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# 1 Introduction

## 1 Introduction

Progress in nanotechnology in last decades have given rise to the possibility to manipulate with nanometer-size objects . The principal schemes of nanometer-size machines (nanomachines) where the controlled motion can be realized are considered . Thus, the search of nanoobjects that can be used as movable elements of nanomachines is a very actual challenge for development of nanomechanics. The low frictional relative motion of carbon nanotube walls  and unique elastic properties  of these walls allows to be considered as promising candidates for such movable elements. A set of nanomachines based on relative sliding of walls along nanotube axis or their relative rotation is proposed: a constant-force nanospring , nanobearings  and nanogears  driven by laser electric fields; a mechanical nanoswitch  operated by electrostatic forces; a gigahertz oscillator .

All these nanomachines correspond to the case where the corrugation of the interwall interaction energy has little or no effect on relative motion of nanotube walls. However, all of carbon nanotube walls have the helical symmetry and this gives the possibility for neighbouring walls of nanotube to be bolt-and-nut pair. The present work is devoted to principally new type of nanomachines where the relative motion of nanotube walls occurs along helical ”thread” lines. The possibility of controling this motion by the potential relief of the interwall interaction energy is considered. A theory for dynamics of relative motion of nanotube walls is developed. Possible types of these nanomachines are discussed. Two operation modes for these nanomachines are analyzed: Fokker-Planck operation mode, where a relative motion of walls occurs as diffusion with drift under the action of external forces and the accelerating operation mode, where the relative motion of walls is controlled by external forces. The values of the controlling forces corresponding to these modes are estimated.

## 2 Potential relief of the interwall interaction energy.

By potential relief we mean the dependence of the interwall interaction energy $`U`$ of two neighbouring nanotube walls on the coordinates describing the relative position of the wall. Such coordinates are the angle $`\varphi `$ of relative rotation of the wall about the nanotube axis and the length $`z`$ of relative displacement of the wall along it. It is convenient to visualize the potential relief as a map plotted on a cylindrical surface. In the general case a nanotube wall has a helical symmetry (see, for example, ). Therefore, the double-wall nanotubes with the potential relief having valleys directed along the helical line analogeously to a thread of bolt were found . Here we study the properties of nanotubes having the potential relief of the interwall interaction energy that allows them to be a bolt-and-nut pair. We have restricted ourselves to the case of double-wall carbon nanotubes. Such nanotubes were produced as by the standard method of synthesis in arc discharge  (see also review  devoted to the problems of growth of different carbon nanostructures) as recently from the pea-pod nanotubes by electron irradiation  or by heating .

The structure of nanotube wall is determined by the pair of integers $`(n,m)`$ corresponded to a lattice vector $`𝐜=n𝐚_1+m𝐚_2`$ on the graphene plane used to perform mapping, where $`𝐚_1`$ and $`𝐚_2`$ are the unit vectors of the graphene sheet  (see Fig 1). The wall radius $`R`$ is defined as

$$R=\frac{𝐜}{2\pi }=\frac{a_0\sqrt{(n^2+mn+m^2)}}{2\pi },$$
(1)
where $`a_0`$ is the length of graphite lattice vector. The length of the wall unit vector $`𝐝`$ is given by the relation

$$𝐝=\frac{3a_0\sqrt{n^2+mn+m^2}}{GCD(2n+m,2m+n)},$$
(2)
where $`GCD(q,s)`$ is the greatest common divisor of integers $`q`$ and $`s`$. The number of graphite unit cell $`N_c`$ in a unit cell of a wall is

$$N_c=\frac{2(n^2+mn+m^2)}{GCD(2n+m,2m+n)},$$
(3)
The walls of a double-wall nanotube are commensurate if the ratio $`d_1/d_2`$ of wall unit cell lengths is a rational fraction and incommensurate otherwise. The chiral angle $`\theta `$ of wall is defined as the angle between between vectors $`𝐜`$ and $`𝐚_1`$. This angle equals to

$$\theta =\mathrm{arccos}\frac{2n+m}{\sqrt{n^2+m^2+mn}}$$
(4)
Several works were devoted to study of the interwall interaction energy of double-wall carbon nanotubes \[12,19-22\] and double-shell carbon nanoparticles . The barriers to the relative rotation of the walls about the nanotube axis and to sliding along it were calculated for the (5,5)@(10,10) , (7,7)@(12,12)  and (12,12)@(17,17)  nanotubes. The dependencies of barriers to the relative sliding along the nanotube axis on number of atoms in the nanotube are studied for several commensurate and imcommensurate double-wall nanotubes . The maps of potential relief of the interwall interaction energy as function of the relative displacement of the wall along the nanotube axis and angle of the relative rotation of the wall were considered by Dresselhaus et. al. for a set of double-wall nanotubes . They found several types of the potential relief including the type where the valleys form helical lines analogeous to a ”thread” of bolt. However, the barriers to the relative motion of walls along the helical thread line and for jumps on neighbouring helical lines were not calculated until now.

Here, the structure of walls is constructed by folding of graphene sheet with the bond length equals to 1.42 Å (the bond length of many-wall nanotubes coincides with the bond length of graphite within the accuracy of the neutron diffraction measurements 0.01 Å ). The interwall interaction is adopted here to be 6-12 Lenard-Jones potential $`U=4ϵ((\sigma /r)^{12}(\sigma /r)^6)`$ with parameters $`ϵ=2.968`$ meV and $`\sigma =3.407`$ Å. These parameters of the potential were fitted to the interlayer distance and modulus of elasticity of graphite and used to study the ground state and phase transition in solid C60  and recently by Dresselhaus et. al. in study of the potential relief of double-wall nanotubes . The upper cutoff distance of the potential $`10\sigma `$ is used. This cutoff distance defines the accuracy of barriers to the wall relative rotation and sliding within 0.001 meV per atom without visible discontinuities of potential relief. The length of outer wall $`H`$ corresponds to an integer number of lattice constants of this wall, namely, 1–10, 1–11, and 1–30 lattice constants for the (6,4)@(16,4), (8,2)@(12,8), and (8,2)@(17,2) nanotubes, respectively. The length of the inner wall is chosen so that all pairs of atoms with interatomic distances within the cutoff distance are taken into consideration. The walls are considered to be rigid. Account of the deformation of walls is not essential for the shape of the potential relief both for double-wall carbon nanotubes  and nanoparticles . The barriers to the relative wall rotation and sliding for the (5,5)@(10,10) nanotube calculated here for walls with unannealed structure coincide within 20 % with results of Dresselhaus et. al. (used annealed wall structure) .

We have studied the potential relief for the (6,4)@(16,4), (8,2)@(12,8), and (8,2)@(17,2) nanotubes, corresponding to the case of the potential relief with the helical lines of ”thread” . For the long inner wall only hexagons that are far from the wall edge take part in the walls interaction. Since such hexagons of the network are equivalent, than the same positions of the short outer wall relative to any hexagon of the long inner wall are also equivalent. To the contrary, the hexagons of the short outer wall are not equivalent due to the different distances to the wall edge. For this reason, the short outer wall can be considered as one large molecule ”adsorbed” on the surface of the inner wall. Consequently, the potential relief reproduces only the structure of the long inner wall. Thus we have plotted the potential relief for the (6,4)@(16,4) nanotube and the structure of the inner wall network on the same figure (see Fig. 2). Evidently that the minima of potential relief form the lattice that correlates with the lattice of the inner wall network. Such correlation is observed for all considered nanotubes. Two types of the potential relief minima lattices are found. The type I, shown in Fig. 3a, corresponds to the rectangular lattice of minima. Such a relief have the (6,4)@(16,4) (see Fig. 2) and (8,2)@(12,8) nanotubes. The type II of potential relief, shown in Fig. 3b, corresponds to the oblique lattice of minima with the lattice vectors having the equal lengths and angle between lattice vectors equals to 60o. Such a relief has (8,2)@(17,2) nanotube. Let us convert the angle coordinate to the length $`\varphi =L/R_1`$, where $`L`$ represents the length of projection of any wall atom path along the wall surface on the wall circumference, $`R_1`$ is the inner wall radius. In this coordinate system the lattice vectors have the lengths $`b_1=a_0/2`$ and $`b_2=\sqrt{3}a_0/2`$ for the type I of the potential relief and $`b_1=b_2=a_0`$ for the type II of the potential relief. For both types of the potential relief the angle $`\chi `$ between the thread line and the wall circumference equals to the chirality angle $`\theta `$ of the inner wall.

