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# Linear bubble model of abnormal grain growth

## I Introduction

We use linear bubble models of grain growth, originally developed to study self-similar particle coarsening or the development of texture, to investigate possible causes of abnormal grain growth. While the bubble model is a simple idealization of grain growth, it has the advantage that the results obtained are not limited by the mean field approximation inherent to other existing treatments of abnormal growth.

In normal grain growth thermal annealing of a polycrystalline material results in self-similar coarsening driven by excess free energy reduction. An invariant distribution of scaled grain sizes develops, with an average grain size that grows as a power law of time with a characteristic exponent of 1/2 . In abnormal grain growth, on the other hand, a few grains grow to a very large size relative to the average matrix. In some cases a stable operating state is achieved characterized by a constant ratio of abnormal grain sizes to matrix average.

Different mechanisms have been proposed for abnormal grain growth, and some tested against Monte Carlo simulations of discrete, lattice models of a polycrystalline material. Defect induced strains can induce isolated grain growth , as well as the same capillary forces responsible for coarsening when anisotropy of grain boundary energies or mobilities exist . The conditions for abnormal growth due to variable surface energies or mobilities were recently examined in ref.  within a mean field treatment of the matrix grains. For the case of a single grain with boundary properties that differ from those of the surrounding matrix, it was found that a higher boundary mobility generally promotes abnormal growth whereas a higher boundary energy constrains it. The detailed behavior can be quite complex depending on the ranges of the model parameters chosen. It includes abnormal growth only up to a limiting grain size, or lower bounds in the initial size of the grain for abnormal growth to occur.

Abnormal grain growth has also been shown to occur when grain boundaries pin due to, for example, existing precipitate phases or other defects. Simplified models have been proposed that introduce grain boundary drag forces that lead to ultimate pinning (Zener pinning) , while the role of thermal fluctuations to overcome pinning has been analyzed by Monte Carlo simulation .

Linear bubble models of grain growth were originally introduced by Hunderi et al. . Their results showed self-similar coarsening with parabolic growth kinetics for the average bubble size. The effects of grain orientation and anisotropic boundary properties have also been introduced into these models by Novikov , and later by Abbruzzese and Lücke  to study the development of texture. Both in Novikov’s work and in later work  two types of bubbles A and B were considered to represent the idealized situation of only two different grain orientations. The mobility of unequal A-B boundaries was assumed to be larger than the mobility of either A-A or B-B boundaries. The conditions under which a steady state distribution is reached in this binary case was studied in ref. .

We consider in this paper a linear bubble model of grain growth to investigate the conditions that could promote abnormal growth in the model. Section II presents a mean field analysis along the lines of the mean field treatment of grain growth by Rollett and Mullins . We consider a linear chain of bubbles of two types to model grain boundary anisotropy and, consistent with their analysis, show that abnormal bubble growth is possible when the permeability of links separating unlike bubbles is larger than that of like bubbles. This mean field analysis is complemented by a direct numerical solution of the model that confirms the mean field predictions regarding abnormal bubble growth: parabolic kinetics for both the abnormal bubbles and the matrix, and a constant value of the ultimate ratio of abnormal to matrix bubble radii.

We then explore in Section III a different mechanism that can lead to abnormal growth even for the case of a single bubble type (i.e., in the absence of mobility anisotropy). We model grain boundary pinning by introducing a finite threshold in the driving force for bubble growth. Links between adjacent bubbles are open if the driving force exceeds an upper threshold, and closed if it falls below a lower threshold. In between the two thresholds we assume hysteretic behavior of the link permeability. A numerical solution of the model shows that abnormal growth follows from an initial steady state distribution of bubble sizes depending on the values of the upper and lower thresholds. While the upper threshold largely determines the subset of bubbles that can grow against the matrix, we show that there is a sharp transition in behavior depending on the value of the lower threshold. Abnormal growth is observed below a critical value, with the average radius of the bubbles growing linearly with time. Above this value, the bubble distribution freezes after an initial transient (growth stops).

## II Asymmetric linear bubble model

A linear bubble model of abnormal grain growth is introduced to address the relationship between stable abnormal growth and anisotropic grain boundary mobility. The analysis is motivated by recent research that involved the idealized situation in which a single isolated grain $`A`$ grows in a matrix of $`B`$ grains . Under the assumptions that the $`AB`$ boundary has a different energy and mobility than $`BB`$ boundaries, that the boundary vertices are in equilibrium, and a mean field treatment of the B grain matrix, it was concluded that abnormal grain growth is to be observed when unequal boundaries have higher mobility than equal boundaries, whereas higher surface energy of unequal boundaries relative to equal boundaries constrains it. The linear bubble model described here allows us to extend these results beyond the mean field approximation for the matrix. We find that the conclusion that abnormal growth occurs when unequal boundaries have higher mobility also holds in this case, and that a mean field prediction of the ultimate size ratio is in reasonable agreement with the results of the numerical calculations.

We consider a set of $`N`$ spherical bubbles of radii $`R_i`$, $`i=1,\mathrm{},N`$, forming a linear chain with periodic boundary conditions. The temporal evolution of the linear bubble model is defined by the following set of equations,

$$\frac{dR_i(t)}{dt}=M_{ii+1}\left(\frac{1}{R_{i+1}}\frac{1}{R_i}\right)+M_{ii1}\left(\frac{1}{R_{i1}}\frac{1}{R_i}\right),$$
(1)
where $`M_{ij}`$ is a permeability coefficient between bubbles $`i`$ and $`j`$ (the analog of the mobility in the grain boundary case). We first consider in this section the case of two types of grains, A and B, such that $`M_{AA}=M_{BB}=1`$, and define $`\mu =M_{AB}/M_{BB}`$. A general property of Eq. (1) is the existence of a conserved quantity, $`_{i=1}^NR_i`$, which is independent of time.

Numerical results for the symmetric case $`\mu =1`$ were given in ref. . For a random initial distribution of bubble radii, the ensemble coarsens through growth of bubbles larger than a time dependent critical radius, and shrinkage and disappearance otherwise. Following an initial transient, the configuration reaches a stationary self-similar state. In it, consecutive configurations of the coarsening structure are geometrically similar in a statistical sense. As a consequence, any linear scale of the structure (i.e., the average bubble radius) grows as a power law of time

$$R(t)^2R(t_0)^2=C(tt_0),$$

where $``$ denotes the configuration average, and $`t_0`$ is some time in the self-similar regime.

Before presenting the results of our numerical calculations for $`\mu >1`$, we discuss a mean field treatment of the linear bubble model (Eq. (1)) along the same lines of ref. , and show that similar conclusions follow. We then obtain a numerical solution of Eq. (1), and demonstrate that, in agreement with the mean field results, the linear bubble model does lead to abnormal grain growth when $`\mu >1`$. We also show that the ultimate size ratio between the abnormal grains and the matrix is quite close to that predicted by the mean field analysis.

Consider a bubble of type A in a long chain of B bubbles, and that the AB links have a mobility $`M_{AB}M_{BB}`$, with the mobility ratio $`\mu =M_{AB}/M_{BB}`$. We calculate the time dependence of $`\omega =R_A/R_B`$ by using a mean field approximation to the evolution of the B bubbles. We start from,

$$\dot{\omega }|\omega =\frac{d}{dt}\left(\frac{R_A}{R_B}\right)=\frac{1}{R_B^2}\left[R_B\dot{R}_A|R_AR_A\frac{dR_B}{dt}\right].$$
(2)
Since the A bubble has two B bubbles as neighbors, one has,

$$\dot{R}_A|R_A=2M_{AB}\left[\frac{1}{R_B}\frac{1}{R_A}\right]=2M_{AB}\left[\frac{\alpha }{R_B}\frac{1}{R_A}\right],$$
(3)
where the second equality follows from assuming self-similarity of the matrix bubbles and $`\alpha =R_B1/R_B=R_B/R_c1.1927`$ (cf. Appendix A). The mean field treatment of the B bubbles outlined in the Appendix gives for the critical radius $`\dot{R}_c=M_{BB}/2R_c`$, and hence from the definition of $`\alpha `$ we find,

$$\frac{dR_B}{dt}=\frac{M_{BB}\alpha ^2}{2R_B}.$$
(4)
Substituting Eqs. (3) and (4) into Eq. (2) gives,

$$\dot{\omega }|\omega =\frac{M_{BB}}{R_B^2}G(\mu ,\omega ),$$
(5)
where,

$$G(\mu ,\omega )=2\mu \left(\alpha \frac{1}{\omega }\right)\frac{\alpha ^2\omega }{2}.$$
(6)
This latter function determines the sign of $`\dot{\omega }|\omega `$, and therefore whether the A bubble grows or shrinks relative to the coarsening B matrix.

For $`\mu =1`$ the function $`G`$ is everywhere non-positive. For $`\mu >1`$ there is a range of values of $`\omega `$ for which $`G`$ is positive, and in particular a stable fixed point at some $`\omega =\omega _+`$ that corresponds to steady abnormal growth. Figure 1 shows the phase space plot of $`\dot{\omega }`$ for $`\alpha =1`$ and $`\mu =1.5`$. For values of $`\omega `$ from roughly 1 to 4, $`\dot{\omega }>0`$ so that a bubble of type $`A`$ in this range would grow relative to the matrix of B bubbles. However, if the ratio $`\omega `$ exceeds 4, the larger bubble would shrink back to the fixed point. This root of $`G`$ is a stable fixed point. The other root $`\omega 1`$ is not stable. The upper root of $`G(\mu ,\omega )`$ is given by,

$$\omega _+=\frac{2}{\alpha }\left(\mu +\sqrt{\mu ^2\mu }\right).$$
(7)
The range of relative growth is given by the difference between the upper and lower roots of Eq. (6),

$$\mathrm{\Delta }\omega =\frac{4}{\alpha }\sqrt{\mu ^2\mu }.$$
(8)
We next compare the results of the mean field calculation to a direct numerical solution of the set of equations (1). We only describe the algorithm briefly, further details can be found in ref. . We consider a large number of bubbles $`N=2\times 10^6`$, and impose periodic boundary conditions such that $`R_{N+1}(t)=R_1(t)`$. We initially place 20 equally spaced bubbles of type $`A`$ in a matrix of $`N20`$ bubbles of type $`B`$. The initial sizes of B bubbles are distributed according to the mean field distribution (Eq. (A9) with $`R_B(t=0)=5`$). The initial radius of the A bubbles is fixed at $`R_A(t=0)=3R_B(t=0)`$ for the results presented in this section. A wide range of initial ratios has been investigated with identical results. We also set $`M_{BB}=1`$. A lower size cut-off $`R_{min}`$ is introduced for numerical reasons so that any bubble for which $`R_i(t)R_{min}`$ during the course of the calculation is removed, and the two adjacent bubbles redefined as neighbors. The value of $`R_{min}=0.28`$ is chosen so that no bubble can shrink to zero in $`\mathrm{\Delta }t=0.02`$, the time discretization used to integrate the system of equations (1). The averages shown refer only to averages over the configuration. We have not performed additional averages over independent initial conditions as the large number of bubbles considered appears to be sufficient for the required statistical accuracy.

