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# Shocks in sand flowing in a silo

## Abstract

We study the formation of shocks on the surface of a granular material draining through an orifice at the bottom of a quasi-two dimensional silo. At high flow rates, the surface is observed to deviate strongly from a smooth linear inclined profile giving way to a sharp discontinuity in the height of the surface near the bottom of the incline, the typical response of a choking flow such as encountered in a hydraulic jump in a Newtonian fluid like water. We present experimental results that characterize the conditions for the existence of such a jump, describe its structure and give an explanation for its occurrence.

The flow of granular materials presents a multitude of experimental and theoretical challenges in many-body physics, as manifested in the unusual collective behavior of a large assembly of macroscopic grains that interact with each other through collisions and friction. The phenomena of interest in quasi-static motion range from jamming transitions, the formation and evolution of shear bands, and the transmission of forces and acoustic signals in granular packing . In the dynamical regime associated with technological applications such as silo flows, other questions of interest include the origin and maintenance of fluctuations and their relation to mean flows in the bulk, and the nucleation and evolution of avalanche like behavior in the vicinity of the surface .

A system of long-standing technological interest in this last situation is associated with flow in a silo. Building on an understanding of simple properties such as the flow rate as a function of the draining orifice size and the shape of the silo , recent work has focused on the details such as the form of the velocity profile of the bulk flowing regions. In  we studied the flow in the vicinity of the orifice of a silo. The predominant flow is restricted to a parabolic region centered at the origin and may be interpreted in terms of simple diffusion models . Here, we complement those studies by considering the dynamical evolution of the form of the free-surface in a quasi two-dimensional silo flow.

Our system consists of a flat-bottomed silo that is quasi-two-dimensional: 89 cm wide, 45 cm high and 2.54 cm deep, the last being between 25-1000 times the typical grain size. The orifice itself has a square cross-section of width equal to that of the silo, with an attached valve to control the flow rate $`Q`$ (see Fig. 1). We use spherical glass grains with diameters $`1`$ mm, $`500`$ $`\mu `$m, $`100`$ $`\mu `$m, and $`30`$ $`\mu `$m to study the dependence of the phenomenon on grain size.

The surface and the bulk of flow is visualized through the glass side walls of the silo using two types of CCD cameras. The Kodak ES 1.0 digital camera with a resolution of 1000 pixels $`\times `$ 1000 pixels with a maximum frame rate of 30 per second was used to measure the surface profile and to determine the location of the static and mobile regions inside the silo. A second high speed Kodak camera with a maximum frame rate of 1000 per second and resolution of $`256\times 240`$ pixels was used to measure the velocity of the particles. By focusing in small regions where a particle corresponds to 3-4 pixels, we are able to identify and track individual particles over consecutive frames with an accuracy of $`<0.1`$ pixels and thus determine the velocity.

When the orifice is opened, bulk flow is rapidly established and the free surface initially subsides as an inverted Gaussian and then quickly develops in to a V shape. The angle of inclination of the surface approximately corresponds to the angle of repose of the glass beads. For low flow rates, the free-surface has a constant slope, as shown in Fig. 2(a). However as the flow rate is increased past a threshold by opening the valve, the inclined free-surface is no longer linear but shows a region of abrupt height transition right above the orifice, as shown in Fig. 2(b).

This unusual surface feature is similar to a hydraulic jump in a Newtonian fluid observed when a stream of liquid encounters an obstacle (such as observed when water impinges onto a flat plate). Past work  has shown that shock-like features similar to hydraulic jumps are observable in granular flows in the presence of an externally introduced physical obstacle such as a vertical plate in a channel flow. In these studies it was noted that the the ratio of inertial force to the gravitational force in the system given by the Froude number exceeds one, in analogy to the hydraulic jump observed in a fluid. Although, in granular flow it is less obvious that this is important as in fluids where it corresponds to the flow velocity exceeding the wave speed for shallow depths. This fact was also noted earlier .

In the case of the silo flow treated here, the jump is spontaneously generated by the flowing grains which creates its own “obstacle” by choking right above the orifice. Moreover, unlike in a Newtonian fluid or in the channel flows of granular materials where the entire fluid is in motion, here the grains exist in different “phases” in different regions; away from the orifice and the free-surface, they barely move at all, in the neighborhood of the orifice they move slowly, near the free-surface they flow like liquids, and veritably boil into a gas in the vicinity of the free-surface shock \[Fig. 2(c)\]. To understand the formation of the free-surface shock it is important to understand the nature of the granular flow below the surface. We locate the surface and the boundary between the mobile and static regions as the silo empties using the high resolution digital camera. Two temporally separated images are subtracted to determine the boundary between static and mobile regions. This boundary along with the surface is shown for one-half of the silo in Fig. 3 as the granular matter discharges.

Since all the grains must eventually exit through the orifice, the vertical velocity $`v(x,y)`$ is largest there, and the horizontal velocity $`u(x,y)`$ is smallest. However, as one moves away in the vertical direction $`v`$ gets smaller, while $`u`$ correspondingly becomes larger, and the extent of the flowing region becomes larger. As voids diffuse upwards from the orifice, they explore a larger and larger distance in the horizontal direction, and the bulk flow seems to be driven by diffusive motion. In fact, the flow in the silo close to the orifice can be described remarkably well in terms of an invariant boundary between flowing and non-flowing regions of the form $`yx^2/d`$ with $`d`$ being the grain diameter , consistent with the kinematic model for silo flows .

The flow near the free surface outside this parabolic region is confined to a shallow layer where particles move essentially parallel to the surface. However above the orifice, the flow near the free surface changes from predominantly along the surface to a bulk flow towards the orifice. The size of this intermediate region is a function of the height $`h`$ of the free surface above the orifice; this region is very large at early times, and gets progressively smaller. We parameterize this intermediate region using the distance $`l`$ from the bottom of the surface to the point where the flow can be described by the parabola (dashed line in Fig. 3). The inset to Fig. 3 shows $`l`$ as a function of $`h`$. Using the high speed camera, we measured the velocity of particles $`v_s(s,z)`$ in the neighborhood of four equidistant locations along the free surface, with $`s_i,i=14`$ indicated in Fig. 3 as a function of the depth $`z`$ perpendicular to the surface. In Fig. 4, we plot $`v_s(s_i,z)`$ vs. $`z`$ on a log-linear scale. The velocity decays rapidly for the shallow flowing regions ($`s_1,s_2`$) and is described by $`v_s(s,z)=v_0\mathrm{exp}(\alpha _1z/d\alpha _2(z/d)^2)`$ where $`\alpha _1`$ and $`\alpha _2`$ are dimensionless quantities that depend on the location of the surface. In the intermediate region ($`s_3,s_4`$), the velocity profile can be described by a single exponential $`v_s(s,z)=v_0\mathrm{exp}(\alpha _1z/d)`$. Fig. 4 also shows that the particles quickly reach a steady velocity characterized by the balance between gravitational forcing and inelastic collisions .

We followed the free-surface as a function of time using the high resolution camera (Fig. 5) while simultaneously measuring $`v_0`$ (Fig. 6) for the 100 $`\mu `$m glass beads. In Fig. 6, we see that $`v_0`$ increases as the silo empties. For low $`Q`$, the surface always remains V shaped throughout the draining process. For larger $`Q`$ the V shaped surface changes into a U shaped surface eventually leading to the formation of a granular jump. For 100 $`\mu `$m beads the shock appears at a height of about 10 cm for a $`Q`$ of 250 g s-1, and at a height of about 6 cm for a $`Q`$ of 170 g s-1. A shock is not observed if the $`Q`$ is decreased further by using the valve. Thus the shock appears only when the surface velocity exceeds a critical value and occurs at a higher height for higher $`Q`$ (dashed line in Fig. 6).

We also used beads of various sizes to study its effect on the appearance of the shock. It has been proposed that the flow rate $`Q(W\alpha d)^{5/2}`$, where $`W`$ is the width of the silo, and $`\alpha `$ is a constant between 0 and 1 depending on the geometry of the grain with size $`d`$ . However, we observe that the size of particles has a greater influence on the flow rate than accounted for by this formula. The maximum $`Q`$ for 30 $`\mu `$m, 100 $`\mu `$m, 500 $`\mu `$m and 1 mm beads was 260 g s-1, 250 g s-1, 230 g s-1 and 200 g s-1 respectively for the same (2.54 cm $`\times `$ 2.54 cm) orifice. In case of 30 $`\mu `$m beads, the shock appears when the surface is approximately 30 cm above the orifice as opposed to the 10 cm for 100 $`\mu `$m. In case of 1 mm beads, a clear shock does not develop although a stagnation zone at the base of the incline surface is observed. We plot the critical height $`h_c`$ versus the flow rate for various $`d`$ in Fig. 7 to characterize the transition of the surface from V-shape to that where a jump is observed. We note that the ratio of the drag force to weight of the particles $`mg`$, is less than $`0.1\%`$ for $`1`$ mm particles and less than $`1\%`$ for $`100`$ $`\mu `$m and therefore negligible. Therefore we believe that it is not the cause of the increase in height. The drag force for $`30`$ $`\mu `$m particles is about $`10\%`$ and may be important. The previous experiments  for 2.54 cm and 1.27 cm wide silos, showed that the wall friction does not significantly add to the drag force experienced by the particles as measured by the angle of repose and the shape of the parabolic flow region and therefore is negligible.

To rationalize these observations, we start by considering the increase in $`v_0`$ which occurs for essentially geometric reasons. The flow rate $`Q`$ is proportional to the grain flux past the dashed lines shown in Fig. 3, and scales as $`W\times v_s(s,z)𝑑z`$, where $`W`$ is the width of the silo. Using the observed exponential dependence of $`v_s(s,z)`$, $`Qv_0\times h_0`$. As the silo empties, the bulk flow is confined to a smaller and narrower region (see Fig. 3). We have observed $`Q`$ by measuring the mass of the granular matter flowing out of the orifice in a fixed interval of time and find that $`Q`$ is constant to within 5% . Since $`Q`$ is constant, $`v_0`$ must increase with time in the intermediate region whose extent simultaneously decreases. Therefore the transition from surface to bulk flow becomes more and more abrupt. This increases the frequency of inelastic collisions in the neighborhood of the valley leading to a region of lower mean velocities (see Fig. 2(c)). The decrease in the horizontal component of the velocity as the grains approach the center of the silo leads to the conditions for a kinematic shock as faster grains pile up behind (and atop) the slower grains. Owing to the symmetry of the flow from either side, the free surface responds by first flattening along its axis of symmetry (see Fig. 5). As $`v_0`$ exceeds a critical value, an abrupt increase in the height of the free surface is the only recourse for the rapidly flowing surface grains which form a granular jump.

In case of collisional granular flows, theoretical approaches have been developed first by  and  using mass-momemtum-energy-conservation to derive continuum equations. These approachs and subsequent improvements have been also reviewed by . However, applying these continuum approachs, especially in case of free boundary conditions as we have on one side of the flow and enduring contacts at the bottom of the surface flow, is extremely difficult. Therefore in the following we attempt scaling arguments to explain the phenomena.