The barriers $`U_1`$ and $`U_2`$ between neighbouring minima in the directions along the lattice vectors $`𝐛_1`$ and $`𝐛_2`$ are different. The threadlike pattern of the potential relief arise due to the essential difference between barriers $`U_1`$ for relative motion of walls along the thread line and $`U_2`$ for transition of the system to neighbouring thread line ($`U_1U_2`$). The nanotubes considered are incommensurate. Therefore the threadlike pattern of the potential relief change with changing of outer wall length. The barriers to any kind of relative motion of incommensurate walls fluctuate near their average value analogeously to the sum of functions $`\mathrm{cos}l`$, where $`l`$ is an integer . That is the barriers for the long nanotubes are the same order of magnitude as the analogeous barriers for the nanotubes with the outer wall length to be equal to few unit cell lengths. The dependencies of barriers $`U_1`$ and $`U_2`$ on the outer wall length are shown in Fig. 4 and Fig. 5, respectively. One can see that the barriers change by order of magnitude for all nanotubes considered, while the outer wall length changes by only few nanometers. Note that these dependencies for both barriers, at least for two of three considered nanotubes, are quasiperiodic functions.

As was discussed above the quantity that characterize the possibility for double-wall nanotube to have threadlike pattern of potential relief is not barrier itself but rather ratio $`\gamma =U_2/U_1`$ of barriers to the motion across the thread line and along it, respectively. It is naturally to call this ratio as relative thread depth. The dependence of relative thread depth on outer wall length is shown in Fig. 6. If average periods of mentioned quasiperiodic functions are close and oscillations of functions are in phase for both barriers then the relative thread depth can be large for essential changes of outer wall length. The example of such a possibility is (8,2)@(12,8) nanotube. In this case fabrication of double-wall nanotube with given relative thread depth can be possible. If average periods of mentioned quasiperiodic functions are not close or oscillations of function are not in phase then changes in relative thread depth under changes of outer wall length can be of orders of magnitude. The examples of such a possibility are (6,4)@(16,4) and (8,2)@(17,2) nanotubes. Moreover the relative thread depth for (6,4)@(16,4) nanotube is less than 1 at some lengths of outer wall. This means disappearance of threadlike relief or possible appearance of threadlike relief with different parameters.

\***********************8

Thus our calculations show that both for relative motion of walls along the thread line and for transition of the system to neighbouring thread line, respectively, barriers change by order of magnitude for all nanotubes considered as the outer wall length changes by only few nanometers. Therefore it is difficult to fabricate the double-wall nanotube with incommensurate walls but with controlled values of barriers $`U_1`$ and $`U_2`$. Thus nanotubes with incommensurate walls are too hard to use in nanomachines based on relative motion of walls where the precise control of relative position of walls is necessary. However such nanotubes can be used in nanomachines based on fast relative motion of walls where only the presence of ”threadlike” potential relief with high value of relative thread depth $`\gamma `$ is necessary.

The barriers to any kind of relative motion of commensurate walls with lengths corresponding to integer number of nanotube elementary cells are given by relation $`U_a=U_uN_u`$, where $`U_u`$ is the barrier per unit cell of the nanotube, $`N_u`$ is a number of unit cells in the nanotube (the interaction with atoms on the edge of wall is disregarded here). Thus the barrier $`U_a`$ for sufficiently long nanotube is proportional to its length and can be possible to obtain the given value of barrier by choice of nanotube length. The analysis show that for some two-wall nanotubes with integer number of elementary cells the barriers can be extremely small in comparison with total interwall interaction energy. The reason the fact is following. The potential field produced by each wall can be expanded in the basis of harmonics invariant under symmetry group of the wall . Only harmonics with symmetry compatible with both walls can contribute in the interwall interaction potential relief $`U(\varphi ,z)`$. As was shown on example of nonchiral wall (12,12) the amplitudes of these harmonics sharply decrease and rapidly becomes negligible. For example, in (7,7)@(12,12) nanotube only 24-th harmonic of expansion of potential field produced by wall (7,7) can contribute in the angle dependence of the interwall interaction energy. Therefore it was found that barrier for relative wall rotation for this nanotube is less than calculation accuracy . The analogous results one can expect for the majority of nanotubes with chiral commensurate walls.

To systemize the search of nanotubes with commensurate walls and threadlike potential relief the notion of equivalence class of walls can be introduced (see details in ). An equivalence class is the set of all walls with chirality indexes $`(kf,kg)`$, where $`k`$ is integer, $`f`$ and $`g`$ are coprime natural numbers, $`k`$ is called diameter index and pair $`(f,g)`$ is called chirality indexes of the class. If the walls from different equivalence classes $`(f_1,g_1)`$ and $`(f_2,g_2)`$ are commensurate then the interwall distance for the nanotube $`(k_1f_1,k_1g_1)\mathrm{@}(k_2f_2,k_2g_2)`$ composed of these walls is given by the formula

$$\mathrm{\Delta }R=\frac{a_0}{2\pi }\sqrt{f_2^2+f_2g_2+g_2^2}(k_2k_1\frac{d_1}{d_2}),$$
(5)
Such a pair of equivalence classes generates double-wall nanotubes families with the geometrical parameters that are the same for all nanotubes of each family: the interwall distance, unit cell length of nanotube and difference of chirality angles of walls.

## 3 Dynamics of relative motion of walls.

Let us study now the nanomechanical problem, dynamics of relative motion of double-wall nanotube interacting walls under the action of external forces. The wall interaction potential is denoted as $`U(\varphi ,z)`$, where $`\varphi `$ is the angle of wall relative rotation about nanotube axis and $`z`$ is the wall relative displacement along nanotube axis. One wall is treated as fixed and the motion of second wall relative to the one is examined. We consider the case where external force causes the relative motion of walls but does not cause their deformation. In this case forces $`𝐅^a`$ that acts on each atom of movable wall have equal magnitudes. This forces can be divided into two components $`𝐅^a=𝐅_z^a+𝐅_L^a`$ where components $`𝐅_z^a`$ and $`𝐅_L^a`$ are directed along the nanotube axis (first type forces) and along the tangent to nanotube circumference (second type forces), respectively. The forces of considered type can have, for example, electrostatic nature  or can be applied by the nanomanipulator  or by laser electric fields .

The analysis shows that for case considered resultant force $`𝐅_r`$ corresponding to components $`𝐅_L^a`$ can be majorize as

$$\left|𝐅_r\right|\frac{F_L^aN_c}{\pi p},$$
(6)
where $`N_c`$ is number of graphite unit cell in a unit cell of one-dimensional crystal corresponding to the movable wall, $`p`$ is the number of complete revolutions of helical line determined by the wall symmetry  per unit cell of the wall. Thus for sufficiently long wall the contribution of tangential components $`𝐅_L^a`$ in resultant force acting on movable wall center of mass can be disregarded. Therefore tangential components $`𝐅_L^a`$ cause only rotation of wall and wall center of mass moves only along nanotube axis. On using once again the transformation $`\varphi =L/R_1`$ it is easily to show that equations of motion of center of mass and rotation for movable wall are equivalent to one vector equation

$$M\ddot{𝐫}=\frac{dU(𝐫)}{d𝐫}+𝐅$$
(7)
where $`M`$ is the movable wall mass, $`𝐫`$ is vector with components $`z`$ and $`L`$ and $`𝐅=(N_aF_z^a,N_aF_L^a)`$, $`N_a`$ is number of atoms in the movable wall.

Thus the motion of one wall of double-wall carbon nanotube relative to fixed wall in the absence of external forces or under the action of external forces satisfying the conditions described above is equivalent to two-dimensional motion of particle with mass $`M`$ in the potential field $`U(𝐫)`$ and under the action of external force $`𝐅`$.

Now we shall obtain Fokker-Planck equation describing relative diffusive motion of carbon nanotube walls and their drift under the action of force $`𝐅`$. We consider the case corresponding to the simulations performed. Firstly let the length of movable wall is considerably less than length of fixed wall and movable wall is placed far from fixed wall edges so that interaction of movable wall with atoms at the edge of fixed wall has negligible effect on the potential relief. Thus we leave aside the case where relative motion of walls is telescopic with the extension of outer wall outside inner one. In last case contact area of walls and, consequently, corresponding surface energy substantially depend on $`z`$, and, consequently, the minima of potential relief can disappear. Secondly, let the minima $`U_{min}`$ of potential relief $`U(𝐫)`$ form the lattice with lattice vectors $`𝐛_1`$ and $`𝐛_2`$ as it is shown in Fig. 2. The relative motion of walls can be diffusion with drift only in the case $`kTU_1,U_2`$, where $`U_1`$ and $`U_2`$ are the barriers between minima $`U_{min}`$ for motion along lattice vectors $`𝐛_1`$ and $`𝐛_2`$, respectively. We restrict ourselves by the case of $`U_1U_2`$, that is the case of one-dimensional diffusion in direction along lattice vector $`𝐛_1`$. In this case, if the direction of $`𝐛_1`$ coincides with the direction of vertical z-axis or horizontal $`\varphi `$-axis, the considered relative motion of walls is relative sliding or rotation, respectively. Otherwise this motion is analogeous to the relative motion of bolt-and-nut pair.