Figure 2 shows our results for $`R_B(t)`$ as well as $`R_A`$, where the latter is an average over the 20 bubbles of type $`A`$. The average radius of the matrix bubbles $`R_B(t)`$ exhibits power law growth with an exponent of 1/2, in agreement with the mean field prediction of Appendix A. The figure also shows two least square fits to obtain the corresponding amplitudes of the power laws which are used to calculate the ratio $`R_A/R_B`$ at long times. Figure 3 shows our numerical results for the ratio of amplitudes for a range of mobility ratios $`\mu `$, and compares them with the mean field prediction given by Eq. (7).

In summary, a mean field treatment of the linear bubble model with unequal boundary mobilities predicts that abnormal bubble growth will occur for $`\mu >1`$ with an ultimate size ratio of $`\omega _+`$. The numerical results confirm power law growth in time of both A and B average radii, with an exponent of 1/2. The numerical results for the ultimate size ratio $`\omega _+`$ are also in excellent agreement with the mean field prediction. Clearly, bubble size correlations that are not taken into account in the mean field treatment must only introduce small corrections.

## III Symmetric case with a mobility threshold

We investigate in this section a different mechanism leading to abnormal grain growth even in the absence of any mobility anisotropy. We hypothesize that if a finite threshold to grain boundary motion exists, then it is possible that a large fraction of the matrix grains would remain immobile, except for those that were sufficiently larger than their neighbors so that the local driving force for growth exceeds the given threshold. The excess energy that is contained in the initial particle distribution would then be relieved mostly through size increases of the larger grains at the expense of a largely immobile, high energy, matrix distribution.

In order to investigate this possibility within the linear bubble model introduced in Section II, we consider an ensemble of like bubbles and introduce two threshold values for the mobility $`M`$ in Eq. (1). Let $`\mathrm{\Delta }p=1/R_i1/R_{i+1}`$ be the local driving force associated with the $`ith`$ link, and $`\mathrm{\Delta }p_l<\mathrm{\Delta }p_u`$ the low and high driving force thresholds respectively. We define $`M=1`$ if $`|\mathrm{\Delta }p|>\mathrm{\Delta }p_u`$, and $`M=0`$ if $`|\mathrm{\Delta }p|<\mathrm{\Delta }p_l`$. We also assume a hysteresis loop in $`\mathrm{\Delta }p_l<|\mathrm{\Delta }p|<\mathrm{\Delta }p_u`$ with $`M=0`$ in the lower branch and $`M=1`$ in the upper branch. Therefore a link remains closed ($`M=0`$) until $`|\mathrm{\Delta }p|`$ across the link exceeds $`\mathrm{\Delta }p_u`$. Once the link is open ($`M=1`$) it remains open until $`|\mathrm{\Delta }p|`$ falls below $`\mathrm{\Delta }p_l`$. Finally, when a bubble radius falls below $`R_{min}`$, so that the bubble is removed from the distribution, a new link between the new neighboring bubbles is made, and its mobility is assigned to be 1 unless $`|\mathrm{\Delta }p|<\mathrm{\Delta }p_l`$.

We have used the same numerical algorithm described in Section II to integrate the system of equations (1) with the mobility thresholds just introduced. In this Section we consider an ensemble of $`N=10^6`$ identical bubbles, initially distributed according to the mean field result, Eq. (A9), with $`R(t=0)=5`$. Although all bubbles are identical in the present case, it is convenient for the sake of the discussion to refer to those that grow relative to the average as A bubbles, and as B or matrix bubbles to the rest.

Figure 4 shows our results for the bubble radius distribution function for a representative set of parameters $`\mathrm{\Delta }p_l=0.05`$ and $`\mathrm{\Delta }p_u=3.0`$. Even though all bubbles are identical and follow the mean field distribution at $`t=0`$, the largest bubbles in the initial ensemble grow while most of the rest remain stagnant. This figure shows the radius distribution $`p(R)`$ (with the main peak near $`R=R`$ suppressed for clarity) starting at $`t=1000`$ all the way up to $`t=25000`$ in increments of 2000 time units. It is clear from the figure that a small subset of the initial distribution grows as indicated by the successive peaks of $`p(R)`$ at large $`R`$.

Not all possible combinations of $`\mathrm{\Delta }p_l`$ and $`\mathrm{\Delta }p_u`$ result in abnormal growth however. First, there is an obvious upper bound for $`\mathrm{\Delta }p_u`$ given the initial radius distribution, and it corresponds to the driving force $`\mathrm{\Delta }p`$ between the largest possible bubble $`R_{max}8.4`$ for our initial distribution, and $`R_{min}0.28`$. We find $`\mathrm{\Delta }p_{max}=1/R_{min}1/R_{max}3.42`$. If $`\mathrm{\Delta }p_u>\mathrm{\Delta }p_{max}`$ no bubble will grow.

For fixed $`\mathrm{\Delta }p_u<\mathrm{\Delta }p_{max}`$, a bubble will grow (call it A) at the expense of a B neighbor when $`R_A>\left(1/R_B\mathrm{\Delta }p_u\right)^1`$. Therefore for a given initial distribution the value of $`\mathrm{\Delta }p_u`$ determines the range of radii of bubbles expected to grow. Once a given A bubble starts growing, it will only stop if it encounters a bubble B such that $`1/R_B1/R_A<\mathrm{\Delta }p_l`$. Equivalently, whenever an A bubble encounters a bubble of radius $`R_B=\left(1/R_A+\mathrm{\Delta }p_l\right)^1`$ or larger, growth will stop. If one further assumes that growth of A has already occurred for some time so that $`R_A`$ is sufficiently large, then this condition is approximately $`R_B1/\mathrm{\Delta }p_l`$ independent of $`R_A`$, relation that can be used to defined a critical value for growth $`\mathrm{\Delta }p_l^c`$. If $`\mathrm{\Delta }p_l\mathrm{\Delta }p_l^c`$ there is a nonzero probability that a large and growing A bubble will become the neighbor of a B bubble that is sufficiently large to stop growth of the A bubble. If the matrix has remained approximately stagnant, this critical value can be obtained from $`R_{max}8.4`$ as $`\mathrm{\Delta }p_l^c=1/R_{max}0.12`$ (in practice, the numerically sampled initial condition typically has $`R_{max}7.9`$ or $`\mathrm{\Delta }p_l^c0.127`$). This behavior is observed numerically and is illustrated in Fig. 5. The figure shows the radius of the largest bubble in the ensemble as a function of time. The upper cut-off in all the cases shown is fixed $`\mathrm{\Delta }p_u=2.0`$, and the figure shows the results for a range of values of $`\mathrm{\Delta }p_l`$. The value $`\mathrm{\Delta }p_l0.130`$ marks the transition between abnormal growth and an ultimately frozen configuration. Note that the transition is quite sharp as a function of $`\mathrm{\Delta }p_l`$. Identical numerical results concerning this transition as well as the same critical value $`\mathrm{\Delta }p_l^c`$ have been obtained for $`\mathrm{\Delta }p_u=2.5`$ and $`\mathrm{\Delta }p_u=3.0`$.

In summary, the upper cut-off $`\mathrm{\Delta }p_u`$ determines the fraction of the ensemble that can grow, and therefore the degree of stagnation of the matrix. Once abnormal grain growth has started, the value of the lower cut-off $`\mathrm{\Delta }p_l`$ (and the amount of growth in the matrix, if any) determines whether abnormal growth continues or rather the system reaches a frozen configuration.

We finally mention that while abnormal growth occurs, the typical radius $`R_A`$ of the large particles is expected to grow linearly with time. In mean field, a given A bubble will have two B bubbles as nearest neighbors and therefore

$$\frac{dR_A}{dt}=2M_{AB}\left(\frac{1}{R_B}\frac{1}{R_A}\right).$$
(9)
While bubble A grows successive B neighbors will shrink to zero and be eliminated from the ensemble. Therefore the growth of A can be estimated by averaging Eq. (9) over the distribution of B, and when the matrix is almost stagnant, over the initial distribution of bubble radii. In either case, $`1/R_B`$, where $``$ denotes average over the configuration, will be constant (or changing very slowly compared with the rate of growth of the A bubble), so that for sufficiently long times ($`1/R_A1/R_B`$) $`dR_A(t)/dt`$ is approximately constant. This is the dependence shown in Fig. (5) in the cases in which abnormal grain growth is observed. The value of the slope of the line $`R_A(t)`$ versus $`t`$ can be straightforwardly obtained by computing the average $`M_{AB}/R_B`$ over the initial distribution of matrix grains.

## Acknowledgments

This research has been supported by the U.S. Department of Energy, contract No. DE-FG05-95ER14566.

## A Mean field calculation for a linear bubble model

Consider a set of spherical bubbles arranged along a line that model a set of neighboring (identical) grain boundaries. The equation of motion for their radii is,

$$\frac{dR_i}{dt}=M\left(\frac{1}{R_{i+1}}+\frac{1}{R_{i1}}\frac{2}{R_i}\right).$$
(A1)
The mean field approximation for the average (ignoring correlations) is,

$$\dot{R}_i|R_i=2M\left(\frac{1}{R_c}\frac{1}{R_i}\right),$$
(A2)
where one defines a critical radius through $`1/R_c=1/R`$. Define now a reduced radius $`r=R/R_c`$. Equation (A2) can be written as,

$$R_c\dot{R}_i|R_i=2M\left(1\frac{1}{r}\right).$$
(A3)
As is standard in the analysis of steady state solutions for the averages , one first defines the quantity,

$$y=\dot{R}_cR_c=\frac{1}{2}\frac{dR_c^2}{dt},$$

so that Eq. (A3) can be written as,

$$R_c^2\dot{r}|r=f(r)ry,$$
(A4)
where we have defined $`f(r)=2M(11/r)`$. This equation is a particular case of Eq. (7) in ref. . The nodal curve defined by $`\dot{r}|r=0`$ is thus given in our case by,

$$y=2M\left(\frac{1}{r}\frac{1}{r^2}\right).$$
(A5)
According to the classical mean field treatment of Lifshitz and Slyozov , there exists a stable operating point of the reduced particle size distribution determined by Eq. (A1) that corresponds to the maximum of the nodal curve $`y=y_m`$, so that the distribution of reduced radii $`r`$ extends from $`r=0`$ to a sharp cutoff $`r=r_m`$. For our particular form of the nodal curve, Eq. (A5), we have $`r_m=2`$, and $`y_m=M/2`$. A statistical self-similar distribution is reached with this value of $`y`$, and from its definition, we have,

$$\frac{dR_c}{dt}=\frac{M}{2R_c},$$

that after integration leads to the asymptotic parabolic growth law,

$$R_c^2(t)R_c^2(t_0)=\frac{M}{2}(tt_0),$$

where $`t_0`$ is some time within the self-similar regime.

The distribution of reduced particle sizes can also be computed by using our result for $`f(r)`$, and Eq. (14) in . Define the function $`F(r)=t\dot{r}|r`$, which satisfies in the steady state,

$$F(r)=\frac{f(r)ry_m}{2y_m}=\frac{(2r)^2}{2r}.$$
(A6)
The general solution of the continuity equation for $`n(r,t)`$, the number particle density, is given by ,

$$n(r,t)=\frac{1}{F(r)}\mathrm{\Psi }\left[t\mathrm{\Theta }(r)\right],$$

where $`\mathrm{\Psi }`$ is an arbitrary function and where,

$$\mathrm{\Theta }(r)=_0^r\frac{dr^{}}{F(r^{})}.$$
(A7)
Substitution of Eq. (A6) into Eq. (A7) yields,

$$\mathrm{\Theta }(r)/2=\mathrm{ln}(2r)\frac{2}{2r}+\mathrm{ln}2+1.$$
(A8)
With this result, the normalized probability distribution function $`P(r)=n(r,t)/n(r,t)𝑑r`$ is time independent and given by (Eq. (20) in ref. ),

$$P(r)=\frac{2er}{(2r)^3}e^{2/(2r)},0rr_m.$$
(A9)
We note that the upper cut-off is $`r_m=2`$, that the maximum of $`P(r)`$ occurs at $`r=\sqrt{2}`$, and that the average reduced radius is given by $`r=R/R_c1.1927`$.