To quantify the criterion for the formation of the jump, we consider the analogous case of a hydraulic jump in a fluid which occurs when the velocity of flow exceeds the propagation speed of a surface perturbation. Dimensional arguments lead to an estimate of the speed of propagation of surface perturbations as $`v_p\sqrt{gD}`$, where $`D`$ corresponds to the depth of the flow . In our case $`D20\times d`$. Therefore $`v_p`$ 14 cm s-1 for 100 $`\mu `$m beads, in qualitative agreement with the surface velocity at which the shock is observed to occur. Finally, because $`v_p`$ increases with $`d`$, this is also consistent with the occurrence of the shock at a much higher height for 30 $`\mu `$m particles and the lack of a shock in case of the larger 1 mm beads.

In conclusion, we have shown that a dynamic jamming event in silo flows can lead to the formation of free surface shocks that are similar to hydraulic jumps in simple fluids whose flow is obstructed. An interesting feature of the granular jump is that the obstruction is generated spontaneously by the flowing grains. We have given a kinematic explanation for our observations, but in the absence of an elaborate theory that describes granular flows, a quantitative explanation remains an open question.

Acknowledgments We thank D. Blair, E. Weeks, and W. Losert for fruitful discussion. This work was supported by the National Science Foundation under grant number DMR-9983659 (Clark), the donors of the Petroleum Research Fund (Clark) and the Office of Naval Research through an NYI award (LM). AK also thanks the Alfred P. Sloan Foundation for its support; LM also thanks ENS-Paris and ESPCI for support via the Chaire Condorcet and Chaire Paris Sciences.


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# 1 Introduction

## 1 Introduction

Tracking of highly energetic particles which scatter under small angles in a strong axial magnetic field provides a prime challenge in future collider experiments. The trajectories of these so-called “forward particles” in the field require excellent measurements of the azimuthal coordinate along the tracks to precisely determine their momenta. For the simultaneous measurement of the radial coordinate only moderate precision is needed to determine their scattering angles with respect to the collision axis.

Gas micro-pattern detectors have been developed over many years for such applications. In particular, the small size readout pattern can handle high particle rates and provide good spatial resolution. Although these detectors were conceived for one-dimensional readout, two-dimensional readout has been made possible by introducing strips with a crossing angle or pads on the backside of the readout substrate . This method however has serious problems associated with the low intensity of induced signals.

A new concept of two-dimensional readout was introduced by applying an etched Kapton111Kapton: Polymid film (Trademark of Du Pont). technology producing crossing strips on the readout side of the substrates . The readout structure is kept at ground potential. Together with gas electron multipliers (GEM), developed by F. Sauli , such detectors can be produced at a reasonable cost and provide sufficient safety margin to be operated in a high rate environment .

## 2 Overview of the Detector Module

The module which is described here is a closed system of four trapezoidal detector units produced on a common board forming a segment of a ring (called the detector module) with the readout electronics and high voltage connections outside the contiguous gas volume of the detector. In between the readout structure and the drift cathode, two gas electron multipliers are inserted.

The separation of the readout stage and amplification stage allows the use of any appropriate readout pattern. While an orthogonal electrode system is considered as the optimum with respect to spatial resolution in both coordinates, it has the drawback of combinatorial ambiguities in case of multi-hit events. In order to optimize the detector for high rate capability and good resolution in the measurements of the particle momenta and scattering angles, a small crossing angle is chosen for the readout strips. The geometrical dimensions of the module have been chosen to correspond to the outer ring of the CMS forward tracker  in order to make as much use as possible of existing tools and equipment.

Figure 1 shows a schematic view of the detector module consisting of three gas gaps formed by frames supporting readout structure, GEM-foils, and drift cathode.

### 2.1 The Readout Structure

The coordinate information is extracted from the signals of strip electrodes produced on a 300 $`\mu `$m thick glass fibre enforced epoxy board. The artwork for the readout structure was produced at CERN222A. Gandi, R. De Oliveira, CERN-EST-SM, Geneva, Switzerland.  using the same technology as for the production of GEM foils. In a first step, the lower strip layer is produced by means of a lithographic method onto a copper-cladded board to which, in a second step, a single-sided copper-cladded 50 $`\mu `$m thick Kapton foil is glued. Again by lithographic means the strips of the upper readout layer are patterned on that foil. Finally, the Kapton on top of the lower strips is removed by a chemical etching process, and the copper strips are gold plated.

The strips of the upper and lower readout layers cross at a relative angle of $`6.7`$degrees. In order to minimize the crossing area and thus the capacitive coupling between the two layers, the strips are not made as straight lines but show a “steplike” shape producing up to 28 radially segmented readout pads (see Fig. 2). The widths of the strips are chosen to approximately equalize the charge sharing between the two readout planes resulting in upper strips that are 120 $`\mu `$m wide and lower strips 240 $`\mu `$m wide. The thickness of the copper strips is about 5 $`\mu `$m. Each plane of the four detector units consists of 256 strips at a pitch of 406 $`\mu `$m.

### 2.2 Gas Electron Multipliers (GEM)

The GEMs have been produced at the same CERN workshop as the readout structure. They consist of a 50 $`\mu `$m thick Kapton foil, copper cladded on both sides. By lithographical methods and chemical etching, a regular hexagonal matrix of holes has been produced. The pitch of the holes is 120 $`\mu `$m and the diameter is 80 $`\mu `$m in the copper and about 45 $`\mu `$m in the Kapton. Applying a voltage difference between both copper sides produces a dipole field high enough to provide gas amplification. Both copper sides have been etched into four electrically segmented units each corresponding in size to that of a readout unit.

### 2.3 Drift Cathode

The drift cathode is made of 360 $`\mu `$m thick Ferrozell333Ferrozell GmbH, Augsburg, Germany. , a glass fibre enforced epoxy, on which a 20 nm thick layer of gold has been evaporated. Due to the low density of 1.75 g/cm3 the thickness corresponds to 250 $`\mu `$m glass but with a much higher mechanical stability. The thermal expansion coefficient of Ferrozell ($`1.610^5`$K-1 ) is comparable to that of Stesalit444Stesalit AG, Zullwill, Switzerland. (the material of the support frames) and so no thermal stress is expected.

### 2.4 Frames

The module frames are manufactured of Stesalit in the mechanical workshop of the IEKP Karlsruhe. Because of the small thickness of the drift cathode and the small cross section of the frames, an additional 2 mm top frame has been added to provide additional mechanical stability for supporting the GEM foils. The spacer frame between drift and upper GEM has a height of 3 mm. Between the two GEMs, and between the lower GEM and the readout plane, 2 mm spacer frames are used. The width of the frames is 3 mm. While the primary ionization volume of 3 mm thickness is typical to minimize the time of charge collection, the 2 mm transfer and induction gaps are optimized to separate the two amplification stages and to guarantee minimal charge diffusion.

## 3 Assembly

The mechanical assembly has to be done thoroughly to ensure a reliable performance of the detector. This requires careful quality control of all components, strict observance of high grade cleanliness during assembly, and dedicated tools which are briefly described in the following sections.

### 3.1 Quality Control

#### 3.1.1 Readout Structure

In order to identify broken strips or shorts, the readout structure is tested by measuring the capacitance between neighbouring strips within each layer, and the capacitance of pairs of strips from the upper and lower layer which are neighbours on the bonding side of the structure. The measurement is performed on a fully automatic probestation which connects the individual pairs to a precision capacitance meter555Keithley 590 CV Analyzer..

Figure 3 shows the result of such a measurement for one individual readout unit. The capacitance values are reduced near the edges of the unit due to the trapezoidal shape of the readout structure resulting in shorter strip lengths on the non–parallel sides. The identification of a small defective region is evident in Fig. 3 where the presence of a short leads to increased capacitance values.

#### 3.1.2 GEM-Foil

The quality control of the GEMs consists of an optical inspection and an electrical test for shorts between both copper sides. Moreover, the electrical insulation is tested in a dry nitrogen atmosphere up to 450 V. To reach this voltage difference a careful “training” procedure is followed. In particular the GEM is operated for 12 hours at 400 V. A leakage current of less than 20 nA at this setting is required for acceptance. As a result, 22 out of 24 delivered GEM foils were accepted.

### 3.2 Gluing the Module

Before mounting, all mechanical parts are cleaned in an ultrasonic bath with de-ionized water and dried in a laminar nitrogen flow cabinet. The GEM foils and the readout structure are thoroughly flushed with dry nitrogen immediately before gluing.

Since each GEM foil is supported only by the thin spacer frame, particular care is given to the assembly procedure of the drift cathode and the GEMs in order to provide enough stability to keep the GEM stretched. In a first step the drift cathode is glued simultaneously between top and spacer frame. After curing, this part together with the next spacer frame is glued to the first GEM foil which is stretched by means of a spring-loaded dedicated tool (see Fig.4).

After curing, this step is repeated to glue the second GEM foil. Finally the readout board and the drift-GEM part are joined, closing the active volume of the detector module. All gluing is done using room temperature curing EPO-Tek 302666Polytec GmbH, Waldbronn, Germany.. Figure 5 shows the assembled module.

### 3.3 Connecting the Module

At distinct locations, the metallization of the GEM foils and of the drift cathode extends to the outside of the detector gas volume, forming the high voltage connection pads. After soldering thin high voltage cables to these pads, the remaining metallized structure is passivated by covering with a layer of epoxy to avoid discharges.

On the low voltage side, the readout strips are wire-bonded to a pitch adaptor reducing the effective 203 $`\mu `$m pitch from the alternating strips of the two readout layers to the 44 $`\mu `$m pitch of the front end chips.

The readout hybrid consists of a ceramic substrate with a set of 4 PreMux front end chips . Each chip has 128 channels of charge preamplifiers, shaper-amplifiers and double-correlated sampling circuitry as well as an analogue multiplexer. The peaking time of the shaper was set at $`45`$ns appropriate for high rate environments. One hybrid serves each of the four individual detector units. Together with an additional output buffer board, a single Flash-ADC channel is sufficient to readout the entire detector module.

The gas mixture is fed into the active detector volume through fan-outs integrated in the short sides of the frames. The gas flow was directed such that the GEM holes were flushed by the gas.

## 4 Detector Performance

The performance of the detector was examined in a high energy muon beam at CERN. The aims of the measurements were to

* establish the region of optimal working parameters,
* explore the detector characteristics in view of the stereo readout of the charges created in a single gas volume, and
* examine the tracking quality where the criteria are the position resolutions, tracking efficiency and purity.