Let us consider the ensemble of ”particles” with the motion described by equation (7), where potential $`U(𝐫)`$ and force $`𝐅`$ have all properties described above. The number of particles $`dN`$ passing during the time $`dt`$ through normal to diffusion direction segment $`d\xi `$ is given by

$$dN=dN_1dN_2=\frac{1}{2}(n_1u_1n_2u_2)d\xi dt,$$
(8)
where $`dN_1`$ and $`dN_2`$ are numbers of particles passing in opposite directions $`𝐛_1`$ and $`𝐛_1`$ between neighbouring minima $`U_{min}`$ separated by segment $`d\xi `$; $`n_1`$ and $`n_2`$ are concentrations of particles at some distances $`\lambda `$ from segment $`d\xi `$ corresponding to particles moving in directions $`𝐛_1`$ and $`𝐛_1`$; $`\lambda `$ is the collision mean free path of particles before passing through segment $`d\xi `$; $`u_1`$ and $`u_2`$ are average velocities of particle displacement in directions $`𝐛_1`$ and $`𝐛_1`$, respectively. These velocities are given by

$$u_1=\frac{\delta }{\tau _1},u_2=\frac{\delta }{\tau _2}$$
(9)
where $`\delta `$ is the distance between neighbouring minima in the motion direction, $`\tau _1`$ and $`\tau _2`$ are average times of displacement between two neighbouring minima for motion in directions $`𝐛_1`$ and $`𝐛_1`$, respectively, $`\tau _1=1/w_1`$ and $`\tau _2=1/w_2`$, $`w_1`$ and $`w_2`$ are probabilities of corresponding displacements. The quantities $`w_1`$ and $`w_2`$ are not equal in result of force $`𝐅`$ action. Namely, the barriers $`U_1`$ between neighbouring minima change by the work $`W=F_x\delta /2`$, where $`F_x`$ is the projection of $`𝐅`$ on particle motion direction. This change is decrease if $`F_x`$ is directed along the particle motion and increase otherwise. The probabilities $`w_1`$ and $`w_2`$ are given approximately by Arrhenius formula

$$w_1=\mathrm{\Omega }\mathrm{exp}\left(\frac{U_1F_x\delta /2}{kT}\right),w_2=\mathrm{\Omega }\mathrm{exp}\left(\frac{U_1+F_x\delta /2}{kT}\right),$$
(10)
where $`\mathrm{\Omega }`$ is a frequency which has the same order of magnitude as oscillation frequency of the particle near the minimum.

The particle motion is diffusion if $`kTU_1,U_2`$ and drift (that is the time-average acceleration is zero) if $`F_x\delta /2U_1`$. To produce the Fokker-Planck equation the first term of exponent $`\mathrm{exp}(F_x\delta /2kT)`$ expansion must be used, therefore the condition $`F_x\delta /2kT`$ is also necessary.

Substituting (9)–(10) in (8), we get

$$dN=\frac{1}{2}\mathrm{\Omega }\delta \mathrm{exp}\left(\frac{U_1}{kT}\right)\left[(n_1n_2)+(n_1+n_2)\frac{F_x\delta /2}{kT}\right]d\xi dt$$
(11)
With the substitutions $`n_1+n_2n`$ and $`n_1n_2\delta n/x`$ equation (11) takes the form of Fokker-Planck equation:

$$\frac{n}{t}=D\frac{^2n}{x^2}+\frac{n}{x}BF_x$$
(12)
Here $`D`$ and $`B`$ are, respectively, diffusion coefficient and mobility of particles given by

$$D=\frac{1}{2}\mathrm{\Omega }\delta ^2\mathrm{exp}\left(\frac{U_1}{kT}\right)$$
(13)
$$B=\frac{\mathrm{\Omega }\delta ^2}{2kT}\mathrm{exp}\left(\frac{U_1}{kT}\right)$$
(14)
Note, that Einstein ratio $`D=kTB`$ is fulfilled.

The behaviour of one particle with fixed coordinates at $`t=0`$ is described by solution $`n_s(x,t)`$ of the equation (12) that satisfy two conditions: 1) at $`t=0`$ all the concentration is placed on a line normal to the diffusion direction and the concentration elsewhere on the plane is zero; 2) the total number of particles is equal to 1.

## 4 Discussion

We consider here two types of nanomachines based on relative motion of nanotube walls. Let us discuss firstly possible advantages of application of nanotubes with threadlike potential relief of the interwall interaction energy in nanomachines where the direction of forces applied on movable wall does not correspond to desirable kind of wall motion. In the case where the potential relief has negligible effect on relative motion of walls, the directions of forces applied on movable wall must correspond to direction of relative motion of walls. Namely, if the relative motion of walls is sliding along nanotube axis, as it take place in constant-force nanosprings , gigahertz oscillators , and mechanical nanoswitch , than the forces applied on movable wall are bound to be directed along nanotube axis (first type forces). If the relative motion of walls is relative rotation, as it take place in nanobearings  and nanogears  than the forces applied on movable wall must to be directed along the tangent to its circumference (second type forces).

However the presence of threadlike potential relief of the interwall interaction energy remove the restriction on directions of forces applied on movable wall. The analysis above shows that relative motion of walls along helical line of ”thread” is possible for both discussed types of external forces and any their superposition. Therefore the first type forces produce not only a relative sliding of walls along axis but also their relative rotation. Therefore a nanomachine based on wall motion can operate as a nanowhirligig. The proposed way to convert the forces directed along nanotube axis into relative rotation of walls can be used in nanobearings and nanogears. The second type forces producing a rotational moment gives rise not only a relative rotation but also a relative motion of walls along nanotube axis. This effect provides a possibility to construct a nanomachine based on carbon nanotube that is analogeous to old-desinged faucet where rotation of handle converts into forward motion of rod.

We propose here also principally new type of nanomachines that may be based on nanotubes with only threadlike potential relief of the interwall interaction energy. The using of alternating-sign force to operate the relative position of walls can produce a motion of walls that is analogeous to the motion of auger in a perforating drill. Such a perforating nanodrill can be used for modification of surface in nanometer size (see Fig. 7B).

Another new type of nanodevices which we propose here are based on relative motion of nanotube walls are electromechanical nanodevices. Two nanometer size systems with the conductivity which can be tuned within orders of magnitude by the rotation of a nanotube wall or its displacement along the axis were considered. The first one consists of two single-wall nanotubes and a fullerene between them  (see Fig. 7B), and the second one is an telescoping nanotube  (see Fig. 7C). The tuning can be controlled with the help of nanodevice based on relative motion of nanotube walls. As a result a variable nanoresistor can be constructed, where nanotube wall is both movable element and element of the electric circuit.

Another new type of nanodevices which we propose here based on relative motion of nanotube walls are electromechanical nanodevices. For example, the conductivity of system consisting of two carbon nanotubes and a fullerene between them  can be tuned within orders of magnitude by rotation of a one nanotube or its displacement along the axis. This tuning can be controlled with the help of nanodevice based on relative motion of nanotube walls. In result a variable nanoresistor can be constructed, where wall of nanotube is both movable element and element of electric circuit.

Let us discuss possible operation modes of nanomachines based on relative motion of nanotube walls along line of thread. As we have shown above, in the case, when conditions $`kTU_1,U_2`$ and $`F_x\delta /2kT`$ are fulfilled, the relative motion of carbon nanotube walls is described by Fokker-Planck equation (12). The operation mode of nanomachine based on such a motion is called here Fokker-Planck operation mode. This mode is worthwhile to use in nanomachine if average distance $`x_{dr}=BF_xt`$ passed by a wall along a helical line of ”thread” in result of drift is greater than average distance $`x_{dif}=\sqrt{2Dt}`$ passed by this wall in result of diffusion. This condition is fulfilled for displacements $`x_{dr}\delta `$, that is, e.g., for tens of relative jumps of wall along a helical thread line between minima of the interwall potential $`U(𝐫)`$. Such displacement along a helical line corresponds to less than one revolution of wall about the nanotube axis or displacement by nanometeres along this axis. Although Fokker-Planck operation mode does not allow the precise control of relative positions of walls, this mode can be used, for example, in perforating nanodrill for perforation of layers with thickness less than average displacement $`x_{dr}`$ of wall (that plays the role of auger) in result of drift.

For forces $`F_x\delta /2kT`$ the stochastic contribution in relative motion of walls can be neglected. In this case the relative motion of walls is accelerated and as it is discussed above equivalent to two-dimensional motion of one particle described by Eq. (7). The operation mode of nanomachine based on such a motion is called here the accelerating operation mode. In this mode the controlled relative displacement of walls along a helical line of ”thread” for distance that is less than $`\delta `$ is possible. This mode can be used, for example, in variable nanoresistor.