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# Reddening, Emission-Line, and Intrinsic Absorption Properties in the Narrow-Line Seyfert 1 Galaxy Akn 564Based on observations made with the NASA/ESA Hubble Space Telescope. STScI is operated by the Association of Universities for Research in Astronomy, Inc. under NASA contract NAS5-26555.

## 1 Introduction

Narrow-line Seyfert 1 (NLS1) galaxies were first introduced as a class of active galactic nuclei (AGN) by Osterbrock and Pogge (1985). Their optical spectra show narrow (FWHM $`<`$ 2000 km s-1) permitted and forbidden lines, similar to Seyfert 2 galaxies, but their emission-line ratios are more like those of Seyfert 1 galaxies. In particular, Osterbrock and Pogge found that while the permitted lines are only slightly broader than the forbidden lines, these objects show strong Fe II emission and \[O III\] $`\lambda `$5007/H$`\beta `$ ratios $`<`$ 3, indicating the presence of high density gas like that in the broad-line region (BLR) of Seyfert 1 galaxies. These authors note that the H$`\beta `$ equivalent widths of NLS1s are smaller than typical values for normal Seyfert 1s, suggesting that they are not just normal Seyfert 1s seen at a special viewing angle.

Renewed interest in NLS1s occurred when it was discovered that they have distinctive X-ray properties; they show a steep soft X-ray excess with a photon index $`\mathrm{\Gamma }`$ $`>`$ 3 below 1 – 2 keV, a steep hard X-ray continuum with $`\mathrm{\Gamma }`$ $`=`$ 1.9 to 2.6, and rapid large-amplitude X-ray variability on timescales of minutes to hours (Leighly 1999, and references therein). In addition, optical studies have established that NLS1s lie at one end of the Boroson & Green (1992) eigenvector 1 for low-redshift quasars and Seyfert 1 galaxies in that they show relatively strong Fe II emission and weak \[O III\] emission (Boller, Brandt, & Fink 1996).

Akn 564 (z $`=`$ 0.02467 and D $`=`$ 99 Mpc, assuming H0 $`=`$ 75 km s-1 Mpc-1) is one of the brightest NLS1s in the X-ray band (Boller et al. 1996), and shows intrinsic UV absorption lines in HST spectra (Crenshaw et al. 1999). In order to explore the varability characteristics of a NLS1 in different wave bands, we recently conducted a multiwavelength campaign on Akn 564. The optical monitoring campaign covered the periods 1998 November – 1999 November and 2000 May – 2001 January, and is described by Shemmer et al. (2001). The UV campaign with the Hubble Space Telescope was carried out on 2000 May 9 – 2000 July 8 and is described by Collier et al. (2001). Concurrent RXTE and ASCA observations are described in Pounds et al. (2001) and Turner et al. (2001a), respectively. In this paper, we use the HST observations to explore the internal reddening in Akn 564 and the physical conditions in the absorbing gas.

## 2 Observations

HST spectra of the nucleus of Akn 564 include those obtained with the Faint Object Spectrograph (FOS) and the Space Telescope Imaging Spectrograph (STIS). The details of these observations are summarized in Table 1. We retrieved the flux-calibrated FOS spectra of Akn 564, as well as those of the NLS1 galaxy Mrk 493 for comparison, from the HST archives (see Crenshaw et al.  for details on the Mrk 493 observations). We combined these spectra in their regions of overlap to produce UV/optical spectra for both Seyferts in the region 1150 – 6800 Å. The FOS UV spectra are discussed in Crenshaw et al. (1999); Akn 564 shows strong intrinsic absorption lines in L$`\alpha `$, N V $`\lambda \lambda `$1238.8, 1242.8, Si IV $`\lambda \lambda `$1393.8, 1402.8, and C IV $`\lambda \lambda `$1548.2, 1550.8, whereas Mrk 493 shows no evidence for intrinsic absorption. The large wavelength coverage of these spectra is particularly useful for determining the reddening curve of Akn 564 (§3) and the measured fluxes of a large number of UV/optical emission lines (§4) through a fixed aperture (0$`^{\prime \prime }.`$86 in diameter).

As previously mentioned, the STIS spectra were obtained in an intensive monitoring campaign in 2000 May – July. Collier et al. (2001) give the details of the monitoring sequence and data reduction. For the current study, we used the low-dispersion G140L and G230L spectra averaged over 46 visits to assist in the identification of emission features and continuum regions in the UV. We note that the UV continuum fluxes varied mildly during this period (the ratio of maximum to minimum flux at 1360 Å was 1.29) and that the FOS UV continuum fluxes lie within this range; they are lower than those of the average STIS values by a factor of only 0.89 $`\pm 0.02`$. The FOS and STIS emission-line fluxes are also the same to within 10%.

As part of the STIS campaign, we observed the nucleus of Akn 564 at high spectral resolution (7 km s-1 FWHM) with the E140M grating (see Table 1). Our reduction of the E140M spectra included a procedure to remove the background light from each order using a scattered light model devised by Lindler (1998). The individual orders in each echelle spectrum were spliced together in the regions of overlap, and the four individual echelle spectra were weighted by exposure time and averaged to produce a final E140M spectrum. This spectrum was used in Collier et al. (2001) to evaluate the contamination of the emission lines by the absorption lines. In this paper, we use the echelle observations to study the nature of the intrinsic UV absorption in this object (§5).

## 3 The Reddening Curve in Akn 564

In Figure 1, we show the FOS UV/optical spectra of Akn 564 and Mrk 493 (the latter has been scaled and offset as described in the caption). The smooth curves are spline fits to continuum regions that are free of obvious contamination by absorption or emission lines, including the “little blue bump” between 2200 and 4200 Å, which consists of a blend of broad Fe II and Balmer recombination emission (Wills, Netzer, & Wills 1985). The continuum spectrum of Akn 564 is clearly much flatter than that of Mrk 493 in the UV. This suggests that the spectrum of Akn 564 may experience a significant amount of internal reddening. This is supported by the findings of Walter & Fink (1993), who conclude that Akn 564 is internally reddened based on the large observed H$`\alpha `$/H$`\beta `$ ratio ($`=`$ 4.4) and the small ratio of ultraviolet to X-ray continuum flux compared to most Seyfert 1 galaxies (normal and NLS1s) in their sample. These measurements indicate significant internal reddening of the emission lines and UV/optical continuum, since reddening due to our Galaxy is small (see below). We present additional evidence for internal reddening, based on the He II $`\lambda `$1640/$`\lambda `$4686 ratio, in §4.3.

To determine the reddening curve for Akn 564, we used the FOS spectrum of Mrk 493 as a template. We assume that the UV/optical continuum of Mrk 493 is 1) unreddened, except for a small Galactic reddening of E(B$``$V) $`=`$ 0.03 (Schlegel et al. 1998), and 2) represents the intrinsic continuum of Akn 564. The first assumption is based on the large rise of the Mrk 493 spectrum in the UV, which is typical of unreddened Seyfert 1 galaxies. In particular, the continuum shape is nearly identical to that in the STIS spectrum of the unreddened Seyfert 1 galaxy NGC 4151 (Crenshaw et al. 2001). In addition, the emission lines (narrow plus broad) of Mrk 493 are essentially unreddened after correction for Galactic reddening; He II $`\lambda `$1640/$`\lambda `$4686 $`=`$ 8.0 $`\pm `$ 1.9, which is consistent with the intrinsic ratio of 7 – 9 from photoionization models of the NLR (Kraemer et al. 1994) and BLR (Rees, Netzer, & Ferland 1989)). The second assumption is based on the similarity of NLS1 galaxies in a number of properties, including their emission-line ratios (Osterbrock & Pogge 1985; Goodrich et al. 1989) and X-ray characteristics (Boller, Brandt, & Fink 1996; Leighly 1999). Obviously, this assumption needs to explored with a larger sample of simultaneous UV and optical observations of NLS1s, since there is likely to be intrinsic differences in the spectral energy distributions (SEDs) of these objects (the possible effects of these differences are discussed later in this section).

Most of the continuum and emission-line reddening of Akn 564 must be intrinsic, since the Galactic reddening is small. The maps of Galactic dust IR emission from Schlegel et al. (1998) give E(B$``$V) $`=`$ 0.06, whereas a power-law plus Galactic extinction fit to the UV spectrum yields E(B$``$V) $`=`$ 0.03 (S. Collier 2001, private communication) . We adopt the latter value (0.03), since correction of the observed spectrum for E(B$``$V) $`=`$ 0.06 places the 2200 Å continuum region well above a smooth continuum fit (Figure 1). The Galactic reddening is small compared to the internal reddening (see below), so this choice has little effect on our results.

To determine the reddening curve for Akn 564, we follow the technique used by Crenshaw et al. (2001) in a study of the reddening and absorption in NGC 3227. The continuum fits in Figure 1 were each corrected for Galactic reddening, using E(B$``$V) $`=`$ 0.03 and the standard Galactic curve (Savage & Mathis 1979). We can immediately determine the value of E(B$``$V) for the internal reddening: E(B$``$V) $`=`$ 2.5 \[log(XB$``$ log(XV)\], where X is the ratio of the Mrk 493 continuum fit to that of Akn 564 as a function of wavelength, and is evaluated at the effective wavelengths of the B (4400 Å) and V (5500 Å) filters. From this relation, we find that E(B$``$V) $`=`$ 0.14 mag for the internal reddening in Akn 564.

We can also determine the reddening curve at any wavelength, relative to V and as per convention normalized to E(B$``$V) (Savage & Mathis 1979):

$$\frac{E(\lambda V)}{E(BV)}\frac{A_\lambda A_V}{A_BA_V}=\frac{log(X_\lambda )log(X_V)}{log(X_B)log(X_V)},$$
(1)
where AB, AV, and Aλ are the extinctions in magnitudes at B, V, and an arbitrary $`\lambda `$.

To determine the absolute extinction at any wavelength, we need to calibrate the above reddening curve:

$$\frac{A_\lambda }{E(BV)}=\frac{E(\lambda V)}{E(BV)}+R_V,$$
(2)
by determining the offset RV $``$ AV/E(B$``$V). We make use of the result that the standard Galactic, LMC, and SMC extinction laws have essentially the same values at $`\lambda `$ $`>`$ 4500 Å (Crenshaw et al. 2001, and references therein), and assume that this is the case for Akn 564. 111It would be preferable to match the continuum curves at $`\lambda `$ $`>`$ 7000 Å (Cardelli et al. 1989), but the FOS wavelength coverage for Akn 564 does not extend this far. Thus, RV is the constant we need to add to E($`\lambda `$$``$V)/E(B$``$V) to match these laws at long wavelengths. This yields RV $`=`$3.1, which is also the standard Galactic value (Savage & Sembach 1979).