### 4.1 Experimental Setup

The experimental setup was situated in the X5 beam line of the CERN West area. A low intensity muon beam of energy $`100`$GeV traversed a series of detectors placed on an optical bench. Events were triggered by a coincidence of two plastic scintillators of dimensions $`6\times 12`$cm2 and $`2\times 2`$cm2, respectively. A silicon telescope consisting of 4 double-sided detector layers with 50 $`\mu `$m pitch, was used to measure two orthogonal coordinates . The detectors have a sensitive area of $`2\times 2`$cm2 and were positioned in two groups at a distance of 65 cm, allowing for precise predictions of the muon trajectories crossing the GEM detector. The position of the GEM detector was 90 cm behind the second silicon group. The detector was operated with Ar:CO2 in the ratio $`70:30`$ which we consider as a cheap gas mixture with no particular safety risks.

### 4.2 Analysis Tools and Definition of Observables

To analyse the responses of the detectors, the program package IRIS  was used and modified to our needs . The program provides administration of the run-by-run pedestal and noise of each channel, and a clustering algorithm for the measured charge depositions. The cluster algorithm used considers channels with ADC values exceeding two standard deviations of the noise level. Starting at the channel with the maximum charge, all contributing neighbouring channels are grouped into candidate clusters. The main characteristics of the clustering algorithm are:

* The signal charge $`q`$ of each cluster is calculated from the charge sum of all contributing strips in units of ADC counts.
* The cluster position is provided by the charge weighted average position of the contributing strips in units of strip numbers.
* The cluster size is given by the number of consecutive strips contained in the cluster.
* As a measure of the cluster noise, the noise level of the channel with the maximum charge in the cluster is taken.

The program treats the cluster searches in both readout layers of the GEM detector separately.

As a measure of the relative gain we use the most probable value $`Q`$ determined from fits of the Landau distribution to the data.

A further program, described in , was employed to measure the muon trajectories in the silicon telescope using the cluster candidates provided by the IRIS package. This program was used to align the detectors and to predict the muon positions on the GEM detector in order to measure the position resolution $`\sigma `$ in the detector.

The program is further used to determine the tracking efficiency for single muons traversing the GEM detector,

$$\epsilon =\frac{N_{GEM}(|x_{GEM}x_\mu |<5\sigma )}{N_\mu }.$$
(1)
Here $`N_\mu `$ is the number of muon tracks, and the nominator denotes the number of clusters in the detector which are associated with the predicted muon track within $`5`$ standard deviations of the measured position resolution.

The purity of the cluster measurements is determined from

$$\rho =\frac{N_{GEM}(|x_{GEM}x_\mu |<5\sigma )}{N_{GEM}(\mathrm{overlapping}\mathrm{with}\mathrm{telescope})}.$$
(2)
In the denominator, all clusters are considered which overlap with the sensitive area of the silicon telescope.

### 4.3 Signal Distributions

#### 4.3.1 Charge Distributions

Examples of charge distributions of the largest signal cluster in the event are shown in Fig. 6. The down-pointing triangle symbols represent the cluster charges $`q`$ measured in the lower readout layer. The distribution is found to approximately follow a Landau distribution. The corresponding fit is shown by the curve. The signal distribution of the upper readout layer is shown by the up-pointing triangle symbols together with the corresponding fit. This layer collects more charge carriers than the lower readout layer. Note that by construction the pad area of the lower layer is larger than that of the upper layer by a factor of $`2`$, partially balancing the charge collection in the two layers. For this comparison, the small regions where the two readout layers cross have been excluded from the distributions. The circle symbols represent the event-by-event sum of the charges collected in both layers, and the curve gives the corresponding fit.

The charge relation of the two readout layers is further analysed in Fig. 7a. The box symbols represent the largest signal clusters found in the upper and lower readout layers. The distribution shows a strong correlation between the two signals together with a tail towards larger signals in the upper layer.

The histogram in Fig. 7b shows the charges collected in the upper readout layer while restricting the lower layer signals to the interval $`700q800`$ADC units. The symbols show the charge measurements relating to events where the charge collection appeared within the region of the $`3.4`$mm long pads. The tail towards larger signals in the upper readout layer therefore originates from the small regions where the strips of the two layers cross.

For charge collection within the pads, the signals of the upper readout layer are larger by a factor of $`1.5\pm 0.1`$ compared to the lower readout layer as is shown in Fig. 7a by the symbols together with a linear fit to these values. The Gaussian fit of Fig. 7b gives a width of $`\sigma _q10\%`$ which demonstrates a strong charge correlation between the two layers.

In the region where the two layers cross, the signal of the upper layer is found to be a factor of $`2`$ above that of the lower layer (not separately shown in the figure).

#### 4.3.2 Number of Strips Contributing to the Clusters

The spatial extent of the charge cloud collected on the readout layers gives additional information on the signal characteristics and the stability of the operating conditions. Examples of the number of strips contributing to the cluster with the largest signal in the event are shown in Fig. 8 as a function of the cluster charge $`q`$. In Fig. 8a, the drift field was above $`E_D=2`$kV/cm. The average cluster size (plotted as triangle symbols) varies between $`23`$ strips per layer and increases with $`q`$, as expected from an increasing number of neighbouring channels exceeding the noise cut applied in our cluster finding algorithm. The dependence is compatible with a logarithmic increase of the mean cluster size with its signal charge and the curve shows the corresponding fit.

Below $`E_D=2`$kV/cm (Fig. 8b), the number of strips contributing to the clusters are found to be much larger on average compared to the measurements above this drift field value. Since the same time delay relative to the trigger signal was used in all measurements, this effect presumably results from the electronics when the electron arrival times change with smaller drift velocities. In all following studies we therefore use the distribution of the cluster width as a criterion to ensure stable operating conditions.

### 4.4 Determination of the Working Parameters

In order to determine the optimal field strengths and to derive the corresponding signal in comparison to the noise level, field scans have been performed and analysed with respect to the cluster with the largest signal in each layer using the following conditions,

1. The scans were analysed for detector regions with a uniform noise level of the contributing strips of about 15 ADC counts. This allows our cluster signal over single strip noise values to be converted to other definitions of the cluster noise.
2. Events where the charges are collected in the crossing region of the two readout layers are excluded. The charges of the small fraction of signals from the crossing region can be derived with the information given above.
3. To reject clusters not associated with muons traversing the detector, both readout layers have to show a signal cluster in the region covered by the beam.

In the case of the drift field scan, where the statistics have been relatively small owing to the $`6\times 12`$cm2 scintillator used for triggering, only condition 1) was applied together with the requirement of a hit in one of the silicon layers in front of the GEM detector.

#### 4.4.1 Scans of the Charge Collecting Fields

a) Drift Field. In Fig. 9, the drift field strength has been varied while fixing the strength of the other fields ($`E_T=4.5`$kV$`/`$cm, $`E_I=4.3`$kV$`/`$cm, $`\mathrm{\Delta }U_{GEM}=430`$V). The vertical axis represents the relative gain $`Q`$, measured in the lower readout layer. The inner error bars represent the statistical errors of the fits, the total errors include a conservative estimate of the uncertainty resulting from varying the binning and the region of the fits. The scale on the right axis gives the ratio of the relative gain divided by the average noise of a single channel contributing to the cluster.

The measurement exhibits a maximal $`Q`$ at about $`E_D24`$kV$`/`$cm. Here the signal over single strip noise is approximately $`50`$. For values above $`E_D=4`$kV$`/`$cm, the signal is reduced. Simulations have shown that at high values of the drift field the proportion of the field lines ending on the upper GEM foil increases, leading to losses of primary electrons .

Instructive information on the region of low drift field values comes from Fig. 8 which was described in section 4.3.2. The open diamond symbols in Fig. 9 denote measurements with significantly larger cluster sizes compared to the other settings of the drift field. Although the relative gain is already large at $`E_D=1.5`$kV/cm, stable operating conditions start at $`E_D=2`$kV/cm.

b) Transfer Field. In Fig. 10, the relative gain $`Q`$ is shown as a function of the transfer field, keeping the other fields fixed ($`E_D=3`$kV$`/`$cm, $`E_I=5`$kV$`/`$cm, $`\mathrm{\Delta }U_{GEM}=430`$V). In this figure the down/up pointing triangle symbols represent the signals measured in the lower/upper readout layers. The circles give the charge sum of the two layers. The solid line gives a guidance to the eye on the measurements of the lower readout layer. The transfer field leads to maximum charge values in the region of $`E_T46`$kV$`/`$cm. The corresponding signal over single strip noise is around $`50`$ in the lower readout layer and $`80`$ in the upper layer respectively.

The dashed lines give the expected signals in the upper layer and the layer sum from the charge correlation discussed in Fig. 7. The good agreement of the upper layer measurements with this prediction shows that the charge correlation is a characteristic of the detector and is independent of the field values explored here.

The average cluster width was found to increase with the cluster charge $`q`$ at a similar rate as seen in Fig. 8a, implying good operating conditions for all measurements of the transfer field.

c) Induction Field. In Fig.11, the dependence of the relative gain $`Q`$ is shown as a function of the induction field strength $`E_I`$. The other fields remained fixed at $`E_D=3.5`$kV$`/`$cm, $`E_T=4.5`$kV$`/`$cm, and $`\mathrm{\Delta }U_{GEM}=430`$V. The signals increase with increasing $`E_I`$, reaching a plateau for $`E_I>4`$kV$`/`$cm, with a signal over single strip noise ratio of about $`50`$ and $`80`$ in the lower and upper readout layers respectively. The measurements remain in this plateau, consistent with the field lines ending on the readout structure.

An analysis of the cluster widths showed much larger clusters, on average, at the lowest induction field value (open symbols) compared to all other measurements (full symbols). Good operating conditions were reached for $`E_I1.5`$kV/cm.

#### 4.4.2 Scans of the Gas Electron Multiplier Fields

In Fig. 12, the dependence of the relative gain $`Q`$ on the voltage applied to the two sides of the first GEM foil is shown by the solid symbols. The other fields were at $`E_D=3.5`$kV$`/`$cm, $`E_T=4.5`$kV$`/`$cm, $`E_I=5.5`$kV$`/`$cm, and $`\mathrm{\Delta }U_{GEM2}=400`$V. The open symbols show the corresponding scan of the second GEM voltage, keeping $`\mathrm{\Delta }U_{GEM1}=400`$V. The measurements exhibit a strong increase in dependence of the applied voltage as expected for gas electron amplification and the behaviour is the same when varying the first or second GEM voltage. To guide the eye, the solid curve represents an exponential fit to the lower readout layer measurements which was chosen to be quadratic in the GEM voltage to account for the large interval covered by the scans. The dashed curves are the predicted charge values for the upper layer and layer sum, according to the result of Fig. 7, which again illustrates the consistent behaviour of the charge sharing between the two readout layers.

The analysis of the cluster widths confirmed stable operating conditions at all field values under study.