For intermediate forces $`F_x\delta /2kT`$ the next terms of exponent expansion can be used. Then Fokker-Planck equation (12) takes the analogeous form as for small forces

$$\frac{n}{t}=D^{}\frac{^2n}{x^2}+\frac{n}{x}B^{}F_x$$
(15)
where the diffusion coefficient $`D^{}`$ and the mobility $`B^{}`$ are expressed in terms of diffusion coefficient $`D`$ and mobility $`B`$, in the case of small forces, respectively.

$$D^{}=D\left(1+\frac{F_x^2\delta ^2}{8k^2T^2}\right)$$
(16)
$$B^{}=B\left(1+\frac{F_x^2\delta ^2}{24k^2T^2}\right)$$
(17)
Let us estimate the range of forces that can be used to control the relative motion of carbon nanotube walls in nanomachine operating in Fokker-Planck and in accelerating operation modes. Our estimations are made for nanotube (8,2)@(12,8). The ratio of barriers $`\gamma =U_1/U_2`$ of this nanotube conserves within the range 25-40 for all considered lengths of outer wall. The conditions $`kTU_1,U_2`$ and $`F_x\delta /2kT`$ give the maximal force $`F_{FP}`$ corresponding to Fokker-Planck mode $`F_{FP}2U_1/\delta `$, where

$$\delta =\frac{a_0}{2}\sqrt{\left(\frac{R_2}{R_1}\right)^2\mathrm{cos}^2\chi +\mathrm{sin}^2\chi },$$
(18)
Here $`R_1`$ and $`R_2`$ are radii of inner and outer wall, respectively, $`\chi `$ is the angle between helical line of ”thread” and wall circumference.

For nanotube (8,2)@(12,8) we have: 1) value of $`\chi `$ equal to that of chiral angle $`\theta =10.89^o`$ and 2) magnitude of $`U_10.6`$ meV corresponding to outer wall length that equals to the length of unit cell of the wall. In result we get $`\delta =1.86`$ Å and $`F_{FP}10^{12}`$ N.

The using of too high force controlling relative motion of walls at accelerating mode can give rise twist-off. The twist-off can occur only if the projection $`F_y`$ of external controlling force on the direction normal to thread line will satisfy to the inequality

$$F_y>\frac{U(y)}{y}_y\frac{2U_2}{\delta _y}$$
(19)
where $`y`$ is wall relative displacement in the direction normal to thread line and $`\delta _y`$ is the distance between neighbouring lines of ”thread”

$$\delta _y=\frac{\sqrt{3}a_0}{2}\sqrt{\left(\frac{R_2}{R_1}\right)^2\mathrm{cos}^2\chi +\mathrm{sin}^2\chi }$$
(20)
For controlling forces greater than $`F_{ac}=2U_2/\delta _y`$ the relative motion of walls in the direction normal to thread line must be taken into account. For controlling forces less than $`F_{ac}`$ it is sufficiently to consider the relative motion of walls only along the thread line. For nanotube (8,2)@(12,8) on substituting in Eq. (19) $`\delta _y=2.23`$ Å, $`U_2=20`$ meV and magnitude of $`\chi `$ equal to chiral angle $`\theta `$ we get $`F_{ac}310^{11}`$ N.

## Acknowledgements

Yu.E.L. is grateful to S.V. Iordanskii and A.Ya. Vul for useful discussions. This work was supported by grants of Russian Foundation of Basic Researches and Ministry of Sciences.


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# Wetting effect and morphological stability in growth of short-period strained multilayers

Present address: \]School of Computational Science and Information Technology, Florida State University, Tallahassee, Florida 32306-4120 Permanent address: \]Department of Physics of Complex Systems, Weizmann Institute of Science, Rehovot 76100, Israel

(Submitted to Appl. Phys. Lett. 24 January 2003; accepted 1 May 2003)

## Abstract

We explore the morphological stability during the growth of strained multilayer structures in a dynamical model which describes the coupling of elastic fields, wetting effect, and deposition process. We quantitatively show the significant influence of the wetting effect on the stability properties, in particular for short-period multilayers. Our results are qualitatively similar to recent experimental observations in AlAs/InAs/InP(001) system. We also give predictions for strain-balanced multilayers.

Strained periodic multilayer films composed of different material layers have attracted much attention since such material structures can have tunable electronic properties. Among the actively investigated systems is the multilayer with alternating tensile/compressive layers coherently grown on a substrate, resulting in a modulated structure like short-period superlattice \[e.g., GaAs/InAs cheng92  or AlAs/InAs mirecki97 ; norman00 ; norman02  on InP(001)\] or a multiple quantum well \[e.g., GaInP/InAsP on InP(001)\] ponchet94 . Generally morphological instability occurs in such coherent lattice-mismatch multilayer structures, driven by a gradual release of misfit-generated stresses when dislocations are absent. Consequently, undulations are observed in the strained layers, instead of ideally flat interfaces. This stress-driven morphological instability can lead to lateral compositional modulations in vertical short-period superlattices, cheng92 ; mirecki97 ; norman00 ; norman02  as a result of layer thickness modulations (caused by interface rippling) and different material components in adjacent layers. ponchet94 ; norman00  The spontaneous formation of these lateral modulations is also a promising way to self-organize fabrication of low-dimensional quantum heterostructures, especially quantum wires. cheng92 ; mirecki97 ; norman00

Although understanding of the detailed growth mechanism in multilayer structures is important and of much interest for both fundamental studies and device applications, it is still far from complete due to the complexity of the system. This complexity arises from the coupling of strain fields in different layers, and the nonequilibrium nature of the growing film for which material deposition rates play an important role in the pattern formation. Previous theoretical analyses use some approximations to determine the elastic fields, treating each buried island tersoff96  or nonplanar interface shilkrot00  of the multilayer as a misfitting inclusion in a semi-infinite homogeneous medium. Recently, a general method has been developed to directly calculate the elastic state of the multilayer system. huang02

Wetting effects have been considered in the context of single-layer strained film growth, tersoff91 ; kandel00  but not for multilayers. In this letter, we attempt to remedy this. The wetting effect arises from the change of material properties across interlayer interfaces within the system, and is especially important for thin composite layers. Here, we incorporate the wetting effect (arising from nonlinear elastic contributions kandel00 ) in the early morphological evolution of growing multilayer films. We focus on the stability properties of the system and on comparison with recent experiments.

We consider a three-dimensional coherent multilayer structure with $`k`$ stacking layers deposited on a semi-infinite substrate. In a general case, each composite layer $`i`$ ($`1i<k`$) could consist of a material different from all the other layers and substrate, with average thickness $`l_i`$ and height profile $`z=h_i(x,y)=_{j=1}^il_j+_𝐪\widehat{h}_i(𝐪)\mathrm{exp}(iq_xx+iq_yy)`$. The film/substrate interface is described by $`\widehat{h}_0(𝐪)`$, and the top strained layer $`k`$ by a surface morphological perturbation $`\widehat{h}_k(𝐪,t)`$ and by an average thickness $`l_k=v_kt`$ where $`v_k`$ is the deposition rate.

The basic state of the system is chosen to be a uniform film of flat growing surface and planar underlying interfaces, with all strains zero except for $`\overline{u}_{zz,i}=\overline{u}_i=ϵ_i(1+\nu _i)/(1\nu _i)`$ due to Poisson relaxation in the $`z`$ direction. $`ϵ_i`$ and $`\nu _i`$ are the misfit and Poisson ratio of layer $`i`$, respectively. The elastic free energy of the multilayer is written as $`_{\mathrm{el}}=_{\mathrm{}}^{h_0}d^3r_0+_{i=1}^k_{h_{i1}}^{h_i}d^3r_i`$, where the elastic energy density for each layer $`i`$ can be generally expressed as $`_i=\overline{}_i+\delta _i`$. Here $`\overline{}_i`$ is the energy density of the basic state and $`\delta _i`$ is the change in energy density due to a perturbation. Each of the two terms includes a linear contribution, obtained from linear elasticity, and a nonlinear contribution. The latter is often ignored, but is crucial for the wetting effect. kandel00  It leads to the dependence of $`\overline{}_i`$ on layer thickness $`h_i(x,y)h_{i1}(x,y)`$. This dependence is attributed to the coupling between the elastic relaxation of layer $`i`$ and that of the underlying layer or substrate $`i1`$. It was shown kandel00  that the thickness dependence of $`\overline{}_i`$ enhances the wetting of the substrate by the film in the case of a single layer, and consequently stabilizes the flat surface.