Figure 2 shows the extinction laws for the Galaxy, LMC, and SMC, along with the extinction law for Akn 564 determined in the fashion described above. The extinction curve for Akn 564 is unusual in that it diverges from the others at 4000 Å. At shorter wavelengths, the curve climbs steadily with no evidence for the sharp curvature seen in other laws in the far-UV; there is also no evidence for a 2200 Å bump, similar to the SMC curve (see §8). By comparison, the extinction curve for NGC 3227 also begins to diverge from the other curves at 3500 – 4000 Å, but rises even more sharply in the UV than the SMC curve (Crenshaw et al. 2001).

The principal uncertainty in the reddening curve of Akn 564 is likely the assumption that its intrinsic SED is identical to that of Mrk 493 (which, as noted earlier in this section, is essentially the same as that of NGC 4151 in an average state). Unfortunately, HST observations of other unreddened Seyfert 1 galaxies covering the full UV/optical range are not available to explore this issue. Therefore, we use the extreme variations of NGC 4151 itself, which was monitored extensively with IUE. Clavel et al. (1990) find that the ratio of UV to optical continuum Fλ(1450)/Fλ(5000) varies by a factor of 3.1, with high ratios corresponding to high UV fluxes. However, Kaspi et al. (1996) find that a portion of this effect is due to a substantial galaxy contribution in the apertures used for optical observations; subtracting the stellar flux at 5000 Å leads to a ratio that varies by a factor of 2.1. Assuming this extreme variation for this ratio, the reddening value and uncertainity at 1450 Å is therefore Aλ/E(B$``$V) = 11.1 $`\pm `$ 2.5. With this assumption, the reddening curve for Akn 564 could possibly be as shallow as the Galactic curve in the UV or somewhat steeper than the LMC curve, but not as steep as the curves for the SMC or NGC 3227. On the other hand, the extinction determined from the observed He II $`\lambda `$1640/$`\lambda `$4686 ratio is nearly identical to that derived for the continuum (§4.3) and the error in this ratio is only $``$30%, suggesting that the uncertainty in the reddening curve is much smaller than the conservative estimate quoted above.

## 4 The Emission Lines

### 4.1 Measurements

We have measured the emission-line fluxes in the FOS spectrum of Akn 564 to determine the reddening from the He II lines and for a future investigation into the physical conditions in the emission-line regions and the spectral energy distribution (SED) of the ionizing continuum flux (P. Romano et al., in preparation). As is typical for Seyfert 1 galaxies, there are strong contributions to the spectrum from a high-density region responsible for lines such as Fe II (the classic BLR in normal Seyfert 1s) and a lower density region responsible for forbidden lines such as \[O III\] (the NLR). Since Akn 564 is a NLS1, these contributions are strongly blended together. Although the permitted lines tend to show broader wings than the forbidden lines, which is typical in these objects (Osterbrock & Pogge 1985; Goodrich 1989), they are not sufficiently broad to deconvolve the broad and narrow components, particularly at this spectral resolution. We therefore measured the total emission from each line.

We measured the emission line fluxes of most of the lines by direct integration of their fluxes over the continuum fit. For severe blends (e.g., H$`\alpha `$, \[N II\] $`\lambda `$6548, 6584), we used the \[O III\] $`\lambda `$5007 and H$`\beta `$ profiles as templates for the forbidden and permitted lines, respectively, to deblend the emission features. For the UV lines affected by absorption, we used the emission-line fits from the STIS echelle spectra (see §5). We determined the line ratios relative to H$`\beta `$ and corrected these ratios for reddening using the Akn 564 curve in Figure 2, with E(B$``$V) $`=`$ 0.14 ($`\pm `$0.04), and the standard Galactic curve, with E(B$``$V) $`=`$ 0.03 (our justification for using the Akn 564 continuum reddening curve is given in §4.3.) We determined errors in the dereddened ratios from the sum in quadrature of the errors from photon noise, different reasonable continuum placements, and reddening.

We show the observed and dereddened line ratios in Table 2. The C II $`\lambda `$1334 emission is undetectable in this object, whereas it is clearly seen in the UV spectra of most Seyfert galaxies (Crenshaw et al. 1999). There are no Galactic or intrinsic absorption features that could mask the C II emission. \[O III\] $`\lambda `$2321 and C II\] $`\lambda `$2326 are not evident as well, but their absence could be explained by the presence of Galactic Fe II $`\lambda \lambda `$2374, 2382 absorption at the redshifted positions of these emission lines.

### 4.2 Spatial Extent of the NLR

To place a limit on the size of the NLR in Akn 564, we examined the two-dimensional STIS spectral images (there are no narrow-band HST images). We find that the spatial profiles of the continuum and strong emission lines (L$`\alpha `$, Mg II) along the slit are identical and indistinguishable from a point source (the spatial resolution is 0$`^{\prime \prime }.`$05 – 0$`^{\prime \prime }.`$1 FWHM in the UV). From the L$`\alpha `$ spatial profile, we find that at least 85% of the emission-line flux must come from a region that is $``$0$`^{\prime \prime }.`$2 (95 pc) from the nucleus (assuming circular symmetry). Thus, the NLR is compact (at least along this direction), which is often the case for Seyfert 1 galaxies (Schmitt & Kinney 1996).

### 4.3 Reddening of the Emission Lines

We can investigate the reddening of the emission lines in a manner independent of our continuum reddening analysis, since the ratios of the He II lines vary only slightly with temperature and density (Seaton 1978). The intrinsic He II $`\lambda `$1640/$`\lambda `$4686 ratio is $``$7 for the NLR (Kraemer et al. 1994) and $``$9 for the BLR (Rees et al. 1989). From this range and the observed ratio of 2.92 (corrected for Galactic reddening), the differential extinction is Aλ(1640) $``$ Aλ(4686) $`=`$ 0.95 – 1.22 mag, By comparison, the continuum extinction curve yields Aλ(1640) $``$ Aλ(4686) $`=`$ 0.95 mag. These values are in good agreement, although it is possible that the emission lines experience a slight amount of additional extinction (cf., Kraemer et al. 2000a). The similar extinctions for continuum and emission lines justifies our use of the continuum reddening curve in §4.1. The simplest explanation is a dust screen that lies outside of and covers both the continuum source and emission-line regions (including the NLR), similar to the situation for NGC 3227 (Crenshaw et al. 2001). One might expect that the intrinsic UV absorption lines could arise from gas associated with the dust; this possibility is explored in §7.

## 5 The Intrinsic UV Absorption

As noted in §2, the FOS spectra of Akn 564 show intrinsic absorption from L$`\alpha `$, N V, Si IV, and C IV; these lines are also seen in the low-dispersion STIS spectra (Collier et al. 2001). The STIS echelle spectra resolve these lines, as shown in Figure 3, which plots the absorption as a function of radial velocity (for the stronger member of the doublets) relative to the systemic redshift of z $`=`$ 0.02467, determined from the H I 21-cm line (de Vaucouleurs, et al. 1991). We have also discovered the presence of intrinsic Si III $`\lambda `$1206.5 absorption at the same approximate radial velocity as the Si IV absorption. However, there is no evidence for the presence of lower ionization lines, such as C II $`\lambda `$1334.5 or Si II $`\lambda `$1260.4. It is clear from Figure 3 that the L$`\alpha `$, N V, and C IV absorption lines are completely saturated, and there is no hope for separating individual kinematic components. Si IV and Si III appear not to be saturated, and common narrow kinematic components can be seen in these lines. Due to the noise and inherent difficulty in deblending these components, we treat the absorption as a single large kinematic component in our analysis. This treatment is appropriate if there are no large variations in the physical conditions as a function of radial velocity.

To measure the absorption lines, we fitted cubic splines to the continuum and emission lines, using the high signal-to-noise low-dispersion spectra as a guide. We then divided the echelle spectrum by the spline fit to normalize the absorption profiles. For the heavily saturated lines, we obtained a lower limit to Clos, the covering of the continuum plus emission by the absorber in the line of sight, from the residual flux (Ir) in the troughs: Clos $`=`$ 1.0 $``$ Ir. For Si IV, we determined the covering factor in the deepest portion of the lines with the doublet method of Hamann et al. (1997):

$$C_{los}=\frac{I_1^22I_1+1}{I_22I_1+1},$$
(3)
where I1 and I2 are the residual fluxes in the cores of the weaker line (Si IV$`\lambda `$1402.8) and stronger line (Si IV $`\lambda `$1393.8) respectively.

The derived covering factors are given in Table 3. The values are very close to one, which indicates that all of the emission-line gas in this velocity range is occulted by the absorber. Since the narrow-line region (NLR) gas occupies this velocity range ($`\pm `$ 500 km s-1, based on the optical \[O III\] lines), the absorber must occult the NLR as well. For example, based on the strengths of the forbidden \[Ne V\] lines (Table 2), we know that the NLR gas in this object is highly ionized, with an ionization parameter similar to that of the compact NLR in NGC 5548 (Kraemer et al. 1998). If we use the narrow C IV/\[O III\] ratio from NGC 5548 to estimate the narrow C IV flux in Akn 564, and assume the NLR is not covered, the C IV troughs reach an intensity of $``$0.5, instead of the observed value of zero seen in Figure 3.

The radial velocity centroids of the absorption lines are given in Table 3; these values are relative to the systemic redshift. The discrepant values can be attributed to the effects of saturation. The total column of gas is apparently smaller at more positive radial velocities, as indicated by the Si lines (assuming constant ionization parameter across the profiles). However, saturation will tend to fill in the red portions of the other absorption lines and shift the velocity centroids to less negative numbers. The best values for velocity centroid and full-width at half maximum (FWHM) weighted by column density are threfore obtained from the unsaturated Si IV and Si III lines: vr $`=`$ $``$194 $`\pm `$ 5 km s-1, FWHM $`=`$ 180 $`\pm `$ 20 km s-1. On the other hand, the total velocity coverage of the absorber is best obtained from the heavily saturated L$`\alpha `$ line: $``$420 to $`+`$180 km s-1, relative to systemic. We note that the low-dispersion STIS and FOS spectra show no evidence for changes in radial velocity coverage ($``$ 80 km s-1) or equivalent width ($``$ 0.2 Å) of the absorbers over the four-year interval between the observations.

Since the dust screen and UV absorber both cover the NLR, it is important to ascertain if they arise from the same region, and if they do, determine the physical conditions in this region. For this purpose, we have derived the ionic column densities (or limits) for the absorption. For the unsaturated lines, we determined the optical depth ($`\tau `$) as a function of radial velocity (vr) for a covering factor of one: $`\tau `$ $`=`$ ln (1/Ir). For the saturated lines, we assumed the minimum possible covering factor (0.97) to derive an absolute lower limit to the optical depth using the equation from Hamann et al. (1997):

$$\tau =ln\left(\frac{C_{los}}{I_r+C_{los}1}\right)$$
(4)
We then obtained the ionic column density (or lower limit) by integrating the optical depth across the profile:

$$N=\frac{m_ec}{\pi e^2f\lambda }\tau (v_r)𝑑v_r,$$
(5)
(Savage & Sembach 1991), where $`f`$ is the oscillator strength and $`\lambda `$ is the laboratory wavelength (Morton et al. 1988). We have also estimated upper limits to the two low ionization lines that we would expect to be strongest: C II $`\lambda `$1334.5 and Si II $`\lambda `$1260.4. The measured ionic column densites or limits are given in Table 3, along with model values discussed in the next section.