### 4.5 Tracking Quality

To examine the tracking quality of the GEM detector, muon tracks were reconstructed in the silicon telescope and extrapolated to the surface of the GEM detector. For this analysis, runs with different gains were used, taking into account all clusters reconstructed in the upper and lower readout layers. After alignment of the detectors, the GEM detector was tested in two steps,

1. First, the two readout layers were considered independently of each other, providing measurements of the coordinate perpendicular to the pads of the muons traversing the detector.
2. Then combinations of the information of both layers were analysed. Of special interest are the sum and the difference of the position measurements. Owing to the small effective crossing angle of the two layers, the position sum gives an improved determination of the coordinate perpendicular to the pads. The difference in the positions provides a measure of the coordinate along the pads of the readout structure.

#### 4.5.1 Spatial Resolution

Examples of the differences between the predicted muon tracks and the positions measured in the GEM detector are shown in Fig. 13. The precision reached for the single layer measurements is found to be $`\sigma 80\mu `$m as determined by the Gaussian fits, and is improved to $`\sigma 50\mu `$m when using both layers. This resolution compares well with the resolution obtained in detectors with one-dimensional readout of 200 $`\mu `$m pitch .

The resolution of the determined coordinate along the pads exhibits a broad plateau, owing to the pad size of $`3.4`$mm being much larger compared to the extent of the charge cloud. Here two measurements are compared, where one was taken at high gain (solid circles), and the other at low gain (open circles). Both distributions have been fitted using a parameterization with exponential edges, showing a full width at half maximum of $`2.8`$ mm and shorter tails for the measurement with the larger signal clusters.

In Fig. 14, the dependence of the position resolution $`\sigma `$ perpendicular to the pads on the relative gain $`Q`$ of the clusters is shown, neglecting contributions from the finite resolution of the silicon telescope. The up/down pointing triangle symbols denote the upper/lower single layer information, and the circles give the result of the combined layer information. As expected, the position measurements are best at high gain.

The quality of the measurement of the coordinate along the $`3.4`$mm long pads is shown in Fig. 15 as a function of the summed most probable signal-charge of the two layers. To give values comparable to the Gaussian widths shown in Fig. 14, we present here the width of the residual distribution containing 67 % of the detected events. We observe a resolution in the direction along the pads of $`\sigma 1`$ mm.

#### 4.5.2 Detection Efficiency and Rejection of Combinatorial Background

The efficiency, equation (1) in section 4.2, of detecting a muon track in the single layers and their combinations is shown in Fig. 16 as a function of the relative gain $`Q`$. The efficiencies reach $`97.5\%/96\%`$ for the upper/lower layer. The differences in efficiency can be attributed to the different fractions of the charge captured by in the two layers. Since both layer measurements are correlated due to the common primary ionization process, the combined measurements reach also efficiencies of $`96\%`$.

To demonstrate the potential of rejecting “ghost hits” using the position and charge correlations between the two readout layers, the purity equation (2) is studied in Fig. 17 as a function of the relative gain $`Q`$. In Fig. 17a, the purity of the single layer measurement (triangle symbols) is shown to decrease with increasing cluster charge to the level of $`70\%`$ in the region overlapping with the silicon telescope. This is understood to arise from the increasing number of channels exceeding the noise threshold of the cluster definition.

Using the information of both layers provides an additional tool to reject the combinatorial ghost hits (Fig. 17b). Restricting the combinations to the area of the telescope and exploiting the charge correlation shown in Fig. 7 rejects most wrong combinations and background hits with insignificant losses of the efficiency.

## 5 Conclusion

We have presented the construction of a large micro pattern gas detector with a new two-layer readout design, optimized for forward particle detection in the endcap of a collider experiment, and suited to low-cost mass production. Using a high energy muon beam, we demonstrated that the detector is well operational under safe gas conditions over a wide range in the settings of the different electrical fields. The small effective crossing angle of $`6.7`$ degrees of the two readout layers, with $`406\mu `$m pitch each, allows one coordinate to be measured with $`\sigma 50\mu `$m precision. In addition, the perpendicular coordinate can be determined with a precision of $`\sigma 1`$ mm at a pad length of $`3.4`$mm. The efficiency of detecting muons with the combined layer measurements has been determined to reach $`96\%`$.

The performance tests give a significant part of the information required for applying the detector concept in a modern collider experiment. Although our detector has not been tested in a high intensity hadronic environment, we remark that micro-pattern gas detectors with GEM foils have been operated successfully under LHC equivalent conditions .

## Acknowledgements

For interesting comments and discussions we wish to thank G. Barker and S. Kappler. We thank our colleagues from the CERN accelerator devision for the successful operation of the muon test beam. For financial support we are grateful to the Bundesministerium für Bildung und Forschung (BMBF 05-HC8VK17). One of us (M.E.) wishes to thank Th. Müller and the IEKP group of the University Karlsruhe for their hospitality, and the Deutsche Forschungsgemeinschaft for the Heisenberg Fellowship.


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# Higgs plus two jet production at LHC and VLHC

## I Introduction

Gluon fusion and weak-boson fusion (WBF) are expected to be the most copious sources of Higgs bosons in $`pp`$ collisions at the Large Hadron Collider (LHC) and a future Very Large Hadron Collider (VLHC). Beyond representing the most promising discovery processes CMS ; ATLAS ; wbf , these two production modes are also expected to provide a wealth of information on Higgs couplings to gauge bosons and fermions Zeppenfeld:2000td . The extraction of Higgs boson couplings, in particular, requires precise predictions of production cross sections.

A key component of the program to measure Higgs boson couplings at a $`pp`$ collider is the WBF process, $`qqqqH`$ via $`t`$-channel $`W`$ or $`Z`$ exchange, characterized by two forward quark jets wbf ; Zeppenfeld:2000td . QCD radiative corrections to WBF are known to be small WBF\_NLO  and, hence, this process promises small systematic errors. $`H+2`$ jet production via gluon fusion, while part of the inclusive Higgs signal, constitutes a background when trying to isolate the $`HWW`$ and $`HZZ`$ couplings responsible for the WBF process.

In two recent papers DKOSZ  we presented the details of the calculation and some results for the real-emission corrections to gluon fusion which lead to $`H+2`$ parton final states, at order $`\alpha _s^4`$, at LHC energies. The contributing subprocesses include quark-quark scattering which involves top-quark triangles, quark-gluon scattering processes which are mediated by top-quark triangles and boxes, and $`ggHgg`$ which requires pentagon diagrams in addition. In these papers we investigated the validity of the large top-mass limit ($`m_t\mathrm{}`$) by comparing a few distributions computed using the heavy-top effective Lagrangian kauffman  with the corresponding ones computed keeping $`m_t`$ finite. In addition, we studied the renormalization and factorization scale-dependence of the resulting $`H+2`$ jet cross section, and discussed some phenomenologically important distributions at the LHC.

In this contribution, we extend the analysis to the higher energy $`pp`$ collisions of a VLHC, at center of mass energies $`\sqrt{s}=50,\mathrm{\hspace{0.33em}100}`$ and 200 TeV. In particular, we investigate the cuts that need to be applied in order to enhance WBF signals with respect to gluon fusion contributions.

## II $`𝑯+2`$ jet production at LHC and VLHC

The gluon-fusion processes at $`𝒪(\alpha _s^4)`$, together with weak-boson fusion, are expected to be the dominant sources of $`H+2`$ jet events at the LHC and VLHC. The relative size of the two contributions decides the impact which gluon-fusion will have on the study of WBF processes. The gluon-fusion cross sections diverge as the final-state partons become collinear with one another or with the incident beam directions, or as final-state gluons become soft. A minimal set of cuts on the final-state partons is required to define a finite $`H+2`$ jet cross section, and these cuts should at the same time anticipate detector capabilities and jet finding algorithms.

We consider two broadly defined sets of cuts: a selection for generic $`H+2`$ jet events (called “inclusive cuts”) and a more stringent selection which is typical for WBF studies (“WBF cuts”). In going from LHC to the higher VLHC energies, harder jet cuts will have to be imposed, in particular on the jet transverse momentum, $`p_{Tj}`$. We distinguish between LHC and VLHC specific cuts:

* Inclusive cuts

$`\mathrm{LHC}:`$ $`p_{Tj}>20\mathrm{GeV},|\eta _j|<5,R_{jj}>0.6,`$ (1)
$`\mathrm{VLHC}:`$ $`p_{Tj}>30\mathrm{GeV},|\eta _j|<6,R_{jj}>0.6,`$ (2)
* WBF cuts: previous inclusive cuts plus wbf

$`\mathrm{LHC}:`$ $`|\eta _{j_1}\eta _{j_2}|>4.2,\eta _{j_1}\eta _{j_2}<0,m_{jj}>600\mathrm{GeV},`$ (3)
$`\mathrm{VLHC}:`$ $`|\eta _{j_1}\eta _{j_2}|>5,\eta _{j_1}\eta _{j_2}<0,m_{jj}>3\mathrm{TeV}.`$ (4)

In general, the gluon fusion differential cross section tends to peak for central jets and and at a relatively small invariant mass, $`m_{jj}`$, of the dijet system. This is because final-state gluons tend to be soft and the energy of initial gluons is restricted due to the rapid fall-off of the gluon distribution, $`g(x,\mu _f)`$, with increasing $`x`$. The WBF cuts then enhance the WBF contribution with respect to gluon fusion. For the inclusive cuts, which allow soft events, the gluon fusion cross section dominates over WBF by a factor 3–10. The WBF cuts force the two tagging jets to be well separated in pseudorapidity, $`\eta `$, they must reside in opposite detector hemispheres and they must possess a large dijet invariant mass. The combination of these requirements forces the gluon fusion cross section below the WBF rate for all machine energies.

This is demonstrated in Table 1, where the expected $`H+2`$ jet cross sections are shown for Higgs masses of 115, 160, and 200 GeV, and for the two sets of cuts introduced previously. The gluon fusion cross sections depend only weakly on the Higgs mass. Cross sections correspond to the sum over all Higgs decay modes: finite Higgs width effects are included. We use CTEQ4L parton-distribution functions cteq4l . The factorization scale was set to $`\mu _f=\sqrt{p_{T1}p_{T2}}`$ and we fix $`\alpha _s=\alpha _s(M_Z)=0.12`$. Different choices for the renormalization and factorization scales have been discussed in Ref. DKOSZ , where a strong dependence on the renormalization scale was found for the gluon fusion cross section.

It is instructive to consider the dijet invariant mass distributions for our two sources of $`H+2`$ jet events. Within the WBF cuts (but without the $`m_{jj}`$ constraint) they are shown in Fig. 1. At machine energies below 100 TeV, WBF soon dominates the $`m_{jj}`$ distribution: a relatively modest $`m_{jj}`$ requirement (500 GeV at the LHC, 1 TeV at a 50 TeV machine) will suffice, while retaining most of the WBF signal. At higher collision energies WBF only dominates at very large dijet invariant masses, and cuts at 2 or 4 TeV will come at a huge cost of WBF cross section. In addition, since the jet transverse momenta in WBF events are tied to the weak boson masses, such cuts leave us with dijet systems with very large rapidity separation. Containing such events will require superior rapidity coverage of VLHC detectors, up to $`|\eta |=7`$.