For the energy density of the perturbed state, $`\delta _i`$, we only keep the linear elasticity contribution $`\delta _i^{\mathrm{lin}}=\overline{\sigma }_{\alpha \beta ,i}\delta u_{\alpha \beta ,i}+\lambda _{\alpha \beta \xi \rho }\delta u_{\alpha \beta ,i}\delta u_{\xi \rho ,i}/2`$ (with $`\sigma _{\alpha \beta ,i}`$ the stress tensor and $`\lambda _{\alpha \beta \xi \rho }`$ the elastic modulus tensor), since the nonlinear contribution is of higher order in the perturbed strains $`\delta u_{\alpha \beta ,i}`$. Thus, we have $`_i=\overline{}_i+\delta _i^{\mathrm{lin}}`$. Using the results of Ref. huang02,  for the first-order surface elastic energy density, $`\delta \widehat{}_k^{\mathrm{lin}}`$, we obtain the first-order evolution equation for $`\widehat{h}_k(𝐪,t)`$:

$`\widehat{h}_k/t`$ $`=`$ $`\left\{\sigma _k\mathrm{\Gamma }_kq^2[d^2f_{\mathrm{el},k}^{(0)}/dh_k^2]_{h_k=\overline{h}_k(t)}\right\}\widehat{h}_k`$ (1)
$``$ $`\mathrm{\Gamma }_kE^{}ϵ_kq^3e^{qv_kt}\left[{\displaystyle \underset{j=1}{\overset{k1}{}}}\left(ϵ_{j+1}ϵ_j\right)e^{q\underset{i=j+1}{\overset{k1}{}}l_i}\widehat{h}_j+ϵ_1e^{q\underset{i=1}{\overset{k1}{}}l_i}\widehat{h}_0\right]`$
with $`\sigma _k=\mathrm{\Gamma }_k\left[E^{}ϵ_k^2q^3\stackrel{~}{\gamma }_k(0)q^4\right]`$ and $`f_{\mathrm{el},i}^{(0)}(h_{i1},h_i)=_{h_{i1}}^{h_i}𝑑z\overline{}_i(h_ih_{i1},z)`$. The derivatives of the latter quantity with respect to $`h_i`$ are taken with fixed $`h_{i1}`$. Here we assumed that surface diffusion is the dominant mass transport process, with negligible bulk and interlayer diffusion as well as frozen buried interfaces. huang02  We used a step-function form for surface stiffness ($`\stackrel{~}{\gamma }`$) and misfit stresses ($`\overline{\sigma }_{xx,i}=\overline{\sigma }_{yy,i}`$) at the interlayer interfaces. kandel00  In Eq. (1) $`\mathrm{\Gamma }_k`$ is the surface mobility and $`\stackrel{~}{\gamma }_k(0)`$ is the surface stiffness at the orientation of the unperturbed surface. The average surface position is $`\overline{h}_k=_{i=1}^{k1}l_i+v_kt`$, and $`E^{}=2E(1+\nu )/(1\nu )`$ with Young’s modulus $`E`$ and Poisson ratio $`\nu `$ assumed to be identical for all the layers and substrate. Note that the corresponding results for single-layer film can be recovered from Eq. (1) with $`k=1`$.

The evolution Eq. (1) is similar to that without the wetting effect, huang02  showing explicitly the influence of interface morphologies and elastic properties of different buried layers on the top surface profile. The important results of this work arise from the term $`d^2f_{\mathrm{el},k}^{(0)}/dh_k^2`$, which represents the wetting effect. The exact solution of Eq. (1) has a form similar to the solution in the absence of the wetting effect. huang02  The surface profile $`\widehat{h}_k`$ can be expressed in terms of the product of $`(2\times 2)`$ characteristic matrices $`\overline{𝐋}_j`$ ($`3jk`$) as well as the profiles $`\widehat{h}_1`$ and $`\widehat{h}_2`$ of first and second deposited layers. The elements of the bottom row of $`\overline{𝐋}_j`$ are $`1`$ and $`0`$ and those of the top row are $`\overline{L}_{j,1}(q)`$ and $`\overline{L}_{j,2}(q)`$, where

$`\overline{L}_{j,1}(q)`$ $`=`$ $`\mu _j(q,l_j/v_j)\left[1\mathrm{\Gamma }_jE^{}q^3ϵ_j(ϵ_jϵ_{j1})G_j(q,l_j/v_j)\right]\overline{L}_{j,2}(q)/\mu _{j1}(q,l_{j1}/v_{j1}),`$
$`\overline{L}_{j,2}(q)`$ $`=`$ $`\mu _j(q,l_j/v_j)e^{ql_{j1}}[\mathrm{\Gamma }_jϵ_jG_j(q,l_j/v_j)]/[\mathrm{\Gamma }_{j1}ϵ_{j1}G_{j1}(q,l_{j1}/v_{j1})].`$ (2)
Here

$`\mu _j(q,l_j/v_j)`$ $`=`$ $`e^{\sigma _jl_j/v_j\mathrm{\Gamma }_jq^2_0^{l_j/v_j}𝑑t^{}[d^2f_{\mathrm{el},j}^{(0)}/dh_j^2]_{l_j=v_jt^{}}},`$ (3)
$`G_j(q,l_j/v_j)`$ $`=`$ $`{\displaystyle _0^{l_j/v_j}}𝑑t^{}e^{(qv_j+\sigma _j)t^{}+\mathrm{\Gamma }_jq^2_0^t^{}𝑑t^{\prime \prime }[d^2f_{\mathrm{el},j}^{(0)}/dh_j^2]_{l_j=v_jt^{\prime \prime }}}.`$ (4)
In the following these general results, which can apply to both periodic and nonperiodic systems, are used to determine the morphological stability of periodic tensile/compressive multilayer structures, and in particular short-period superlattices. cheng92 ; mirecki97 ; norman00 ; norman02  In this case the multilayer film is composed of alternating $`A`$ and $`B`$ layers, with their associated parameters such as nonzero misfits $`ϵ_{A(B)}^{}`$, layer thicknesses $`l_{A(B)}^{}`$, surface mobilities $`\mathrm{\Gamma }_{A(B)}^{}`$, deposition rates $`v_{A(B)}^{}`$ and surface stiffnesses $`\gamma _{A(B)}^{}`$. Here we have expressed all the parameters in dimensionless form: $`l_A^0=\stackrel{~}{\gamma }_A(0)/(E^{}ϵ_A^2)`$ and $`v_A^0=\mathrm{\Gamma }_AE^3ϵ_A^6/\stackrel{~}{\gamma }_A^2(0)`$, as well as $`ϵ_B^{}=ϵ_B/ϵ_A`$, $`\mathrm{\Gamma }_B^{}=\mathrm{\Gamma }_B/\mathrm{\Gamma }_A`$ and $`\gamma _B^{}=\stackrel{~}{\gamma }_B(0)/\stackrel{~}{\gamma }_A(0)`$. To evaluate the wetting effect, we assume the form $`df_{\mathrm{el},j}^{(0)}/dh_j=\overline{}_j^{\mathrm{lin}}\{1\chi _j\mathrm{exp}[(h_jh_{j1})/h_{\mathrm{ML},j}]\}`$ (for $`h_j>h_{j1}`$) appropriate for the single-layer case, (according to the qualitative modeling calculations in ref. kandel00, , which yield this general functional form of wetting elastic energy for various lattice structures with diagonal bonds), where $`\overline{}_j^{\mathrm{lin}}=Eϵ_j^2/(1\nu )`$ is the linear elastic energy density of the basic state and $`h_{\mathrm{ML},j}`$ is the 1 ML thickness of layer $`j`$ ($`A`$ or $`B`$). We also assume $`\chi _j=\chi =0.05`$ for all strained layers.

For this periodic $`A/B`$ system, the characteristic matrices $`\overline{𝐋}_j`$ presented in Eq. (2) are reduced to two types, $`\overline{𝐋}_{A(B)}`$, and the effective stability (for large number of grown layers $`k1`$) is determined by the maximal magnitude of the eigenvalues $`\lambda `$ of the matrix $`\overline{𝐋}_B\overline{𝐋}_A`$, as shown in Ref. huang02, . When $`\mathrm{max}(|\lambda |)>1`$, the initial perturbations are amplified after further deposition, leading to a morphological instability; otherwise, the perturbations decay during the growth, leading to a stable flat film profile.