## 6 Photoionization Models of the Absorption

### 6.1 Model Parameters

Photoionization models for this study were generated using the code CLOUDY90 (Ferland et al. 1998). We have modeled the absorber as a matter-bounded slab of atomic gas, irradiated by the ionizing continuum radiation emitted by the central source. As per convention, the model is parameterized in terms of the ionization parameter, U, the ratio of the density of photons with energies $``$ 13.6 eV to the number density of hydrogen atoms (nH) at the illuminated face of the slab. By matching the observed ionic column densities, we can constrain the total hydrogen column density (NH) and ionization parameter for the absorber. Of course, the value of NH we obtain depends on our assumed elemental abundances (see below). The model is deemed successful when the predicted ionic columns match those observed to better than a factor of 2. As noted in §5, the strongest UV absorption lines (Ly$`\alpha `$, C IV, and N V) are completely saturated, hence we only have lower limits to these ionic column densities. However, we can constrain the physical conditions in the absorber based on these limits, the columns of Si III and Si IV, and the upper limits for Si II and C II.

The X-ray continuum of Akn 564 is characterized by a strong excess below 1 keV, which has been variously modeled as thermal bremsstrahlung, a blackbody, a broad Gaussian, or as an absorption edge (Brandt et al. 1994; Turner, George, & Netzer 1999). There is evidence for a steep underlying power-law continuum, with a photon index $`\mathrm{\Gamma }`$ $``$ 2.5 (Vaughan et al. 1999). As noted by Brandt et al. (1994), an extension of such a power-law greatly overpredicts the UV flux, hence the spectrum must flatten at energies below 0.1 keV. We based our derived model SED on the observed fluxes at 1150 Å and 0.5 keV, assuming that the continuum consists of power laws of the form Lν $``$ $`\nu ^\alpha `$, where $`\alpha `$ $`=`$ 1.0 at $`h\nu `$ $`<`$ 13.6 eV, $`\alpha `$ $`=`$ 1.07 between 13.6 eV and 0.5 keV, and $`\alpha `$ $`=`$ 1.6 at $`h\nu `$ $`>`$ 0.5 keV (consistent with the 0.7 – 3 keV fluxes measured by Turner et al. \[2001a\]). To account for the soft X-ray excess, we also included a blackbody of temperature $`kT`$ $`=`$ 0.157 keV, similar to that derived for the luminous NLS1 Ton S180 (Turner et al. 2001b). The blackbody was scaled to contribute 1/3 of the flux at 0.5 keV, as suggested by Turner et al. (2001a), and is the simplest representation of the SED, given the lack of evidence for a turn-over (Turner et al. 2001a). Based on this SED, we estimate the central source luminosity in ionizing photons is $``$ 2.0 x 1054 s-1. Note that this is $``$ 13 times the luminosity of the Seyfert 1 galaxy NGC 3227 (Kraemer et al. 2000b), and most likely a conservative lower limit, since we have assumed that the continuum does not peak below 0.1 keV. Figure 4 shows the incident and transmitted continua for the models (see §6.2).

We have also assumed roughly solar abundances (cf. Grevesse & Anders 1989) by number relative to H, as follows: He $`=`$ 0.1, C $`=`$ 3.4 x 10-4, N $`=`$ 1.2 x 10-4, O $`=`$ 6.8 x 10-4, Ne $`=`$ 1.1 x 10-4, Mg $`=`$ 3.3 x 10-5, Al $`=`$ 2.96 x 10-6, Si $`=`$ 3.1 x 10-5, P $`=`$ 3.73 x 10-7, S $`=`$ 1.5 x 10-5, Fe $`=`$ 4 x 10-5, and Ni $`=`$ 1.78 x 10-6. Given the evidence for a large column of dusty gas and the absence of C II in absorption, we have used a standard depletion of 85% of the carbon onto grains (Draine & Lee 1984). However, the presence of Si III in absorption argues against the presence of silicate grains, and we have therefore assumed no depletions of other elements. 222The presence of carbon grains without silicate grains is an empirical assumption that provides a good match to the observed ionic column densities (§6.2). To our knowledge, this situation has not been seen in other types of objects, and may reflect the unusual environment around a Seyfert nucleus. Interestingly, the C II $`\lambda `$1334.5 emission line is not detected and the C IV $`\lambda `$1550 and C III\] $`\lambda `$1909 emission lines appear to be relatively weak in Akn 564 compared to lines such as N V $`\lambda `$1240, N III\] $`\lambda `$1750 and Si III\] $`\lambda `$1890 (Table 2). Although this could result from a combination of high densities (Kuraszkiewicz et al. 2000) and unusual abundance ratios (Wills et al. 1999; Mathur 2000), another explanation is that the carbon has been removed from gas phase by depletion onto dust grains.

### 6.2 Model Results

We modeled the UV absorber as a single-zone and arrived at the following best-fit parameters: U $`=`$ 0.033 and NH $`=`$ 1.62 x 1021 cm-2. The predicted ionic columns are listed in Table 3 and, generally, provide a good fit to the observed column densities. The predictions for Ly$`\alpha `$, C IV, and N V exceed the lower limits, while those for C II and Si II are consistent with their upper limits. The predicted column for Si IV is close to the observed value and, although the predicted Si III column is somewhat high, it is within a factor of 2 of that observed. In Table 4, we list predicted column densities for the ions C III, N III, and O VI, which can produce absorption lines observable in the FUSE bandpass (910 – 1185 Å ), and O VII and O VIII, from which strong bound-free edges and absorption lines associated with “warm” absorbers arise (Reynolds 1997; George et al. 1998). Based on the most recent ASCA spectra (Turner et al. 2001a), we determined upper limits for the bound-free optical depths and column densities of O VII ($`\tau _{OVII}`$ $``$ 0.054, NOVII $``$ 2.2 x 1017 cm-2) and O VIII ($`\tau _{OVIII}`$ $``$ 0.001, NOVIII $``$ 1.1 x 1016 cm-2), which are consistent with our model predictions.

## 7 The Connection Between UV Absorption and Reddening

The total hydrogen column in our model would yield a reddening value of E(B$``$V) $`=`$ 0.31 for a Galactic dust-to-gas ratio, from the relation given by Shull & Van Steenberg (1985). Our derived internal reddening for this object is E(B$``$V) $`=`$ 0.14, which is consistent with the lower than Galactic dust-to-gas ratio in our model, due to the absence of silicate grains. In any case, the UV absorber has enough column to produce the observed reddening. Given that the UV absorber covers the NLR in Akn 564, the dusty gas must lie further than 95 pc from the active nucleus (see §4.2) and have a density of nH $``$ 103 cm-3 based on our model parameters.

There are two additional considerations that must be addressed. First, although the models show that the UV absorption is consistent with carbon depletion, the spectrum of Akn 564 shows no evidence for a 2200 Å extinction feature. However, this feature is typically absent in reddened AGN (Pittman, Clayton, & Gordon 1999), and, in any event, its origin is not well understood. Second, since emission-lines will arise in the absorber, its covering factor is constrained by the observed emission-line fluxes. For example, the absorber we have modeled at a radial distance of 95 pc would require a global covering factor of 0.05 to account for all of the observed \[Ne V\] $`\lambda `$3426 and 80% of \[O III\] $`\lambda `$5007. Since there may be significant \[O III\] $`\lambda `$5007 emission from the gas in which low ionization lines such as \[N II\] $`\lambda `$6584 and \[O II\] $`\lambda `$3227 form (see Kraemer et al. 2000a), the covering factor of the absorber may be somewhat less than this value.

To summarize, the absorber is of sufficiently high ionization state to produce saturated N V and C IV absorption lines. We predict O VII and O VIII column densities much lower than that associated with the “warm” absorbers detected in ASCA spectra of Seyfert 1 galaxies (Reynolds 1997; George et al 1998). Hence, we arrive at the same conclusion as that for the Seyfert 1 galaxy NGC 3227 (Kraemer et al. 2000b; Crenshaw et al. 2001): the dust is embedded in a “lukewarm absorber” which lies outside of the NLR.

## 8 Discussion

Our motivations for this study were to investigate the intrinsic UV absorption revealed in the FOS archive spectra of Akn 564, and observed at high resolution with STIS during the recent monitoring campaign, and to evaluate the reddening of the UV continuum fluxes for a study of the intrinsic SED (P. Romano et al., in preparation). In doing so, we have discovered that the intrinsic absorption and reddening are linked in this object, in that the absorbing gas has a sufficient column (NH $`=`$ 1.6 x 1021 cm-2) and distance from the continuum source (D $`>`$ 95 pc) to contain the dust that reddens the continuum source, BLR, and compact NLR. The properties of the absorbing gas in Akn 564 are very similar to those in the dusty lukewarm absorber in NGC 3227 (NH $`=`$ 2.0 x 1021 cm-2, D $`>`$ 92 pc; Crenshaw et al. 2001), suggesting a common origin. One interesting difference, however, is the derived reddening curve; in NGC 3227, it is much steeper in the UV, suggesting a preponderence of small dust grains (Crenshaw et al. 2001). Simultaneous UV/optical spectra of additional reddened Seyfert galaxies, covering a broad wavelength range (e.g., 1150 – 10,000 Å) at high spatial resolution ($``$0$`^{\prime \prime }.`$1, to minimize contamination by the host galaxy) would be helpful in exploring the range of reddening curves in Seyferts.

The ionization state of the gas is relatively high in both NGC 3227 (U $`=`$ 0.13) and Akn 564 (U $`=`$ 0.032), but not high enough (given the NH columns) to produce observable O VII and O VIII edges detectable by ASCA (although possibly detectable through absorption lines in Chandra spectra). Thus, these absorbers do not qualify as “dusty warm absorbers”, which have been claimed in several AGN, including NGC 3227 (Komossa & Fink 1997). As noted in Kraemer et al. (2000b) and Crenshaw et al. (2001), the dusty lukewarm absorber provides a more natural explanation, since it can be placed at large distances ($`>`$ 100 pc) from the nucleus and account for not only the reddening of the continuum source and BLR, but the observed reddening of the NLR as well. As in the case of NGC 3227 and Akn 564, the dusty lukewarm absorber can be identified in reddened sources through the detection of strong UV absorption lines near the systemic redshift.

Dusty lukewarm absorbers likely originate from a different location than the majority of known intrinsic absorption systems in Seyfert 1 galaxies. The latter tend to be variable and, in many cases, exhibit high outflow velocities (up to 2100 km s-1, Crenshaw et al. 1999), indicating an origin close to the nucleus. On the other hand, the dusty lukewarm absorbers in the two objects we have studied are located outside of the majority of the NLR emission. Interestingly, the galactic disks of both Seyferts are inclined to our line of sight ($`i=`$ 63o for NGC 3227, $`i=`$ 59o for Akn 564; De Zotti & Gaskell 1985), yielding a line of sight with a larger optical depth that intercepts more of the host galaxy’s disk compared to face-on ($`i`$ 0) Seyfert galaxies. There is ample morphological and kinematic evidence that the extended narrow-line region (ENLR) in a Seyfert galaxy is ionized gas in the galactic disk (cf., Unger et al. 1987). Thus, it is likely that the dusty lukewarm absorber is a highly ionized component in the ENLR that we see when looking through the host galaxy’s disk.