## III Conclusions

As the center-of-mass energy is increased at very high energy hadron colliders, the mix of $`H+2`$ jet events shifts more and more to gluon fusion induced events, even with cuts geared towards the enhancement of weak boson fusion. A separation of the two sources is partially possible with the rapidity and invariant mass cuts discussed above. However, other distinguishing characteristics will have to be exploited. Chief among these will be the different color structure of the events: $`t`$-channel color singlet exchange for WBF, $`t`$-channel color octet exchange for gluon fusion. The resulting suppression of soft jets in the central region for WBF events wbf ; bjgap  will need to be studied in detail to prepare tools for the isolation of WBF events at a VLHC.

###### Acknowledgements.

This summary is based on work done with V. Del Duca, W. Kilgore and C. Schmidt, whom we thank for enjoyable collaborations and discussions. C.O. acknowledges the support of a DPF Snowmass Fellowship. This research was supported in part by the University of Wisconsin Research Committee with funds granted by the Wisconsin Alumni Research Foundation and in part by the U. S. Department of Energy under Contract No. DE-FG02-95ER40896.


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# Origin of the galaxy morphology

## 1 Introduction

In the current most plausible Cold Dark Matter (CDM) cosmology, larger halos increase their mass by the progressive mergers of smaller clumps. Due to these progressive merger events, galaxies have formed and evolved. Such merger events could trigger star bursts depending on mass of a merging object. In other words, star formation history reflects the strength of the interaction between a galaxy and merging objects. Also, a several merger events strongly affect the development of the morphology of galaxies as assumed in semi-analytic models. In the most advanced semi-analytic models, N-body simulations of dark matter particles are used to obtain the merging history of halos. By combining the description of radiative cooling, hydrodynamics and star formation with the obtained merging history, such models successfully have explained the various qualitative predictions. Here, we show the results of similar approach but using a fullly numerical model. In contrast to the semi-analytic models, we use our high resolution Smoothed Particle Hydrodynamics (SPH) models. With our SPH code, we try to tackle the problem of the galaxy morphology. We have done a several handful high-resolution SPH simulations and analyzed the merging history of such models. Accordingly, we can see the relation between the obtained morphology and the merging history or other physical properties of the model.

## 2 Method and Initial Models

In the CDM cosmology, the early stage of the formation of galaxies involve the progressive merger of sub-galactic clumps. To properly model the dynamics of the merging history, we adopt the three-dimensional SPH method. Main features of our SPH code are (1) N-body integrator using GRAPE, (2) metallicity dependent cooling function, (3) a star formation algorithm and (4) a self-consistent treatment of chemical enrichment history of interstellar matter (ISM). For initial models, we set up 3 $`\sigma `$ over-density sphere with the small scale CDM power spectrum. We assume the standard CDM model, the mass of the sphere is $``$ $`10^{12}`$ $`M_{}`$, and the baryon fraction is 0.1. We produce 36 such sphere using different seeds for the random number generator. We evolve each model from redshift (z) $``$ 25 to $``$ 1. Each model starts with the number of particles (N) $``$ 35,000 - 55,000 (a half for gas particles and others for dark matter particles) and ends with N $``$ 70,000 - 110,000 (Nstar $``$ 42,000 - 76,000). These differences among models depend on the seed for the random number generator.

## 3 Results

By examining the projected density at z $``$ 1, we can classify each model with the its appearance. Three major types are A) a spiral galaxy, B) an elliptical galaxy, and C) multiple galaxies. Each type shows different star formation history (merging history) as shown in Figure 1. There are 8 galaxies which are classified as the type-A. Evolution of star formation rates (SFR) for these model have a strong peak in the early stage of evolution (the left panel). The type-B models show two peaks in the SFR history (the center panel). Moreover, the type-C models typically show more than two peaks (the right panel). One such model has two close dwarf galaxies and shows second and third peaks in the SFR plot. By examining the evolution of the particle orbit, these second and third peaks are caused by close encounters with dwarfs. At this time, the long interval of the output of the particles data prevent us to do a detailed analysis of the merging history. We will fix this problem in the future work.

As an example of other application of our approach, we plot compute evolution of global history of our model in Figure 2. In the left panel, the history of \[Fe/H\] as a function of redshift is plotted. The solid ane dashed lines correspond to the metallicity for star and gas particles and for only gas particles, respectively. The global star formation history is presented in the right panel. Since all 36 models used here start from high density peak, the peak SFR occurs much higher than expected. By increasing the number of models and classifying the model with a more systematic way, we can plot the global star formation for different type of galaxies in the future work.


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# Atomic-Scale Structure of Dislocations Revealed by Scanning Tunelling Microscopy and Molecular Dynamics

thanks: Corresponding author

## Abstract

The intersection between dislocations and a Ag(111) surface has been studied using an interplay of scanning tunneling microscopy (STM) and molecular dynamics (MD). Whereas the STM provides atomically resolved information about the surface structure and Burgers vectors of the dislocations, the simulations can be used to determine dislocation structure and orientation in the near-surface region. In a similar way, the sub-surface structure of other extended defects can be studied. The simulations show dislocations to reorient the partials in the surface region leading to an increased splitting width at the surface, in agreement with the STM observations. Implications for surface-induced cross slip are discussed.

Dislocations at surfaces play a major role in many areas of materials science. Dislocations intersecting surfaces are for example very important for the control of growth and solidification processes. Steps terminating at screw dislocations are ideal for continued crystal growth Hirth and Lothe (1968) and dislocations can strongly modify the surface stress important for atomic mobility and island nucleation in growth from the gas phase Brune (1998). Dislocation-surface interactions also play a crucial role in determining the fracture toughness of a material since the emission and absorption of dislocations at a crack tip controls the possible blunting of the tip Carlsson and Thomson (1998).

However, the atomistic understanding of the behavior of dislocations at surfaces is still very scarce de la Figuera *et al.* (1998); Rodríguez de la Fuente et al. (2001); Marks (1983); Cox *et al.* (1990); Samsavar *et al.* (1990); Wolf and Ibach (1991). Bulk dislocations have in the past been studied extensively with electron microscopy (EM) and in some cases it has been possible to obtain atomic-scale information by imaging columns of atoms along a straight bulk dislocation Spence (1999). It is not possible to obtain similar resolution with EM for dislocations at surfaces. STM on the other hand is the technique of choice to reveal atomic-scale surface structures such as surface dislocations, but STM is blind with respect to the region beneath the topmost layer.

In this Letter we show how STM observations of a dislocation intersecting a surface can be combined with atomistic simulations to provide detailed atomistic information about the structure of the dislocation in the near-surface region. The good agreement between experimentally observed and simulated surface structures gives credibility both to the interpretation of the surface structures as signatures of dislocations and to the calculated structures below the surface. The same principles can be used to study the interactions between surfaces and other extended defects such as grain boundaries.

Consider a bulk dislocation that intersects a surface. If the total Burgers vector has a nonzero component along the surface normal, a surface step will end at the dislocation. If the dislocation is split into partial dislocations, a step may be seen between the partial dislocations, even if the total Burgers vector is parallel to the surface. From an atomic resolved STM image, the in-plane component of the Burgers vector can also be determined, allowing a direct determination of the Burgers vectors of the individual partial dislocations.

The STM cannot, however, determine the edge or screw character of the dislocations as it gives no information about the line vector of the dislocation. Information about the line vector and the sub-surface structure can be obtained from an interplay with MD simulations.

The STM measurements were performed on a single crystal Ag(111) surface in two ultra-high vacuum systems equipped with standard facilities for sample preparation and characterization. One chamber houses a fast-scanning, variable-temperature STM Besenbacher (1996), the other one a low-temperature STM Meyer (1996). The clean Ag(111) surface was prepared by several sputtering-annealing cycles.

Several kinds of dislocations were found in the studied samples. In a number of cases, a surface step ends at a dislocation, see Fig. 1. Despite a significant amount of surface diffusion, the structure of the dislocation itself is very stable. Up to a step height of about 0.13 nm, i.e., around 2/3 of the full step height, the positions of the atoms do not change within half an hour. Above this step height the step shows the frizziness expected for Ag(111) at this temperature, as the step is moving while the STM data are collected Morgenstern et al. (1995); Poensgen et al. (1992). This inhibits the determination of the step profile with the same precision as on the lower parts of the step.

In rare cases dislocations with a Burgers vector in the surface plane were observed, and in these cases only a minor perturbation of the surface is seen. In a few cases some features which we interpret as Lomer-Cottrell locks (sessile dislocations with edge character Hirth and Lothe (1968)) were seen.

The simulations were performed using a previously determined Effective Medium Theory (EMT) potential Jacobsen et al. (1987, 1996) for Ag. The potential has been fitted to the elastic constants, the vacancy formation energy, and the intrinsic stacking fault energy in accordance with experimental and *ab initio* data Rasmussen (2000). The simulations have been done at zero Kelvin by minimizing the energy of the system, and at 300 K using Langevin dynamics with a time step of 5 fs Allen and Tildesley (1987). All simulation cells are rectangular with (111) surfaces at the top and bottom of the cells, with free boundary conditions on all surfaces. It is not possible to have periodic boundary conditions in the directions perpendicular to the surface due to the net Burgers vector in the simulation cell. Care was taken to insure that the systems were large enough to prevent unwanted interactions with the other surfaces of the system.

Fig. 2 shows two calculated equilibrium configurations of a dislocation with a Burgers vector of $`𝒃=\frac{1}{2}[110]`$. Fig. 2(a) corresponds to the lowest energy. The dislocation can dissociate according to one of the reactions

$$\frac{1}{2}[110]\frac{1}{6}[21\overline{1}]+\frac{1}{6}[121]\text{dissociating on }(1\overline{1}1)$$
(1)
$$\frac{1}{2}[110]\frac{1}{6}[12\overline{1}]+\frac{1}{6}[211]\text{dissociating on }(\overline{1}11).$$
(2)
The simulation in Fig. 2(a) was set up as two partials according to reaction 1, with the partials initially separated by 2 nm at the surfaces, and the configuration was then allowed to relax. The equilibrium configuration has a line vector of $`[110]`$ and is thus a screw dislocation, although this does not give the shortest dislocation length. The dislocation of Fig. 2(a) was initially set up with this line vector, but dislocations with other line vectors were seen to rotate to this orientation, starting at the surfaces.

Linear elasticity theory predicts that a screw dislocation has lower energy than an edge dislocation and that the elastic repulsion between two screw dislocations at right angles vanishes Hirth and Lothe (1968). The elastic energy is thus significantly lowered if the partials rotate away from the bulk orientation to obtain a more screw-like character. This process is only possible because the surfaces break translation symmetry along the dislocation line, resulting in the changes seen near the surfaces in Fig. 2(a). Similar effects have been seen in simulations of a screw dislocation intersecting a Cu(110) surface Rasmussen et al. (1997).