Consequently, the stability diagrams for various growth and material parameters can be determined, as presented in Fig. 1, where in order to compare with experiments, the parameters are chosen to qualitatively represent those of the growth of AlAs/InAs/InP(001) short-period superlattices. norman00 ; norman02  Note that the global strain of the whole multilayer film can be defined as $`ϵ_G=ϵ_A[1+(l_B/l_A)ϵ_B^{}]/(1+l_B/l_A)`$. Thus for $`ϵ_B^{}=1`$ (as in Fig. 1), $`l_B/l_A=1`$ corresponds to $`ϵ_G=0`$, while $`l_B/l_A>1`$ or $`<1`$ to tensile or compressive films. Similar to previous calculations without the wetting effect, huang02  the stability diagram shows a clear asymmetry: the multilayer film is more stable when the global strain $`ϵ_G`$ has the same sign as the misfit of the layers with smaller surface mobility. For the system of AlAs/InAs/InP(001), $`\mathrm{\Gamma }_{\mathrm{InAs}}(\mathrm{\Gamma }_A)\mathrm{\Gamma }_{\mathrm{AlAs}}(\mathrm{\Gamma }_B)`$, and then the globally tensile film ($`ϵ_G<0`$) is more stable since $`ϵ_{\mathrm{AlAs}}<0`$, as seen in Fig. 1(a) and in experiments. Furthermore, as shown in Fig. 1(a), without the wetting effect (dashed line), the flat film is stable only when the global strain is tensile. The situation is qualitatively different when the wetting effect is included \[solid line in Fig. 1(a)\]: both the globally tensile and compressive flat films can be stabilized, although the asymmetry in the stability diagram is still obvious.

The earlier result with the consideration of the wetting effect is qualitatively similar to experimental observations norman00 ; norman02  in the following way: We plot \[Fig. 1(b)\] $`\mathrm{max}(|\lambda |)`$ as a function of global strain, $`ϵ_G`$, for $`v_A^{}=0.05`$, which corresponds to the horizontal dot-dashed line in Fig. 1(a). To evaluate $`ϵ_G`$, we set $`ϵ_A=3.2\%`$ according to the InAs/InP misfit. As explained earlier, when the maximal value of $`\lambda `$ is equal to $`1`$, the multilayer film is stable, with a smooth surface; when it is larger than $`1`$, the film is unstable, leading to a rough surface. Also, the larger the value of $`\mathrm{max}(|\lambda |)`$, the rougher the surface that results, as obtained qualitatively from our theoretical results huang02  $`\widehat{h}_k|\lambda |^{k/2}`$ for $`k1`$. Thus, this figure can be compared with the recent rms roughness measurement of Norman et al., norman02  where the surface is flat or with small roughness for samples under global tension or small compression, but shows a rapidly increasing degree of roughness for larger compression. This experimental finding can be qualitatively inferred from our result including wetting effect \[solid line in Fig. 1(b)\], but not from the result without wetting (dashed line).

We also find that with the wetting effect, the stability boundary value of $`l_B/l_A`$, above which stabilization is possible, depends sensitively on $`l_A^{}+l_B^{}`$, but only very slightly on $`\mathrm{\Gamma }_B^{}`$. The stability boundary value is closer to $`1`$ (the value in the absence of the wetting effect) when $`l_A^{}+l_B^{}`$ is larger, showing that the wetting effect has less influence for thicker layer periods.

Since some multilayer systems are grown under strain-balance conditions ($`ϵ_G=0`$), ponchet94  it is interesting to study the corresponding stability properties. The diagrams of $`l_B^{}/l_A^{}`$ ($`=1/ϵ_B^{}`$ for $`ϵ_G=0`$) versus $`v_A^{}`$ are shown in Fig. 2, where the stability asymmetry remains and is independent of relative mobility $`\mathrm{\Gamma }_B^{}`$, indicating more stability for asymmetric structures. huang02  From Fig. 2, one can see that with the strain-balance constraint, there is no qualitative change due to the wetting effect. Also, for short period (e.g., $`l_A^{}+l_B^{}=0.3`$) and large mobility difference (e.g., $`\mathrm{\Gamma }_B^{}=0.001`$), the wetting effect tends to render the film more stable.

In summary, we have studied the interplay of elasticity, wetting layer effects and material deposition in coherent multilayer growth, and determined the stability and morphological evolution of growing films. The important influence of the wetting effect for short-period multilayers has been calculated, reproducing recent experimental measurements. We hope these results will be helpful for practical growth of low-dimensional nanostructures.


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# Event Data Definition in LHCb

## I INTRODUCTION

This paper gives an overview of tools which are used for the description and subsequent handling of event data objects in LHCb MOU  which is one of four experiments being prepared at the Large Hadron Collider machine (LHC) at the European Institute for High Energy Physics (CERN) due to begin operation in 2007. The work was carried out as part of Gaudi Mato:01a ; Cattaneo:00a , which is the software framework for the LHCb experiment.

The LHCb experiment is supposed run for at least ten years and the amount of data that will be stored is expected to be in the order of several Peta bytes.

The work described in this paper concentrates on the modelling of the reconstructed data and the data retrieved after the analysis process. For the rest of the paper these two models will be referred to as the LHCb Event Model.

In the next section (II) the requirements and prerequisites for these description tools will be discussed. Section III contains an in-depth discussion of the model that was developed for carrying out the tasks followed by section IV which describes the different possibilities for the implementation of the the model and the choices which were made. An example class will be shown in section V. Section VI contains an evaluation of the model in respect of user acceptance and usability. Section VII gives some details about the possible future improvements and and outlook. The paper will be concluded by a summary in section VIII.

## II REQUIREMENTS

The design of the LHCb Event Model was constrained by several requirements. These requirements arose both from the user and the technical side.

Requirements from the user side were such as:

* Long Lifetime: Including the construction and planning phase, the LHCb experiment is supposed to run for more than two decades. In this respect the durability of the described data is important. For example it should be always possible to read data back into a program that was created several years ago by a different program and with a different layout of the data.
* Language Independence: As the experiment software will continue to evolve when the experiments are up and running, new languages are likely to come up which are more adequate for the software framework and with better functionality for the software developers. In order not to reimplement the event model every time a new language is introduced it would be important to describe the event model with a higher level language from which concrete implementations can be derived.
* Easiness of Design: Physicists describing event data should not be bothered with complex implementation languages which are difficult to learn and understand. The goal is to either create a language which is easy to understand and to learn with a simple syntax or a language potential users are already used to and so can use ad-hoc.
* Short descriptions: Data descriptions in concrete implementations are often verbose and so error prone to implement. In C++ e.g. implementing a data member in a class also requires the implementation of a setter- and a getter-method and information of this member will also appear in many other places of an implementation of a class, e.g. the streaming functions for output.

On the other side there were also technical constraints such as:

* Artificial Constraints: As the LHCb software framework is written in object oriented style, the event model should also be capable of reflecting these concepts. But not all capabilities of current programming languages need to be reflected in such a description language. While concepts like bitfields would be useful to implement, other concepts like abstract interfaces are perhaps not necessary.
* Modelling Relations: There were also requirements data modelling that are not reflected in current object oriented programming languages directly, e.g. the distinction between data members which are holding some data of an object and relations which point to other parts of the event model.

## III THE MODEL

To ensure that the requirements are met a model which describes the event data structure with the means of a high level language was designed. The usage of a high level language for the description of the data structures ensures flexibility and durability of the model.

### III.1 Overall View

The overall design of the tools (see Figure 1) was divided into two parts. A front-end, which will parse the definition language and fill an in memory representation of the processed data, and back-ends which will use this memory representation to produce whatever output is needed. These back-ends will produce a representation of the data in a given implementation language (e.g. C++) but also other kinds of information such as a meta representation of the data, used for reflection purpose of the data (see section III.3.2).

### III.2 Front-end

The front-end will parse object descriptions written by the users. These object definitions are the only input to the system that the users have to maintain. After parsing these descriptions an in memory representation of the objects will be produced. The goal was to define a language that describes objects on an abstract level and does not need to be changed when new back-ends are implemented. With this technique the long lifetime of the object description will be guaranteed.

### III.3 Back-ends

There are a number of possible back-ends that have been developed.

#### III.3.1 C++

As the current implementation of the Gaudi framework is currently done in C++, therefor the first goal was to implement a back-end which will produce a representation of the objects in C++. The capabilities of the C++ back-end are limited in the sense of C++, as the full functionality of C++ was not needed for representing the event model in this language. The main functionality needed was to represent members of objects and relations between them. The members are translated into class members of C++ classes. The relations are handled by an internal mechanism of the Gaudi framework Frank:00a .

The goal of this back-end is to produce C++ header files which contain the object descriptions of the event model. The back-end will also produce implementations of simple functions like accessors to members or serializing functions. Implementations of more complex functions will be left to the user. With the means of an internal database the back-end will also be capable of including most of the necessary header files for a given class.

In Gaudi, like in many other large software frameworks, exist some coding guidelines. The goal of this back-end is not only to reflect the structure of the objects but also meet these guidelines. These coding guidelines guarantee a uniform layout and look-and-feel of the generated classes. This can be an advantage for people having to work with this code, as not only the style but also the structure of all classes generated by the back-end will be the same.

In addition to the source code also some documentation for the classes and objects were generated. In a subsequent step it is though possible to extract this information and generate some general description about the event objects from it. The so retrieved documentation can either be viewed on webpages or printed in different formats.