This work was supported by NASA through grant number HST-GO-08265.02-A from the Space Telescope Science Institute, which is operated by the Association of Universities for Research in Astronomy, Inc., under NASA contract NAS5-26555. DMC and SBK acknowledge support from NASA guaranteed time observer funding to the STIS Science Team under NASA grant NAG5-4103. WNB acknowledges support from NASA LTSA grant NAG5-8107. This research has made use of the NASA/IPAC Extragalactic Database (NED) which is operated by the Jet Propulsion Laboratory, California Institute of Technology, under contract with the National Aeronautics and Space Administration.


text:
# Massive Molecular Outflows

## 1. Introduction

With the aim to understand the role of massive outflows in high-mass star formation, we mapped 26 massive star formation regions in CO(2–1) with a spatial resolution of $`11^{\prime \prime }`$. A detailed analysis of the data is presented by Beuther et al. (subm. to A&A). Here we are just outlining the major statistical results of the study.

## 2. Main results

In 21 of the observed sources show bipolar structure, they are very massive and energetic and show higher collimation factors than previous studies. Mean outflow parameters are:

| mass | 50 \[M\] | $`\dot{M}_{\mathrm{out}}`$ | $`7.5\times 10^4`$ \[M yr-1\] |
| --- | --- | --- | --- |
| momentum | 2200 \[M km s-1\] | mech. force | 0.04 \[M km2 s-2 yr-1\] |
| energy | 6000 \[M km2 s-2\] | col. factor | 2.1 |
| time | 70000 \[yr\] |  |  |

Fig. 1 presents comparisons of different quantities within our sample to previous studies in the low- and high-mass regime. Fig. 1(a) shows that previously determined correlations in the low-mass regime between the mechanical force $`F_{\mathrm{CO}}`$ and the core mass $`M_{\mathrm{core}}`$ seem to be valid for massive star formation regions as well. We consider this as support for similar physical processes driving outflows of all masses.

It looks different in Fig 1(b), where we plot the mass entrainment rate versus the luminosity. Obviously, at the high-mass end those data are not correlated. While outflows in low-mass regions can be identified usually with one protostar, massive stars form in clusters, and the resolution is not sufficient to resolve the driving sources exactly. Thus, possibly the flows are driven from one of the youngest sources whereas the main part of luminosity might stem from a more evolved source, which could already have reached the main sequence. But so far this is speculation and has to be investigated at higher resolution in detail. Our data indicate high mean accretion rates $`\dot{M}_{\mathrm{accr}}10^4\mathrm{M}_{}\mathrm{yr}^1`$ for $`L>1000\mathrm{L}_{}`$ in a few cases larger than $`10^3\mathrm{M}_{}\mathrm{yr}^1`$.

Furthermore, we see a tight correlation between the mass of the molecular outflow and the core mass (Fig. 1(c)). The ratio of both quantities is rather constant with a mean of 0.04. As outlined in Beuther et al. (submitted to A&A) this correlation implies that the product of the accretion efficiency $`f_{\mathrm{acc}}=\dot{M}_{\mathrm{acc}}/(M_{\mathrm{core}}/t_{\mathrm{ff}})`$ and the deflection efficiency $`f_\mathrm{r}=\dot{M}_{\mathrm{jet}}/\dot{M}_{\mathrm{acc}}`$ is about constant for all star forming regions, and the accretion rate is an approximately linear function of the core mass: $`\dot{M}_{\mathrm{acc}}=\frac{f_{\mathrm{acc}}}{t_{\mathrm{ff}}}M_{\mathrm{core}}=710^8\times M_{\mathrm{core}}[\mathrm{M}_{}\mathrm{yr}^1].`$

## References

Bontemps S., Andre P., Terebey S., Cabrit S., A&A, 1996, 311, 858

Cabrit S., Bertout C., 1992, A&A, 261 276

Churchwell E., 2000, in: The Origins of Stars and Planetary Systems, eds. Lada C.J. & Kylafis N.D., Kluwer Academic Press

Shepherd D., Churchwell E., 1996, ApJ, 472, 225


text:
# Vortex fluctuations in superconducting 𝐿𝑎_{2-𝑥}𝑆𝑟_𝑥𝐶𝑢𝑂_{4+𝛿}

## I Introduction

The existence of vortex fluctuations close to the superconducting transition temperature, $`T_c`$, in the high temperate superconductors was reported by Kes and coworkers, and theoretical work by Bulaevskii and coworkers indicated that entropy terms associated with moving vortices could provide a way to understand the unique crossing-point in the magnetization vs. temperature plots that are observed. Early work focussed on the flucutation of $`2D`$ pancake vortices in materials with a very high anisotropy ratio of the effective mass of the electrons, $`\gamma =\sqrt{m_c/m_{ab}}`$. Subsequent experimental and theoretical work by Tesanovic and coworkersand Welp and coworkers indicated that the similar crossing-point effects also occur in materials with smaller $`\gamma `$-values, but the fluctuations may have $`3D`$ character. In the case of $`2D`$ fluctuations, the magnetization scales to a universal curve when the data are plotted as $`4\pi M/(TH)^{1/2}`$ vs. $`[TT_c(H)]/(TH)^{1/2}`$. In the case of $`3D`$ fluctuations, the magnetizations scales to a universal curve when the data are plotted as $`4\pi M/(TH)^{2/3}`$ vs. $`[TT_c(H)]/(TH)^{2/3}`$. These scaling laws provide an easy test to determine whether the fluctuations have a $`2D`$ or $`3D`$ character.

A recent study of vortex fluctuations in an underdoped $`YBa_2Cu_3O_{6.5}`$ sample by Poddar and coworkershas indicated that there were two distinct crossing points for different magnetic field ranges. Data from $`0.2T`$ to $`0.75T`$ show a crossing point at $`45.2K`$ and $`3D`$ scaling. Data from $`1.5T`$ to $`3.5T`$ show a crossing point at $`42.8K`$ and $`2D`$ scaling. Theoretical analysis to explain these data uses a Josephson interlayer coupling Hamiltonian that gives $`2D`$ behavior if the ratio of the c-axis coherence distance to copper oxide plane spacing, $`\xi _c/d`$, is much less than 1 and $`3D`$ behavior if $`\xi _c/d`$ is substantially more than one. For the Poddar and coworkers sample, the ratio of the crossing temperature to transition temperature is $`T_{3D}^{}/T_{co}=[43.4K/45.15K]=0.961`$ and $`T_{2D}^{}/T_{co}=[42.8K/45.15K]=0.948`$.

Several types of behavior seem to occur. For a highly anisotropic superconductor like $`Bi_2Sr_2Ca_1Cu_2O_{8+\delta }`$ where the critical field at zero temperature, $`H_{c2}(0)`$, is much larger than the measuring field, the magnetization vs. temperature curves, $`4\pi Mvs.T`$, have a single well defined crossing-point, $`T^{}`$ and the fluctuations have $`2D`$ character. For a more isotropic superconductor like optimally doped $`YBa_2Cu_3O_{6.95}`$, there also is a single well defined $`T^{}`$ and the fluctuations have $`3D`$ character. For underdoped $`YBa_2Cu_3O_{6.65}`$, there can be more than one crossing-point and a cross-over from $`2D`$ to $`3D`$ behavior. The purpose to the work reported here is to systematically study the change in fluctuations that occur as the doping level is decreased in $`La_{2x}Sr_xCuO_{4+\delta }`$ to look for a systematic transformtion from $`3D`$ to $`2D`$ character and to look for the values of reduced magnetic field, $`H/H_{c2}(T=0)`$ where this cross-over occurs.

## II Experiment

The samples used in this work are the same grain-aligned powders and single crystals that were used for measurments of the thermodynamic critical field. Powders were ground to a particle size less than $`20\mu m`$, placed in a low viscosity epoxy and aligned in a field of $`8T`$. After the epoxy hardened, X-ray rocking curves showed a full width at half maximum for the (008) peak of $`5^{}`$. Magnetization studies were made with a Quantum Designs magnetometer. In all of the scaling analyses presented here, the magnetic field dependent transition temperature, $`T_c(H)`$ is taken from the Hao-Clem analyses of thermodynamic data presented previously. A full discussion comparing different assumptions for $`T_c(H)`$ is given elsewhere.

## III Results and discussion

As reported earlier, the magnetization vs temperature curves for the $`x=0.10`$ single crystal with $`T_{co}=26.8K`$ showed a single crossing point at $`T^{}=22.0K`$ and $`4\pi M^{}=1.13G`$ for all data from $`1.07.0T`$. No extensive study was made at lower fields. Fits of these data on a $`4\pi M/(TH)^{1/2}`$ vs. $`[TT_c(H)]/(TH)^{1/2}`$ plot show $`2D`$ scaling over this entire field range. To discuss the case where the crossings occur at different temperatures, we define a new variable $`T_{cr}`$ as the temperature where two successive $`4\pi Mvs.T`$ curves cross and plot $`T_{cr}`$ as a function of magnetic field to show how the crossing point changes with field.

Data for a sample close to optimum doping at $`x=0.143`$ are presented in Fig. 1. The data from $`0.50T`$ to $`0.95T`$ cross at about $`36.8K`$ and the data from $`2T`$ to $`7T`$ cross at about $`35.4K`$, in a manner similar to the $`YBa_2Cu_3O_{6.65}`$ data reported by Poddar. These temperatures are fairly close to one another, but they are easily resolved. If data for these two samples are fit to both $`2D`$ and $`3D`$ scaling, the $`3D`$ scaling gives a significantly better fit than the $`2D`$ scaling for both plateaus. The data on Fig. 2 for the two samples close to optimum doping, $`x=0.156`$ (open stars) and $`x=0.143`$, (solid pentagons) are very similar. Within the theory of Rosenstein et al. the relevant quantity to determine the scaling dimensionality is $`b=H/H_{c2}(0)`$. For these samples close to optimum doping, the upper critical field, $`H_{c2}(0)`$, is approximately $`33T`$, so the measurments up to $`7T`$ never probe the region close to $`H_{c2}(0)`$ so the $`b=H/H_{c2}(0)`$ is small. . Data for the $`x=0.10`$ single crystal shown by the solid triangles in Fig. 2, show that $`T_{cr}`$ drops smoothly with field and forms a plateau at $`T^{}=22.0K`$ as reported earlier. For this sample, fits to both $`2D`$ and $`3D`$ scaling give a rather good fit to $`2D`$ scaling, but a poor fit to $`3D`$ scaling. For this $`x=0.10`$ sample, $`H_{c2}(0)=34T`$ is much higher than the measuring field of $`7T`$, so the data never approach the upper critical field. The difference between the $`x=0.143`$ sample and the $`x=0.10`$ sample is that the optimum doped sample obeys $`3D`$ scaling and the underdoped sample obeys $`2D`$ scaling. This would imply that the c-axis coherence distance to copper oxide plane spacing, $`\xi _c/d`$, is always less than one for the magnetic fields measured.

Data for an $`x=0.117`$ sample are shown by the solid diamonds on Fig.2. The $`T_{cr}`$ data are similar to the $`x=0.10`$ sample and show $`2D`$ behavior over the range measured. For this sample, $`H_{c2}(0)=32T`$, so the measurements up to $`7T`$ do not probe anywhere close to $`H_{c2}(0)`$.