The surface imprint of the dislocation at the upper surface in Fig. 2(a), where the distance between the partials is increased, corresponds well with the observed structure in Fig. 1. The profile of the surface step ending at the dislocation is shown in Fig. 3 for both the experiment and the simulation, and the splitting width as well as the widths of the individual partials agree well.

The direction of the surface step is not determined by the dislocation, and it may change if surface diffusion adds or removes atoms at the step K. Morgenstern *et al.* . In the simulations, the surface step was placed in the same way as in Fig. 1, i.e. adjacent to the partial with the largest out-of-surface component of the Burgers vector. If an extra half layer of atoms was added to the surface, the step would be in the opposite direction and we would see a high step followed by a low step in Fig. 3.

Another sub-surface structure is possible for the dislocation, that of Fig. 2(b), obtained when the energy of the perfect (undissociated) screw dislocation is minimized. In this case, dissociation begins at the surfaces according to reaction 1 at the top surface and reaction 2 at the bottom surface, in both cases creating partial dislocations rotated towards screw character. The screw-like constriction formed in Fig. 2(b) has a low energy. In Cu such a constriction has been shown to have negative energy compared to the straight dislocation Rasmussen et al. (1997).

The energy difference between the two configurations in Fig. 2 is 4.5 eV, favoring the unconstricted configuration in Fig. 2(a). The surface imprint of the constricted dislocation in Fig. 2(b) is not seen in the STM. Notice, however, that TEM studies of dislocations in thin foils of Cu 10 at.% Al Hazzledine et al. (1975); Wintner et al. (1976) revealed both structures in Fig. 2. Also, Fig. 2(a) indicates that a second much lower splitting width of about 1 nm with no discernible plateau between the partials should be observed experimentally, corresponding to the configuration at the lower surface of Fig. 2(a). If the dislocation had been dissociated on the $`(\overline{1}11)`$ plane instead of the $`(1\overline{1}1)`$ plane, the narrow and wide ends would have been swapped and both configurations are therefore expected at the same surface. We do, however, not observe the narrow configuration, except for dislocations with Burgers vector in the surface plane (see Fig. 4), where both configurations are seen.

The altered dislocation structure near the surface may influence cross slip rates of screw dislocations. Cross slip is the process by which a screw dislocation changes glide plane and is an important process in metals in the late stages of work hardening Seeger et al. (1959). As the cross slip process requires two partial dislocations to first recombine into a perfect dislocation, the rate depends critically on the separation of the partials. The dislocation in figure 2(a) will have a much increased probablility of cross slip near the bottom surface, but not near the top. The dislocation in figure 2(b) has effectively already begun the cross slip process, which can proceed by moving the constriction down along the dislocation.

Figs. 4(a) and (b) show dislocations with Burgers vectors in the surface plane at two different temperatures. No surface step ends at the dislocation, but it is nevertheless visible as it splits into partials that each have a Burgers vector with a component perpendicular to the surface. The dislocation in Fig. 4(b) crosses a step, but this is of minor consequence since the elastic field of a step is small.

In Fig. 4(d) we show step profiles along the dislocations in Figs. 4(a) and (b) as well as from simulations at $`T=300`$ K and $`T=0`$ K. The dislocation dissociates according to the reaction $`\frac{1}{2}[1\overline{1}0]\frac{1}{6}[1\overline{2}\overline{1}]+\frac{1}{6}[2\overline{1}1]`$. Even though the height of the experimental curve could not be determined, good agreement is found between simulations and experiment. The agreement is less good at the higher temperatures. Part of the experimental broadening is due to lower resolution of the image itself and especially of the tip. While the step edge in Fig. 4(b) has an apparent width of 1 nm (consistent with a perfect tip), the step edge in Fig. 4(a) has an apparent width of 2 nm.

The splitting width of the dislocations, i.e. the distance between the centers of the two partial dislocations, can easily be obtained from the step profiles. For the dislocation in Fig. 1 we obtain a splitting with of 6.4 nm, to be compared with 5.5 nm and 7.2 nm in the simulations at 0 K and 300 K, respectively. The experimental data is insufficient to reliably extract splitting width for the dislocations in Fig. 4, the splitting widths in the simulations are 8.1 nm and 11 nm at 0 K and 300 K, respectively. All these values are significantly higher than the bulk splitting widths, measured to be $`d_\text{s}2.1`$ nm for screw dislocations in silver, and $`d_\text{e}8.5`$ nm for edge dislocations Cockayne et al. (1971). In our simulations, the splitting widths far from the surfaces are $`d_\text{s}1.5`$ nm and $`d_\text{e}6.6`$ nm, in reasonable agreement with the experimental values.

Two mobile dislocations may collide and form a Lomer-Cottrell (LC) lock which is a sessile edge dislocation that splits on two different planes. This can, e.g., occur according to the reaction

$$\frac{1}{2}[\overline{1}01]+\frac{1}{2}[01\overline{1}]\frac{1}{2}[\overline{1}10]\frac{1}{6}[\overline{1}1\overline{2}]+\frac{1}{6}[\overline{1}10]+\frac{1}{6}[\overline{1}12]$$

with the line vector along . A surface structure consistent with such a dislocation pinning a surface step is seen in Fig. 4(e). The angle of the sharp v-shape is consistent with the angle between the splitting planes of a LC lock. The step height changes by one third at the two Shockley partials, since they have a component of the Burgers vector perpendicular to the surface. Although there is complete symmetry between the two Shockley partials, the lowest energy configuration spontaneously breaks this symmetry. Linear elasticity theory predicts a ratio between the splitting distances of 3.8:1 Bonneville and Douin (1990). A lower ratio is clearly seen in Fig. 4(e), probably from the influence of the surface. Unfortunately, the large splitting distances make an atomistic simulation with a realistic potential prohibitively expensive.

In summary, we have recorded STM images of dislocations intersecting the Ag(111) surface and measured step profiles of the resulting surface steps. These STM experiments have been compared to atomic-scale simulations with good agreement, even on the quantitative level. We find that this combination of STM and atomic-scale simulations provide a powerful method for studying the surface-induced structural changes of crystal defects.

###### Acknowledgements.

This work was supported by the Danish Research Councils through Grant No. 5020-00-0012. The Center for Atomic-scale Materials Physics (CAMP) is sponsored by the Danish National Research Foundation.


text:
# Gas molecule adsorption in carbon nanotubes and nanotube bundles

## I Introduction

In recent years, carbon nanotubes have been intensively studied due to their importance as building block in nanotechnology. The special geometry and unique properties of carbon nanotube offer great potential applications, including nanoelectronic devices, energy storage, chemical probes and biosensors, field emission display, etc . Gas adsorption in carbon nanotubes and nanotube bundles is an important issue for both fundamental research and technique application of nanotubes. Considerable experimental and theoretical efforts have been devoted to the hydrogen storage in nanotube-based materials . The effect of gas environment on the electronic properties of carbon nanotube have recently attracted certain attention . Upon exposure to O2, NO2, or NH3 gas, the electrical conductance of the semiconducting tubes are dramatically changed . NMR measurements reveal the effect of oxygen on density of state at Fermi level . The resistance of metallic nanotube bundle decreases as gas molecules are removed from the sample . In the field emission application of carbon nanotubes, the influence of various residual gases in vacuum chamber is a critical factor for the long term stability . Theoretically, it has been shown that the O2 adsorption has significant effect on electronic properties of small semiconducting nanotubes . In this paper, we report first principles calculations on individual SWNTs and tube bundles with adsorption of variety of gas molecules including NO2, O2, NH3, N2, H2O, Ar, etc.

## II Computational methods

The self-consistent field (SCF) electronic structure calculations are performed based on density functional theory (DFT) with either localized basis (DMol) or plane-wave basis (CASTEP). The equilibrium geometry, adsorption energy and charge transfer are calculated by using DMol program . During the DMol all electron SCF calculations, a double numerical basis including $`d`$-polarization function (DND) are adopted. The density functional is treated by the local density approximation (LDA) with the exchange-correlation potential parameterized by Perdew and Wang . Geometry optimizations are performed with the Broyden-Fletcher-Goldfarb-Shanno (BFGS) algorithm with convergence criterion of 10-3 a.u on the gradient and displacement, and 10-5 a.u. on the total energy and electron density. More accurate electronic band structure and electron density are calculated by a SCF plane-wave pseudopotential technique (CASTEP) . The ion-electron interaction is modeled by Troullier-Martin norm-conserving nonlocal pseudopotential . The energy cutoff of plane wave basis is chosen up to 760 eV.

To check the validity of present theoretical scheme, we have studied several well-known cases of gas molecule adsorption on the graphene sheet. In Table I, we compare our LDA results with those “best estimated” experimental data given in Ref.. We find that both the equilibrium distance and adsorption energy are well reproduced by our present DFT scheme.

In this work, we studied both zigzag (10,0), (17,0) and armchair (5,5), (10,10) tubes. One-dimensional periodic boundary condition is applied along tube axis. For (10,0) and (17,0) zigzag tubes, we use one molecule per unit cell in tube axis direction. Using one molecule per two unit cells shows no significant difference. For (5,5) or (10,10) tube, due to the short unit cell length, reliable results is obtained by using one molecule per two unit cells. For individual SWNTs, we have carried out static calculations to obtain the binding curve (see Fig.2) and find the equilibrium tube-molecules distance for each system. Full geometrical minimizations are then performed to determine the optimal molecular orientations and distance. Different possible adsorption sites, T (top of an carbon atom), B (top of the center of the C-C bond), C (top of the center of carbon hexagon) have been considered in our calculation. Upon relaxation, we find the deformation of nanotube structure is relatively small and does not significantly modify the electronic properties. In addition to individual SWNTs, we have also investigate the gas adsorption in the SWNTs bundle. A lattice constant 16.8 Å for the (10,10) tube bundle is chosen .

## III Results and discussions

### A Interaction between gas molecule and an individual SWNT

Table II summarizes our results on the equilibrium tube-molecule distance, adsorption energy, and charge transfer for various molecules on (10,0), (17,0) and (5,5) SWNTs . In general, all these gas molecules are weakly binded to nanotube and the tube-molecule interaction can be identified as physisorption. Most molecules studied (with exception of NO2 and O2) are charge donors with small charge transfer (0.01 $``$ 0.035 electron per molecule) and weak binding ($``$ 0.2 eV). For O2 and NO2, both of which are charge acceptor, the charge transfer is not negligible. This is also reflected in their larger adsorption energies.

To illustrate the tube-molecule interaction, Fig.1 shows the atomic structure and total charge density of valence electrons for a H2O molecule adsorbed on (10,0) SWNT. No substantial electron density overlap is found in the region between gas molecule and nanotube, indicating that there is no chemical bond formed. This result agree well with a recent DMol calculation , which show that the water-tube interaction is weak without electric field and can be significantly enhanced by applied field. The binding curve for H2O and NO2 molecules adsorbed on (10,0), (17,0) and (5,5) SWNTs are shown in Fig.2. The tube-molecule interactions are comparable to the van der Waals-like interactions between these molecules and graphite surface . our results show that there is no clear dependence of adsorption on the tube size and chirality (Table II and Fig.2).