#### III.3.2 C++ Meta-Representation

Today many modern object oriented and scripting languages (e.g. Java, Python) provide reflection capabilities on their objects. Reflection is the ability to query the internal structure of objects at runtime and also interact with them (i.e. set or get values of members or call functions). Reflection is essential for tasks like persistence of objects or interactive usage, for example when working with objects from a terminal prompt through a scripting language.

A package for reflection on C++ (see Figure 2) was developed in the Gaudi framework. The appropriate sources to fill this reflection package were also derived from the high level description of the objects. These descriptions are C++ classes which had the needed meta information about the objects and were compiled in a later step into libraries which then could be loaded by the reflection to provide the meta information about their objects.

The reflection package itself is very simple and was derived from the java.lang.reflection package 111see http://java.sun.com/j2se/1.4.1/docs/api
/java/lang/reflect/package-summary.html. For the first implementation this model seems to be sufficient for the current needs but in later steps a redesign might be needed to better resemble the specific needs of the C++ language (e.g. pointers, references).

#### III.3.3 HTML

For documentation purpose the information about the objects can also be generated in a more human readable form, like HTML which then can be browsed with a a web browser.

## IV TECHNICAL CHOICES

After defining the logical structure of the model, several decisions about the concrete implementation had to be taken.

### IV.1 Description Language

The most important decision that had to be taken was the one about the description language itself which will be used for describing the event data. Several choices were possible:

* Plain Text: In previous experiments, such as of the Large Electron Positron Collider (LEP) at CERN, this approach was used in some cases. The advantage of this approach would be the easiness of creation of such files, as no special environment, such as editors or compilers, would be needed. On the other hand the creators of such files could not have immediate feedback whether they created syntactically correct files until the data is read through the tool. Also the tool itself would be extremely difficult to implement as all the syntactic constraints needed to be invented.
* C++: C++ or any other object oriented implementation language should not be considered as the first choice for data description. As C++ is a complex language and difficult to maintain it should be the goal of the tools processing the data to produce output in this language rather than urging the users to provide description with it.
* IDL: IDL is used in many different environments such as Corba to describe interfaces. The syntax is very much restricted on C++ and so the possibility to use it as a durable language over several decades is very much limited as well.
* UML: UML again is a widely used language to describe data in the computing environment. This language, as IDL, has a very strict syntax and the possibilities for flexible extensions of this language are not optimal.
* XML: XML on the other hand is a very flexible language that also provides a very strict syntax, as this description of a syntax is already part of the language itself. The syntax of XML can either be described in so-called DTDs or XML Schemas. While DTD provides a limited functionality, XML Schema is a complex language which gives the developer of the syntax a lot of means to go to a very detailed level of description. XML is also a wide spread and well known language in the computing environment for which several tools such as browsers, editors, parsers and language bindings exist.

The syntax of XML consists of two main entities, namely elements and attributes. Elements define the objects of the language while attributes are always parts of elements and specify their behaviour. An advantage of XML is the possibility to specify default values for attributes. These default values can be specified in the syntax and if the attribute is not explicitly specified the default value will be taken. This is very convenient for users to shorten the descriptions and to save time when typing. As the developer of the language is also the creator of its syntax, extending it with new features is very simple and straightforward.

Because of its ability of easy extension and its strict syntax XML was chosen as the language for the description of the objects. It was also decided to start the description of the language syntax with a DTD and switch to XML Schema if the language reaches a level of complexity that DTD is not able to handle anymore.

XML was also chosen because it was already used in LHCb for the detector description. So it was hoped that people are already used to working with this language and it will not take a lot of time for them to get up to speed with it.

### IV.2 Implementation Language

It was also necessary to decide on the implementation language for the tools which would be used for the parsing of the description language and the different back-ends of the system. In general any language that would be capable of parsing a given language and producing some output would be sufficient for this choice. Possible choices in this case were compiled object oriented languages such as C++ or Java as well as scripting languages like Python or Perl. Although the tool itself is completely independent of Gaudi, C++ was chosen for the implementation language because it is used throughout the framework.

As a tool for parsing the description language, Xerces-C 222see http://xml.apache.org/xerces-c/index.html was chosen as there existed a C++ implementation of this parser and it was also already used in Gaudi for the detector description part. Xerces is also able to verify XML documents either with DTD or XML Schema.

## V EXAMPLE CLASS

To demonstrate parts of the capabilities of the system the current implementation of the MCParticle class was chosen. In Table 1 the XML description of the XML description is shown. Producing the C++ header file out of this class will result in an file of 374 lines.

## VI EVALUATION

### VI.1 XML

Although of having the drawback to be a verbose language it turned out that XML was a good choice for the description language. It allowed to start with a minimal functionality and enhance the language in very short development cycles when new functionality was requested by the user community. In fact the enhancing of the language was needed several times, so for example bitfields were introduced or some more detailed way to describe arguments of functions.

### VI.2 Acceptance by users

Several talks about the object description tools and its usage were given in meetings of the collaboration. Additionally a webpage with frequently asked questions was kept up to date. These actions led to a quite good acceptance by the user community and also speeded up the development cycles of the tool.

### VI.3 Input-Output Ratio

The ratio between input and output code is calculated on the basis of lines of XML code and its generated C++ code. The input-output ratio of XML code to generated C++ source code is around 1:4. The overall ratio from XML code to all generated C++ code is approximately 1:12.

### VI.4 Usage so far

The usage of the object description tools by the users in LHCb started in December 2001. Since that time 24 iterations of the LHCb event model were produced. This seems to be a quite high number, but has to be seen in connection to the fact that the start of the usage of the tools was also the start of the redesign of the LHCb event model which was an urgent task at that time.

## VII FUTURE IMPROVEMENTS AND OUTLOOK

The software for object description was developed with the long lifetime of the experiment in mind. From this point of view the flexibility and extensibility of the software was a major concern. Extensions in the following fields can be carried out.

* Extensions to the Language: If needed new concepts for the object description language itself will be introduced. In principle there are three steps that need to be carried out. The syntax has to be changed, the front-end made aware of the new concept and finally the back-ends need retrieve the new information and produce the corresponding output. During the development phase of the package it was already proven that extending the language and the depending software is feasible in quite short development cycles which allow flexible adaptation to upcoming needs of the user community.
* New Back-ends: Not only changes to the language itself but also new back-ends could be needed in the future for e.g. C# or other languages that may become important. In that case a new tool will be created. It will make use of the already existing front-end and the model that is filled with it. Walking through this model it will output the descriptions of the event model in the syntax of the new language. As language independence was a key issue when designing the software the new languages should be able to be filled with the existing syntax of the description language.
* Integration with LCG software: The LHC Computing Grid (LCG) is a new project at CERN which aims to provide hard- and software computing facilities for the 4 upcoming experiments. Concerning the LCG software there are already some projects Duellmann:03a ; Frank:03a ; Mato:03a . In the future LHCb will adopt these software packages and integrate them into the Gaudi framework.
* Improvements to Reflection: The current implementation of the reflection package was derived from the java.lang.reflect package. The structure of this module is quite simple and was appropriate for a first implementation of the package. Nevertheless C++ has some concepts which have no equivalence in Java, like pointers or references. In a later step a redesign of the reflection package might be envisaged, which will also lead to some adaptations for the generated code to fill the reflection module.

## VIII SUMMARY

In this paper we introduced the concept of a high level language for description of concrete implementation languages of the LHCb Event Model. The key issues of the model like long lifetime, flexibility and durability were pointed out. The model itself was described in depth with its possibilities for future extensions. A concept for reflection in C++ was introduced which goes hand in hand with the object description tools which are able to fill it. It was also shown that the model has proven its usability for during more than a year and was accepted by the user community.


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# An experimental foundation for electromagnetic shower formation in the geomagnetic field

## 1 Introduction

With the advent of facilities like the Pierre Auger Observatory  for the detection of ultra high energy cosmic rays of energies in the EeV ($`10^{18}`$ eV) region and orders of magnitude above, pair production and photon emission in the magnetic field of the Earth become increasingly relevant. These phenomena have been studied as early as the late thirties by Pomeranchuk , later by McBreen and Lambert in the early eighties  and recently e.g. by Stanev and Vankov  as well as in extended air shower (EAS) simulations by Plyasheshnikov and Aharonian . An important issue in this context is the possibility of distinguishing photon-initiated EASs from those initiated by protons or heavy nuclei as this distinction may shed light on the question of ‘top-down’ (topological defects, massive X-particles) or ‘bottom-up’ (acceleration of known particles) mechanisms . Another issue is the directional dependence of photon-initiated horizontal showers as opposed to neutrino-initiated showers that bear no evidence of the magnetic field .