In the far underdoped region, data for the $`x=0.081`$ and $`x=0.070`$ samples differ from the above cases in that the respective upper critical fields of $`H_{c2}(0)=11T`$ and $`H_{c2}(0)=6T`$ are much closer to the top measuring field of $`7T`$. The $`4\pi Mvs.T`$ data for the $`x=0.081`$ sample presented in Fig. 3 show a low field crossing-point at $`19.6K`$ and a high field crossing point at $`22.7K`$ Presenting these data on the $`T_{cr}vs.\mu _oH`$ plot of Fig. 4 shows that the $`x=0.081`$ sample (open squares) has a plateau from about $`0.3`$ to $`1.0T`$, and it has a second plateau from about $`3`$ to $`7T`$ with a gradual transition from $`13T`$. Here, data on the low field plateau fit best to $`2D`$ scaling, and data on the high field plateau fit best to $`3D`$ scaling as shown in Fig. 5a and Fig. 5b. In a similar manner, data for the $`x=0.070`$ sample (solid circles in Fig. 4) shows both a low field plateau at $`14.2K`$ and a high field plateau at $`15.2K`$. Here again, the low field plateau data fit $`2D`$ scaling and the high field plateau data fit $`3D`$ scaling as shown by Fig. 5c and Fig. 5d. Both these samples show that with an increasing magnetic field, the sample undergoes a cross-over from $`2D`$ scaling to $`3D`$ scaling as $`H_{c2}`$ is approached.

To be a bit more quantitative about the $`2D`$ to $`3D`$ cross-over, we plot the Rosenstein et al. parametersvs. magnetic field. Within this model, if

$$\xi _c/d1/2[\sqrt{(b+t1)^2+4bt}+(b+t1)]=f^{2D},$$
$`(1)`$
then one expects $`2D`$ scaling. Here, $`\xi _c`$ is the c-axis coherence distance, $`d`$ is the copper oxide plane spacing, $`b=H/H_{c2}(0)`$, and $`t=T/T_{co}`$. Similarly, within this model, if

$$\xi _c/db+t1+[2(b+t1)^3]/27=f^{3D},$$
$`(2)`$
then one expects $`3D`$ scaling. It should be pointed out that

$$b+t1=[TT_c(H)]/T_c.$$

so this variable measures the reduced temperature interval from the $`H_{c2}`$ line.

Both $`f^{2D}`$ and $`f^{3D}`$ are plotted vs. $`\mu _oH`$ for each crossing-point, $`T_{cr}`$ in the insets of Fig. 4 for the $`x=0.081`$ and $`0.070`$ samples. From the plot of $`f^{2D}`$ (open triangles in both insets), it is clear that the region of $`3D`$ scaling begins at a magnetic field where $`f^{2D}`$ becomes as large as 1.0. The $`f^{3D}`$ functions are also plotted for completeness. These magnetization data do not provide a measure of $`\xi _c`$, but it is of interest to note that $`3D`$ scaling begins at a magnetic field where the Rosenstein et al. $`f^{2D}`$ functionreaches $`1.0`$ for both $`x=0.081`$ and $`x=0.070`$ samples.

## IV Conclusions

The $`La_{2x}Sr_xCuO_{4+\delta }`$ high temperature superconductor system provides a rich arena to study vortex fluctuations. Near optimum doping the $`x=0.143`$ and $`x=0.156`$ samples show $`3D`$ fluctuations over the entire magnetic field range studied. The c-axis coupling is strong enough in the optimally doped samples to make the fluctations $`3D`$ at all the measured fields. Stated another way, $`\xi _c/d`$ is greater than one for these samples. As discussed previously a reduction of carrier concentration tends to make the material more $`2D`$ at magnetic fields substantially below $`H_{c2}(0)`$, presumably because the relatively weak c-axis coupling in these cuprates is made even weaker with depleted carrier concentration. Reduction of the doping to $`x=0.117`$ and $`x=0.10`$ gave samples that showed $`2D`$ fluctuations for all magnetic fields up to $`7T`$. Presumably the $`f^{2D}`$ did not get large enough for fields up to $`7T`$ in these two samples to cause a $`2D`$ to $`3D`$ transition. For all four of these samples, $`H_{c2}(0)`$ was over $`30T`$ so the $`b=H/H_{c2}(0)`$ values are small compared to the reduced temperature, $`t=T/T_c`$ terms and thus the $`b`$ term in Eq. (1) does not make a large enough contribution to cause the cross-over. With further reduction in doping to $`x=0.081`$ and $`x=0.070`$, the data probes fields comparable to $`H_{c2}(0)`$. Then the $`b=H/H_{c2}(0)`$ term in Eq. (1) is important, as shown in the inset of Fig. 4, and a clear cross-over from $`2D`$ to $`3D`$ behavior was seen.

The YBCO and $`La_{2x}Sr_xCuO_{4+\delta }`$ data differ in one important respect. The YBCO datashow $`3D`$ behavior at lower fields and $`2D`$ behavior at higher fields, whereas these $`La_{2x}Sr_xCuO_{4+\delta }`$ data show $`2D`$ behavior at low field and $`3D`$ behavior at high field. The authors do not understand this difference, but in light of Eq. (1) and the data in the inset in Fig. 4, the $`2D`$ to $`3D`$ cross-over with increasing field seems to be a reasonable result.

## V Acknowledgments

Comments from V. G. Kogan and J. R. Clem were very helpful. Ames Laboratory is operated for the U. S. Department of Energy by Iowa State University under contract No. W-7405-ENG-82 and supported by the DOE, the Office of Basic Energy Sciences.


text:
# Ten-nanometer surface intrusions in room temperature silicon

## I Introduction

As gigascale integrated circuit devices approach nanometer dimensions, the bulk and surface structure of single crystal silicon is attracting finer scrutiny. In this context, recent searches for bulk defects 10 nm in size required that we consider more carefully some ubiquitous but weakly-strained specimen preparation artifacts that for studies of larger bulk defects we had ignored.

TEM observations show that these imperfections, which form in variously-oriented silicon surfaces after exposure to air, are strikingly similar after thinning with physically different methods. Moreover, the process of their formation can be slowed to laboratory time scales at room temperature if air exposure is sufficiently short. This allows in situ study of nucleation and growth, offering a view of dynamic processes in silicon which take place on laboratory time scales at room temperature, including the movement of self-interstitials and surface diffusion barrier formation. Both of these are subjects of widespread fundamental and applied interest Aziz (1997); Newman (2000); Myers et al. (2000); Estreicher et al. (2001).

## II Experimental Setup

This study was begun on 200mm p-type boron-doped wafers, although the results have been checked on archive specimens with a wide range of ingot diameters (down to 100mm), growth conditions, impurity concentrations, and thermal histories. The silicon was cut into 3 mm diameter disks, mechanically thinned, and dimpled to about 20 micron thickness in the center. Final thinning to perforation involved one of three methods: (a) ion-milling, in which the thinned disk was bombarded with 1 keV or 4 keV Ar ions at an incidence angle of 70 to 85 degrees, until perforation; (b) chemical etching, in which the thinned disk was put into a solution of concentrated $`HNO_3:HF=3:1`$ until perforation, followed by a water wash; and (c) “HF dip”, in which a chemically etched specimen is dipped for 30 seconds in concentrated 50-55$`\%`$ HF before the wash, so as to passivate surface silicon atoms with hydrogen to reduce the rate of surface oxidation.

Specimens were examined in a 300 kV Philips EM430ST TEM with point resolution near $`0.2nm`$. A $`10\mu m`$ diameter objective aperture was used to increase diffraction contrast, as an aid in locating otherwise nearly invisible defects. Choice of regions and orientations where strong thickness fringe and/or bend contour contrast was available Hirsch et al. (1965/1977) also aided visualization. This sometimes involved enlarging the perforation to increase ”wedge angles” at the perforation edge, since contrast in the neigborhood of thickness fringes Ashby and Brown (1963a) was the most reliable way to count number densities over large areas.

## III Observations of defect structure and abundance

Figures 1, 2, and 3 show defects in specimens prepared with the above three methods. All defects measured 5 to 15 nm in diameter, and had weak strain fields when, for example, compared with ”bulk” oxygen precipitates of comparable size. The defect density and the morphology of defects so detected are comparable in all specimens examined so far. These include (100) specimens prepared by each of the methods mentioned above, plus ion milled specimens with (111) and (110) surface orientations.

The defects are most easily seen under two-beam conditions in specimens with large wedge angles (Fig. 2). Here their contrast suggests that they’re associated with “beam-direction columns” in the specimen containing less silicon than found in adjacent columns, as expected for voids or amorphous precipitates. The thickness of missing silicon (determined from the phase lag in contrast given the extinction distance for the active reflection) is comparable to the lateral size of the defects, suggesting that they are nearly as deep as they are wide. Plots of defect number density of defects versus specimen thickness in several such images did not show the increase in projected density expected for defects distributed throughout the volume of the wafer. The surface-correlated nature of these defects received further support from ion-milling experiments. Removal of 10 to 30 nm of silicon (by 10 seconds of Argon ion milling) from a previously-examined surface created a new set of defects not correlated with those present before milling.

A high resolution TEM image of one defect is shown in Fig. 4. The defects show increased electron transmission on lateral size scales large compared to the transverse coherence width of the electrons Spence (1980/1988) used in the experiment ($`<2nm`$). They also show $`(220)`$ fringe contrast Allpress and Sanders (1973) consistent with thinner silicon under the defect than adjacent to it. On $`100`$ surfaces, the defects sometimes show faceting along $`(011)`$, reminescent of (much larger) platelet oxygen precipitates in silicon Tan and Tice (1976).

Studies of formation kinetics have been attempted for $`(100)`$ specimens prepared by each of the specimen preparation protocols mentioned above. Air exposure was minimized to between 1 and 10 minutes, following surface preparation by milling or wet chemistry, by rapidly inserting the specimen into the Ti getter-pump vacuum of the microscope. Following a nitric-HF etch, this precaution resulted in no obvious decrease in the number of defects. However, for ion-milled and HF-dipped specimens the number density of defects observed following insertion in the microscope was lower, by more than a factor of 10, than the density otherwise routinely observed (e.g. with post-preparation air exposures of half day or more).

More importantly, on those specimens with reduced defect density, new defects began to appear in the microscope during “time-lapse observation” of the specimens at 1 hour intervals over periods of days (Fig. 3). A preliminary quantitative look at the early stages of this process suggests e-folding times of approximately a day for our ion-milled specimen, and more like a half day for the etched surface after an HF-dip. Re-exposure to air for a couple of hours, after a day or two in the microscope, results in a temporary increase in formation rate when the specimen is put back into the microscope. However, the process of defect formation in the microscope seems to be “already completed” if the surfaces have instead been exposed to air for significantly longer periods of time (e.g. a day or more) before examination.

We have been unable to “induce formation” of these defects by exposure to the electron beam, even at beam intensities orders of magnitude higher than those used for routine observation. High resolution studies of these defects during the time series on HF-dipped specimens confirm our impression, from conventional TEM images, that the defects reach nearly their final size by first glance, i.e. on time scales short compared to an hour.

Hence the formation of the defects seems, under these conditions, to be limited by rate of nucleation and not by rate of growth. The initial rate of nucleation, in turn, may be limited by the surface concentration of a molecular species available through exposure to air (like oxygen). Time-lapse series, and video tapes, over shorter time intervals should allow a look at the growth process itself. Given the apparent insensitivity of the process to electron examination, such series may also allow lattice-scale ”pre-nucleation” imaging of sites at which defects are destined to develop at a later time.