### B Gas molecule in tube bundle and on bundle surface

As an example of gas adsorption in the carbon nanotube bundle, we discuss the H2 molecule adsorption in (10,10) SWNT bundle. As shown in Fig.3, four possible sites (surface, pore, groove, interstial) for the H2 adsorption in the tube bundle have been considered. The calculated tube-molecule distance, adsorption energy and charge transfer for the different sites are given in Table III. We find that the adsorption energy and charge transfer of H2 in the interstitial and the groove sites of tube bundle are considerably larger than those on the surface site. The pore site is also energetically more favorable than the surface site. Similar results are obtained for the other gas molecules studied. The enhancement of molecule adsorption on groove and interstitial sites can be understood by the increased number of carbon nanotubes interacting with molecule. Our present results compared well with a previous empirical force field simulation .

### C Electronic properties of SWNT upon molecule adsorption

The electronic band structures near the Fermi level for a (10,0) nanotube adsorbed with NH3 and NO2 are presented in Fig.4 and compared with that of pure nanotube. We find the band structures for either valence or conduction bands of carbon nanotube are not significantly changed upon the molecule adsorption. However, the degeneracies of the energy bands in SWNT are removed by the molecule-tube interaction. The band splitting cause by NO2 is more pronounced than that by NH3. This is consistent with the larger charge transfer and the higher adsorption energy (Table II).

In Fig.5, we present the electronic density of states (DOS) of individual (10,0) SWNTs adsorbed with NO2, NH3, along with that of the pure SWNT. Except for the slight modification on DOS shape due to band splitting, we find the DOS of NH3 adsorbed nanotube is very close to that of pure tube. Similar behavior is obtained for all charge donor molecules studied (N2, H2O, CO2 etc.). Therefore, we suggest that the interaction between nanotube and these gas molecules is weak and does not have significant influence on the electronic structures of SWNTs.

In the cases of NO2 and O2, the interaction between molecule and SWNT are much more pronounced. As shown in Fig.5, the adsorption of NO2 has considerably modified the shape of DOS. Due to existence of a half occupied molecule level near the valence band edge, the coupling between tube and molecule shift the Fermi energy into the valence band and the DOS at the Fermi energy is high. Therefore, a semiconductor SWNT can be turned into $`p`$-type conductor after NO2 or O2 adsorption. Similar results have been obtained in a previous theoretical study on O2 adsorption .

Our present results are supported by recent experiments. For instance, the electrical conductance of an individual semiconducting tube increases dramatically upon NO2 gas exposure and the NO2 is identified as charge acceptor . Collins et al found that the oxygen gas has dramatic effects on conductivity, thermopower, and local density of states of individual semiconductor nanotubes, while Ar, He, and N2 have no noticeable doping effect. Oxygen exposure generally converts semiconducting tubes into apparent conductors . NMR experiment has further proved the increase of density of state at Fermi level of SWNTs after exposure to oxygen  while most other gas like H2, CO2 do not have such effect . Our calculations suggest that this is probably due to the hybridization between the tube valence bands and nearby molecule level. As suggested in Ref., the air exposure effect on the measured properties of as-prepared nanotubes should be carefully examined. Many supposedly intrinsic properties measured on tube samples might be severely compromised by extrinsic air exposure effects. Based on present calculations, we propose that the effects from most gas molecules in the air, such as N2, CO2, H2O, are relatively weak. The air exposure effect should be dominated by O2, which is charge acceptor and make all nanotubes $`p`$ type conductors.

More insight into tube-molecule interaction can be obtained by examining the electron density. Shown in Fig.6 is the electron density of top nine electronic bands near the valence band edge (as shown in Fig.5) of NO2 adsorbed (10,0) tube. Weak coupling is found between NO2 and carbon nanotube. The carbon $`\pi `$ bonds near the molecule are weakened due to the charge transferred from carbon to NO2. We also find charge density redistribution on carbon close to the NO2 molecule. Therefore, we think that the molecule adsorption can induce a local charge fluctuation in the contact region of the nanotube. Such fluctuation may have pronounced effect on the transport properties of metallic SWNT. The charge fluctuation can act as scatting centers for conducting electrons and increase the resistance of a metallic nanotube. In a recent experiment, it was found that the resistance of metallic tube bundle increase with gas molecules (O2, N2, etc) . We have carried out preliminary resistance calculations on the molecule induced charge fluctuations found that significant resistance increase can be detected with a single molecule adsorption. The detailed study on this subject will be reported elsewhere .

## IV Conclusions

In summary, we have performed first principles calculations on the electronic properties of nanotube upon adsorption of gas molecules. We found that all molecules are weakly adsorbed on SWNT with small charge transfer, while they can be either charge donor or accepter of nanotube. The adsorption of some gas molecules on SWNTs can cause significant change in electronic and transport properties of nanotube due to the charge transfer and charge fluctuation. The molecule adsorption on the surface or inside of the nanotube bundle is stronger than that on an individual tube.

###### Acknowledgements.

This work is supported by the U.S. Army Research Office Grant No. DAAG55-98-1-0298, the Office of Naval Research Grant No. N00014-98-1-0597 and NASA Ames Research Center. The authors thank Dr.X.P.Tang, Dr.A.Kleinhammes and Prof. Y.Wu for helpful discussions. We acknowledge computational support from the North Carolina Supercomputer Center.

: zhaoj@physics.unc.edu
: jpl@physics.unc.edu


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# Physics of the radion in the Randall-Sundrum scenario

## I Introduction

Randall and Sundrum (RS) proposed a fascinating solution to the hierarchy problem RS1 . The setup involves two 4D surfaces (“branes”) bounding a slice of 5D compact AdS space taken to be on an $`S^1/Z_2`$ orbifold. Gravity is effectively localized one brane, while the Standard Model (SM) fields are assumed to be localized on the other. The wavefunction overlap of the graviton with the SM brane is exponentially suppressed, causing the masses of all fields localized on the SM brane to be exponentially rescaled. The hierarchy problem can be solved by assuming all fields initially have masses near the 4D Planck scale, and arranging that the exponential suppression rescales the Planck mass to a TeV on the SM brane. This requires stabilizing the size of the extra dimension to be about thirty-five times larger than the AdS radius. Goldberger and Wise GW  proposed adding a massive bulk scalar field with suitable brane potentials causing it to acquire a vev with a nontrivial $`x_5`$-dependent profile. The desired exponential suppression could be obtained without any large fine-tuning of parameters. Fluctuations about the stabilized RS model include both tensor and scalar modes. In this brief review, the fluctuations of the size of the extra dimension, characterized by the scalar ($`g_{55}`$) component of the metric otherwise known as the radion, are discussed.

## II Radion mass

Given a stabilizing mechanism, the radion mass can in principle be calculated. In the Randall-Sundrum model with a bulk scalar field, this was estimated in Refs. GW ; CGRT ; GWpheno . A self-consistent calculation requires an ansatz of the scalar fluctuations about the RS background that solve the (linearized) Einstein equations CGR , and incorporating the backreaction of the bulk scalar vev into the metric DFGK . Treating the backreaction as a perturbation about the RS solution, the mass was found to be CGK  (see also TM )

$$m_r(\text{backreaction})\frac{\mathrm{\Lambda }}{35}$$
(1)
in terms of the “warped” Planck scale $`\mathrm{\Lambda }=e^{kL}M_{\mathrm{Pl}}𝒪(\mathrm{TeV})`$. Note that in the limit the backreaction goes to zero, the radion mass vanishes. Thus, the expectation is that the radion is the lightest state in the RS model beyond the SM fields (as compared with the Kaluza-Klein gravitons that have masses of order $`\mathrm{\Lambda }`$). The precise mass of the radion is, however, dependent on the details of the stabilization mechanism. For phenomenological purposes, a sensible range for the radion mass is probably $`𝒪(10\mathrm{GeV})m_r\mathrm{\Lambda }`$, where the lower limit arises from radiative corrections from SM fields, and the upper limit is the cutoff of the 4D effective theory.

## III Radion couplings

The linear coupling of the canonically normalized radion is CGRT ; GWpheno

$$\frac{r(x)}{\sqrt{6}\mathrm{\Lambda }}T_\mu ^{\mathrm{SM}\mu }$$
(2)
obtained by varying the action with respect to the $`g_{55}`$ component of the metric. Here $`T_{\mu \nu }^{\mathrm{SM}}`$ is the energy-momentum tensor of the SM. The key observation is that the coupling is order $`1/\mathrm{\Lambda }`$ (and not $`1/M_{\mathrm{Pl}}`$) as a result of the exponential rescaling. The radion can therefore be produced and decay on collider time scales. The radion couples to all terms that violate scale invariance, which can be easily read off from Eq. (2). At leading order this includes mass terms in the SM and kinetic terms for the Higgs boson (and Goldstone bosons). This leads to 3-point couplings of the radion such as
where I have defined the coupling $`\gamma v/(\sqrt{6}\mathrm{\Lambda })`$. Since matter fermion and gauge boson masses arise through the Higgs vev, not surprisingly the radion couplings are rather similar to the Higgs boson. Indeed tree-level couplings of the radion can be obtained by replacing $`h(x)\gamma r(x)`$ everywhere in the SM. One important difference is that, due to the trace anomaly, there are direct couplings of the radion to massless gauge bosons at one-loop GRW ; MD . For example, the radion coupling to two gluons through the trace anomaly is
where $`b_3`$ is the one-loop QCD $`\beta `$-function coefficient.

## IV Radion production

The loop-suppressed but $`\beta `$-function enhanced coupling of the radion to gluons provides the dominant production process at hadron colliders (see e.g. GRW ; MD ; Cheung ). At $`e^+e^{}`$ machines, the dominant production processes are analogous to those of Higgs production, such as $`e^+e^{}Zr`$. In fact, the radion production cross section can be functionally related to the Higgs production cross section

$$\sigma (e^+e^{}Zr)=\gamma ^2\sigma (e^+e^{}Zh;m_hm_r).$$
(3)
This leads to what are likely the best bounds on the radion mass as function of $`\gamma `$ (or, equivalently, the cutoff scale). A theoretical estimate of the bound was given in CGK  (see also BKLL ), suggesting the radion mass is unconstrained for $`\gamma 0.1`$ ($`\mathrm{\Lambda }=1`$ TeV), but must be $`100`$ GeV for $`\gamma 1`$. In fact, an experimental analysis in the context of a two-Higgs doublet model, replacing $`\mathrm{sin}^2(\beta \alpha )`$ with $`\gamma ^2`$, suggested this theoretical estimate was reasonable Krawczyk .