## IV Discussion

The classic empirical test for artifacts of TEM specimen preparation is simple: Thin the specimen by two physically different techniques, e.g. by both Ar ion-milling and by chemical etching. Only defects that are not a result of specimen preparation are likely to be common in both cases. This test was the inspiration for work on etched specimens, after we began characterizing more carefully the defects in Ar ion-milled silicon mentioned above. Even though the literature Bangert et al. (1986) argued against Argon bubbles as a possible source, given our high incidence angles and relatively large defect sizes, we wanted experimental confirmation.

The defects pass the classical test, in that they are ubiquitous in etched and ion-milled surfaces of many orientations and vintage (some stored in air for $`>2`$ decades). Work here, however, shows that they do form after specimen preparation. In that sense, literature studies of bulk defects have appropriately ignored them. The presence of comparable defect number densities, sizes, and in the case of ion milled and HF-dipped specimens comparable formation dynamics, after physically diverse thinning processes thus argues that they result from the interaction between fresh silicon surfaces and air or the microscope vacuum, independent of the way in which the surfaces are created.

Observed parameters are as follows: (i) Final defect number densities, after extended air exposure at standard temperature and pressure are $`10^{10}`$ defects/$`cm^2`$. (ii) Initial e-folding times for nucleation, independent of air exposure, are in the 10 to 30 hour range. (iii) Final size of defects is $`10nm`$, sometimes trailing to smaller and less visible sizes. (iv) Time elapsed between nucleation, and growth to full size, is much less than an hour.

Why these values? Note that $`10^{10}`$ defects/$`cm^2`$ corresponds to an average half-distance between defects of around 50 nm. This is comparable to the distance for strain field relaxation in silicon Ashby and Brown (1963b). The defects might thus support a process of silicon surface “hardening” on air exposure, in which a compressional strain field (still mild compared to that of oxygen precipitates in a wafer interior) is built up around an array of defects due to oxidation. Oxidation of silicon surfaces occurs at room temperature by indiffusion that can leave atomic steps on the surface statistically intact. Hence significant expansion likely takes place at the buried oxide/silicon interface. The resulting strain field, much like the reaction “skin” on a pot of soup allowed to sit, could in turn limit further defect formation and defect size. One consequence of this mechanism would be an expected decrease in size of intrusions nearby one another, something not demonstated so far.

The presence of such subsurface defects will have consequences. Even buried beneath the native oxide, they will scatter light diffusely. Harada et al (Harada et al. (2000)) report SPM observation of hillocks on (100) Si that assist early stage oxidation, with lateral sizes and number densities comparable to the defects reported here. Silicon’s volume increase on oxidation may thus result in associated surface hillocks. This is supported so far by preliminary work in our lab at creating such defects on extremely flat (as evidenced by 0.13 nm steps after native oxidation) epitaxial silicon. We now think that previously reported crystalline defects in TEM specimens of “bulk” silicon (Fig. 5) with comparable number densities and a $`2\%`$ lattice misfit Fraundorf and Fraundorf (1989) may also have formed at specimen surfaces after thinning. Recent HREM work on similarities between the above crystalline defects and $`Cu_3Si`$ colony defects Solberg (1978) in bulk silicon, and the similarity of intrusions reported here to S-pit “intrusions” associated with nickel contamination Keefe and Craven (1983) in Si, suggest that heterogeneous nucleation may play a role in determining the number density of these defects as well.

###### Acknowledgements.

Thanks to Lu Fei, Jeff Libbert, Lucio Mulestagno, and Blake Rowe at MEMC Electronic Materials for insight and diverse specimens, and to MEMC, Monsanto, and Boeing for regional facility support.


text:
# Large Field Cutoffs Make Perturbative Series Converge

## 1 INTRODUCTION

It is intuitively clear that for Euclidean scalar field theory with quartic interactions, the suppression $`\mathrm{e}^{a^D\lambda {\scriptscriptstyle \varphi _x^4}}`$ makes the large field configurations unimportant. This general idea has been tested explicitly by introducing sharp field cutoffs in models which can be solved numerically. A first example is the spectrum of the anharmonic oscillator which can be calculated very accurately  by using Sturm-Liouville theorem and requiring the wave function to vanish at some large value $`\varphi _{max}`$ rather than at infinity. A second example is the calculation  of the zero-momentum correlation functions of Dyson’s hierarchical model. This calculations requires the evaluation of the Fourier transform of the local measure and a sharp field cutoff can then be introduced at the first iteration, leaving the rest unchanged. In both examples, if the field cutoff is taken large enough the errors due to the cutoff can be made exponentially small.

In addition to being a natural procedure in numerical calculations, a large field cutoff cures the lack of convergence of the perturbative series. It removes the instabilities appearing at negative $`\lambda `$. From a mathematical point of view, $`\mathrm{e}^{\lambda \varphi ^4}`$ has a Taylor expansion which is uniformly convergent over the disk $`|\varphi |\varphi _{max}`$ and one can then interchange the sum and the integral. This statement has been checked numerically in Ref.  for the two cases mentioned above. It was also shown that the modifications to the Feynman rules due to the field cutoff could be calculated accurately by using semi-classical methods. In addition, the errors made at a given order, as a function of $`\lambda `$ and the field cutoff, can be estimated without knowing the numerical answer. At fixed $`\lambda `$, this allows an optimal choice of the field cutoff. Beyond a certain value of $`\lambda `$, this procedure outperforms Padé approximants and the Padé-Borel method. This is illustrated in Fig. 3 and discussed in Ref. . In the following, we first explain the general ideas with a simple example and then present some aspects not discussed in .

## 2 A SIMPLE EXAMPLE

In order to understand the origin of the divergence and how to remedy it, we first consider the simple integral

$$Z(\lambda )=_{\mathrm{}}^+\mathrm{}𝑑\varphi \mathrm{e}^{(1/2)\varphi ^2\lambda \varphi ^4}.$$
(1)
If we expand $`\mathrm{e}^{\lambda \varphi ^4}`$, the integrand for the order $`p`$ contribution is $`\mathrm{e}^{(1/2)\varphi ^2}\varphi ^{4p}/p!`$ and has its maximum when $`\varphi ^2=4p`$. On the other hand, the truncation of $`\mathrm{e}^{\lambda \varphi ^4}`$ at order $`p`$ is accurate provided that $`\lambda \varphi ^4p`$. Requiring that the peak of the integrand for the $`p`$-th order term is within the range of values of $`\varphi `$ for which the $`p`$-th order truncation provides an accurate approximation, yields the condition $`\lambda (16p)^1`$. One sees that the range of validity for $`\lambda `$ shrinks as one increases the order. We can avoid this problem by restricting the range of integration in Eq. (1) to $`|\varphi |\varphi _{max}`$. As the order increases, the peak of the integrand moves across $`\varphi _{max}`$ and the contribution is suppressed. Similar conclusions were reached in Ref.  using Lebesgue’s dominated convergence.

The coefficients of the modified series satisfy the bound $`|a_p|<\sqrt{2\pi }\varphi _{max}^{4p}/p!`$ and the modified series defines an entire function. However, we are now constructing a perturbative series for a problem which is slightly different than the original one. This procedure is justified from the fact that we have an exponential control on the error $`\delta Z`$ due to the restricted range of integration:

$$\delta Z<2\mathrm{e}^{\lambda \varphi _{max}^4}_{\varphi _{max}}^{\mathrm{}}𝑑\varphi \mathrm{e}^{(1/2)\varphi ^2}.$$
(2)
## 3 SEMI-CLASSICAL ESTIMATES

Approximate bounds of the form of Eq. (2) for lattice models or their continuum limit can be obtained by semi-classical methods. The general idea is that configurations with large field values are usually configurations of large action and they can be described by classical solutions with small fluctuations. A detailed calculation has been performed in Ref.  in the case of the anharmonic oscillator. We used a dilute-gas approximation for configurations with one “lump” of large values to estimate the effect of the field cutoff on the ground state. In the continuum limit, at imaginary time and at $`\lambda =0`$, the relevant classical solutions are $`\varphi _{max}\mathrm{e}^{|\tau \tau _0|}`$ (in $`\mathrm{}=m=\omega =1`$ units). Such solutions can be observed in MC simulations for the harmonic oscillator. We first checked that proper thermalization occurred by comparing the distribution of the values of the action with a simple analytical result for quadratic actions as shown in Fig. 1. A typical configuration with large field values is shown in Fig. 2 together with the classical solution.

Adapting standard semi-classical arguments, we obtained the zero-th order correction to the ground state:

$$\delta E_0^{(0)}4\pi ^{1/2}\varphi _{max}^2_{\varphi _{max}}^+\mathrm{}𝑑\varphi \mathrm{e}^{\varphi ^2}.$$
(3)
The effects of a non-zero $`\lambda `$ are obtained by replacing $`\varphi ^4`$ by classical solution at $`\lambda =0`$. One obtains the approximate error at order $`n`$:

$$|\delta E_o(\lambda )|\delta E_o^{(o)}\mathrm{e}^{(1/2)\lambda \varphi _{max}^4}+|a_{n+1}|\lambda ^{n+1}.$$
(4)
Both estimates are in very good agreement  with numerical results provided that $`\varphi _{max}>2`$.

The error due the field cutoff decreases when $`\lambda `$ increases, while the error due to the truncation of the perturbative series at a finite order decreases when $`\lambda `$ decreases. One thus reaches a compromise at intermediate values of $`\lambda `$ where the total error is minimized. This is illustrated in Fig. 3. By increasing the field cutoff, the optimal value of $`\lambda `$ decreases. Using the approximate error formula, one can thus at the same time choose an optimal field cutoff and estimate the error.

## 4 OTHER MODELS

The generality of the basic principle invoked above (uniform convergence of the exponential on a compact neighborhood of the origin) implies that it can be used in many situations. In particular, for models where the Borel sums have singularities on the positive real axis. A simple example is the integral

$$_{\mathrm{}}^+\mathrm{}𝑑\varphi \mathrm{e}^{(1/2)\varphi ^2+((1+a)/3a)\sqrt{\lambda }\varphi ^3(1/4a)\lambda \varphi ^4}.$$
(5)
Numerical results for $`a=3/4`$ confirm that all the coefficients of the series are positive and that the Padé approximants of the series or of its Borel sums have all their poles on the positive real axis. The series defined with cutoffs in $`\varphi `$ give results which are significantly better than regular perturbation theory when $`\lambda >0.1`$. This is illustrated in Fig. 4. Complementary discussions can be found in Refs. .

In lattice gauge theory, e.g. $`SU(2)`$ in 4 dimensions, $`U_{x,\mu }=\mathrm{e}^{iga𝐀_\mu .\tau }`$ with $`𝐀_\mu `$ contained in a sphere of radius $`\frac{\pi }{ga}`$ for each $`\mu `$ . In the literature on lattice perturbation theory (with the exception of van Baal), one usually replaces $`𝑑g_\mu `$ by $`_{\mathrm{}}^+\mathrm{}𝑑A_\mu ^i`$ since in the continuum limit the range becomes infinite. From our point of view, the lattice spacing $`a`$ not only regulates the UV divergences but also the large order behavior of perturbation theory. We plan to treat this problem by following a path similar to scalar field theory but with different approximations to treat the massless quadratic theory with a field cutoff.