## V Radion decay

The decay of the radion has been well-studied by e.g. GRW ; Cheung . Due to the trace anomaly coupling to gluons, the dominant decay of the radion for masses between about $`12m_bm_r2M_W`$ is $`rgg`$. For somewhat lower masses, $`rb\overline{b}`$ is important, while for higher masses the decays $`rW^+W^{},ZZ,hh`$ have the largest branching ratios. This means the search strategy for the radion could be quite different than that for the SM Higgs, particularly for small to intermediate masses.

## VI Radion-Higgs mixing

Up to now I have assumed the sole interactions of the radion are given by Eq. (2). There is, however, one important term in the low energy 4D effective theory allowed by all symmetries that mixes the radion with the Higgs GRW

$$S_{mixing}=\xi d^4x\sqrt{g_{\mathrm{ind}}}R^{(4)}(g_{\mathrm{ind}})H^{}H,$$
(4)
where $`R^{(4)}`$ is the 4D Ricci scalar constructed out of the induced metric on the SM brane, and $`\xi `$ is a dimensionless coupling. This leads to kinetic mixing between the radion and Higgs fields. The physical mass eigenstates are thus mixtures of the radion and Higgs; details can be found in GRW ; CGK .

This can wreak havoc on your intuition concerning Higgs and radion fields. Let me provide two examples. Precision electroweak observables receive contributions from both the radion and the Higgs. In the absence of radion-Higgs mixing, the contribution of the radion is always small since it is functionally analogous to the Higgs, but with couplings suppressed by $`\gamma `$. With significant radion-Higgs mixing, the summed contribution of the two physical scalars (formerly the radion and Higgs) can be quite different. In particular, it is possible to satisfy current constraints on the oblique parameters S and T PT  while pushing both the radion and Higgs masses to the several hundred GeV range, provided $`\xi `$ is moderate and negative CGK . The second example is the partial-wave amplitude for electroweak gauge boson scattering. Again, in the absence of radion-Higgs mixing, the radion contribution is always perturbative up to the 4D cutoff scale $`\mathrm{\Lambda }`$. For large radion-Higgs mixing, however, the gauge boson scattering can become strong prior to reaching $`\mathrm{\Lambda }`$ HKM . Other examples involving mixed scalar production and decay can be found in e.g. GRW ; CDHY .

## VII Summary

I have sketched the mass, couplings, production, decay, and mixing of the radion in the Randall-Sundrum scenario. The radion is expected to be the lightest state beyond the SM with properties that are similar (but with important differences) to the SM Higgs boson. Furthermore, the radion and the Higgs can mix through an additional allowed operator in the 4D effective theory. If this mixing is significant, the direct and indirect effects of what were the physical radion and Higgs states can be significantly altered.

###### Acknowledgements.

This summary is based on work done with Csaba Csáki, Michael Graesser, Tao Han, and Bob McElrath, whom I thank for enjoyable collaborations and many discussions. At Snowmass I was supported in part by a DPF Snowmass Fellowship and by the U.S. Department of Energy under contract DE-FG02-95-ER40896.


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# Exploiting finite-size-effects to simulate full QCD with light quarks—a progress report

## 1 INTRODUCTION

The computer simulation of full QCD in the regime of light quark masses, i.e. below the vector meson decay threshold, $`Rm_{\mathrm{ps}}/m_\mathrm{v}<0.5`$, represents one of the most interesting and yet long standing goals of lattice QCD. As the algorithms and computer resources of today are still inadequate for directly simulating realistic quark masses without running into severe finite size effects (FSE), GRAL will make a virtue of necessity by performing simulations on sequences of small and medium sized lattices; using finite size scaling techniques we will attempt to extrapolate the results to the infinite volume prior to the chiral and continuum extrapolations. In order to make contact with SESAM and T$`\chi `$L data we use standard Wilson fermions.

## 2 FIXING PHYSICAL PARAMETERS

Seeking to simulate QCD with light quarks our first task is to determine an operating point ($`\beta ^{\mathrm{op}}`$, $`\kappa ^{\mathrm{op}}`$) in parameter space with $`R^{\mathrm{op}}<R_d=0.5`$. In order to render simulations at this point feasible we specify $`N_s=16`$ as the maximal spatial extent of a series of lattices employed. With the number of lattice points in temporal direction held fixed at $`N_t=32`$, the computational cost for $`N_s=16`$ thus sets an upper bound for the costs of subsequent simulations on smaller lattices.

To be specific, we require the simulation with $`N_s^{\mathrm{op}}=16`$ at $`(\beta ^{\mathrm{op}},\kappa ^{\mathrm{op}})`$ to yield meson masses with $`R^{\mathrm{op}}=0.4`$ and a FSE of $`z^{\mathrm{op}}=0.2`$. This particular value for the finite size parameter $`z1/(am_{\mathrm{ps}}N_s)`$ has been chosen in view of a recent SESAM/T$`\chi `$L quark mass analysis , where $`z0.2`$ was found to mark the onset of significant FSE’s in the spectrum.

In summary, the envisaged properties of our target point on a $`16^3\times 32`$-lattice are as follows:

$$\begin{array}{ccccccc}& & & & & & \\ \text{}\frac{m_{\mathrm{ps}}}{m_\mathrm{v}}& \text{}z& \text{}\xi _{\mathrm{ps}}& \text{}am_{\mathrm{ps}}& \text{}am_\mathrm{v}& \text{}a[\mathrm{fm}]& \text{}L[\mathrm{fm}]\\ & & & & & & \\ 0.4& 0.2& 3.2& 0.31& 0.78& 0.116& 1.86\end{array}$$

The lattice spacing $`aa_\rho ^l`$ has been estimated on the basis of the SESAM and T$`\chi `$L data at $`\beta =5.6`$ and $`5.5`$111For key parameters of the data see table 1 of .. Obviously, the price for sticking to $`N_s=16`$ is a fairly coarse lattice. However, according to the scaling formulae in , we expect a total cost of approximately $`0.2\mathrm{TFlop}/\mathrm{s}\mathrm{h}`$ to produce 100 statistically independent gauge field configurations at $`(\beta ^{\mathrm{op}},\kappa ^{\mathrm{op}})`$, which is feasible.

## 3 SEARCHING THE TARGET POINT

On the search for the bare run parameters $`(\beta ^{\mathrm{op}},\kappa ^{\mathrm{op}})`$ we let ourselves be guided by a heuristic consideration. From the known lattice spacings $`a=0.095\mathrm{fm}`$ at $`\beta =5.5`$ and $`0.078\mathrm{fm}`$ at $`5.6`$, we deduce an estimate for $`\beta ^{\mathrm{op}}`$ from the renormalization group $`\beta `$-function. Assuming that we are in the scaling regime we get $`\beta /\mathrm{ln}a0.46`$, which leads us to expect that the presumed lattice spacing of $`a=0.116\mathrm{fm}`$ at the target point will be attained at $`\beta ^{\mathrm{op}}5.4`$.

With this in mind we turn to the SESAM/T$`\chi `$L spectral data. The solid lines in fig. 1 represent linear fits to the $`m_\mathrm{v}`$ and $`m_{\mathrm{ps}}^2`$ data at $`\beta =5.6`$ with $`N_s=16`$. The dashed lines result from separate fits to the T$`\chi `$L data with $`N_s=24`$. We use these fits (and corresponding ones for $`\beta =5.5`$) to establish functional dependencies of $`R`$ and $`z`$ on $`1/\kappa `$, as shown in fig. 2.

We are now in the position to guesstimate the operating point by direct extrapolation in the $`\beta `$-$`\kappa `$ plane. Setting out from the functions of fig. 2 we use a linear and a quadratic ansatz to construct curves of constant $`R`$ and $`z`$ in that plane, displayed in fig. 3. The intersection of the straight lines for $`R0.4`$ (solid) and $`z0.2`$ (dashed) in the $`\beta `$-$`\kappa `$ plane delivers with $`(\beta ^{\mathrm{op}},\kappa ^{\mathrm{op}})=(5.32,0.1652)`$ a first estimate for the operating point. Although $`\beta ^{\mathrm{op}}`$ comes out close to the estimate from the $`\beta `$-function, this result is not to be taken too seriously, as preliminary results of a simulation performed with these action parameters give $`R(\beta ^{\mathrm{op}},\kappa ^{\mathrm{op}})=0.8`$ and $`z(\beta ^{\mathrm{op}},\kappa ^{\mathrm{op}})=0.1`$, which is off the expectation by a factor of two in both cases. In order to illustrate qualitatively the behavior of $`R(\beta ,\kappa )`$, the long-dashed curve shows a quadratic interpolation between $`(\beta ^{\mathrm{op}},\kappa ^{\mathrm{op}})`$ (having $`R=0.8`$) and the points with the same $`R`$ at $`\beta =5.5`$ and $`5.6`$. (The dotted curve shows the same for $`z(\beta ,\kappa )`$.)

A two-dimensional quadratic fit of all available (simulated and extrapolated) $`R(\beta ,\kappa )`$ and $`z(\beta ,\kappa )`$, respectively, to functions of the form $`f(\beta ,\kappa )=c_0+c_1\beta +c_2\kappa +c_3\beta ^2+c_4\kappa ^2+c_5\beta \kappa `$ leads to the coordinates $`(\beta ^{\mathrm{op}},\kappa ^{\mathrm{op}})=(5.34,0.1653)`$. The dot-dashed curves in fig. 3 show the resulting $`\beta (\kappa )`$ for $`R0.4`$ and $`z0.2`$. As this second guess for $`(\beta ^{\mathrm{op}},\kappa ^{\mathrm{op}})`$ deviates only little from the first one we are still running at $`\beta =5.32`$, but with increased values of $`\kappa `$. Production is carried out on APEmille at DESY Zeuthen.

## 4 SIMULATION PLAN

For the smaller lattices ($`N_s<16`$) we will use the cluster computer ALiCE at the University of Wuppertal. To carry out a chiral extrapolation, we will generate additional ensembles at equal $`\beta `$, but larger $`R`$. The step to a larger $`\beta `$ can be done either by going to $`N_s=18,20,22`$ at $`R=0.4`$ and $`z=0.2`$, or by moving on to $`z>0.2`$, depending on the results at the present simulation point. We are aware of the fact that our operating point may be located far in the strong coupling regime. On the other hand we might possibly take advantage of the increased “$`\beta `$-shifts” at light sea quark masses. Eventually we want to reach values of $`\beta 5.6`$.

For the extrapolation to the infinite volume limit we expect a formula of the form $`m=m_{\mathrm{}}+cL^\nu `$ to be applicable . Fig. 4 shows results of Fukugita et al.; the solid lines are fits with $`\nu =3`$ to their full QCD data.

## ACKNOWLEDGEMENTS

We thank I. Montvay for important discussions. N.E. is supported under DFG grant Li701/3-1. B.O. and W.S. have been supported by the DFG Graduiertenkolleg “Feldtheoretische und numerische Methoden…”. Z.S. is supported by the European Community’s Human potential program under HPRN-CT-2000-00145 Hadrons/Lattice QCD.