The aim of this paper is primarily to discuss the experimental justification for the phenomenon and secondly to address the question of ‘strong field’ shower development in the many different magnetic fields which may be encountered by a photon of extragalactic origin.

## 2 Pair production in a magnetic field

In the following, pair production and radiation emission processes are considered as taking place in magnetic or electric fields that are homogenous (constant in space over the formation length of the corresponding process). The pair production probability differential in the energy of one of the final state particles, $`ϵ`$, is given as

$$\frac{\mathrm{d}W}{\mathrm{d}ϵ}=\frac{\alpha m^2c^4}{\sqrt{3}\pi \mathrm{}^3\omega ^2}[\frac{ϵ^2+ϵ_f^2}{ϵϵ_f}K_{2/3}(\xi )+_\xi ^{\mathrm{}}K_{1/3}(y)dy]$$
(1)
where $`ϵ_f=\mathrm{}\omega ϵ`$, $`\xi =8u/3\chi `$, $`u=\gamma ^2`$, and $`\mathrm{d}W=\mathrm{d}w/\mathrm{d}t`$ is the probability per unit time. Here $`ϵ`$ denotes the energy of one of the produced particles, $`ϵ_f`$ that of the other and $`\mathrm{}\omega `$ the energy of the photon. The functions $`K_{1/3}`$ and $`K_{2/3}`$ are the modified Bessel functions of order 1/3 and 2/3, respectively. The Lorentz invariant strong field parameter is given as $`\chi =\gamma B/B_0`$ where $`B_0=m^2c^3/e\mathrm{}=4.4110^9`$ T is the critical magnetic field (corresponding to the electric field $`_0=1.3210^{16}`$ V/cm) and $`\gamma `$ is understood here as $`\mathrm{}k_{}/mc`$, i.e. the photon momentum transverse to the magnetic field, in units of $`mc`$. The ‘strong field regime’ is reached when $`\chi `$ becomes comparable to or exceeds 1 - but already at $`\chi 0.1`$ strong field effects become significant. Thus, for sufficiently energetic photons even the intergalactic fields will appear as a strong field and generally speaking the Universe thus will become ‘opaque’ to these photons.

The differential probability develops a pronounced minimum around $`x=ϵ/\mathrm{}\omega =1/2`$ and peaks at $`x1.6/\chi `$ for large $`\chi `$. This - combined with the fact that the strong field radiation emission tends toward the endpoint of the spectrum - means that as the energy increases beyond the region where $`\chi `$ is of the order 100, the shower develops as essentially one energetic particle or photon, followed by many low energy particles. This behaviour is reminiscent of the behaviour of the Landau-Pomeranchuk-Migdal (LPM) effect for pair production (see e.g. ) which also yields a preference for highly asymmetric pairs.

The total pair production probability per unit time is given as

$$W=\frac{\alpha m^2c^4}{6\sqrt{3}\pi \mathrm{}^2\omega }_1^{\mathrm{}}\frac{8u+1}{u^{3/2}\sqrt{u1}}K_{2/3}(\xi )du$$
(2)
In the limit $`\chi 1`$ the probability is exponentially small, $`W3\sqrt{3}\alpha m^2c^4\chi /16\sqrt{2}\mathrm{}^2\omega \mathrm{exp}(8/3\chi )`$, and in the limit $`\chi 1`$ the result is $`W0.38\alpha mc^2B/B_0\mathrm{}\chi ^{1/3}`$, i.e. the probability actually diminishes once the energy surpasses the domain where $`\chi 10`$ . Indications of the ‘saturation’ precursory to the diminishment of the corresponding energy loss by radiation emission has been shown experimentally only recently, .

The equations (1) and (2) are exact expressions (for $`BB_0`$), but eq. (2) has an ‘empirical approximation’  which generally forms the basis for the above mentioned calculations of the pair production in the Earth magnetic field. The decisive parameter for the behaviour is $`\chi =\gamma B/B_0`$ which depends only on the product of the field and the ‘Lorentz factor’ of the photon, $`\mathrm{}k_{}/mc`$. The same $`\chi `$ applies for strong field effects in radiation emission where $`\chi =E/mc^2`$.

With the acceleration techniques at hand today, the energy of electrons available for laboratory experiments is limited to $`\gamma 10^6`$. This means that *macroscopic* magnetic fields of the order a few thousand Tesla or electric fields of the order $`10^{11}`$ V/cm are needed to experimentally test the theory. At present this is certainly beyond reach by conventional means. However, an analogous case is seen for the pair production and radiation emission in single crystals and these phenomena enable a verification of the essential expressions, eqs. (1) and (2).

## 3 Strong fields in crystals

In the following, a brief introduction to strong field effects in crystals is given with particular emphasis on pair production. However, essentially all conclusions and expressions can be applied also to the case of radiation emission and thus apply for the development of electromagnetic showers as well. For a more complete introduction to strong field effects in crystals, see , ,  and .

### 3.1 Theory

The large fields present near the nuclei in solids may in the case of single crystals add coherently such that a penetrating charged particle experiences a continuous field along its direction of motion, see figure 1. If further the particle is incident with a sufficiently small angle to a particular crystallographic direction, inside the so-called Lindhard angle, the negatively/positively charged particle is constrained to move near to/far from the nuclei and the electron clouds surrounding these. This is the channeling phenomenon  which has found widespread applications in physics. The critical angle for axial channeling is given as

$$\psi _1=\sqrt{4Ze^2/pvd}$$
(3)
where $`Ze`$ is the charge of the lattice nuclei and $`d`$ the spacing of atoms along the axial direction. The critical angle, $`\psi _1`$, is of the order a few tens of $`\mu `$rad for e.g. 100 GeV electrons. Another well-known example of coherent action is the emission of so-called coherent bremsstrahlung. This appears when crystal planes are crossed at regular intervals *and* at small angles to crystallographic directions during penetration . The small angle requirement is essential for the coherence of the scattering that results in amplification of e.g. the radiation spectra.

On the other hand, at high energies (generally above a few GeV for electrons) a seemingly different coherent effect starts to appear. This effect arises due to the continuous field seen by the penetrating particle which acts on an electron with sufficient strength to impose a strongly curved trajectory (as compared to the energy - and thus typical emission angles - of the particle), see figure 1. The curvature - independent of the origin being magnetic or electric fields - gives rise to radiation emission of synchrotron character. Furthermore, this effect persists out to the so-called Baier angle, $`\mathrm{\Theta }_0`$, which is of the order of a few mrad and independent of energy

$$\mathrm{\Theta }_0Ze^2/dmc^2$$
(4)
The electric fields, $``$, can be locally up to a few $`10^{11}`$ V/cm, depending on the crystal type and orientation. The incident particle moves in these immensely strong fields over distances up to that of the crystal thickness, i.e. up to several cm. For a sufficiently energetic particle the critical parameter $`\chi =\gamma /_0`$ can thus reach values near and even beyond unity. Thereby the behaviour of charged particles in macroscopic strong fields as $`_0`$ or $`B_0`$ can be investigated in accelerator based experiments.

It is essentially the same phenomenon which is responsible for the mrad deflection of multi-GeV protons  and ions  during the passage of a few cm of a bent crystal. In this case, the equivalent field is as high as a few thousand Tesla.

Strong field effects can be investigated by other means. One example is in heavy ion collisions where the field becomes comparable to the critical field, but the collision is of extremely short duration. Another - technically demanding - example is in multi-GeV electron collisions with terawatt laser pulses where non-linear Compton scattering and so-called Breit-Wheeler pair production are observed . In none of these cases can the field be considered macroscopic.

### 3.2 Experiment

In figure 2 is shown the enhancement (the ratio of radiation lengths for the amorphous and crystalline material) in a germanium crystal of the pair production probability differential in the energy of one of the produced particles. This is compared with a calculation performed on the basis of eq. (1) for 0 mrad as shown by the line. The calculation is done by assuming a constant field during the formation of the pair and only an average over the fields encountered has to be performed. For the case of incidence with an angle of 2 mrad to the axis, the line denotes a strong field modified coherent bremsstrahlung calculation . In both cases a good agreement between experiment and theory is seen, details can be found in .

In figure 3 is shown the total enhancement in a tungsten crystal. The relevant averaged values of $`\chi `$ range up to about 5, i.e. strong field effects are expected to be dominant. The theoretical values are based on eq. (2) for the case on axis, whereas for higher angles the lines denote a strong field modified coherent bremsstrahlung calculation . Again a good agreement between experiment and theory is seen, details can be found in .

The slight disagreement at high photon energies seen in figure 3 is possibly due to the Landau-Pomeranchuk-Migdal (LPM) effect for pair creation  which is not included in the calculation. The LPM effect is not noticeable until photon energies of a few TeV in amorphous materials, but in crystals the multiple Coulomb scattering may increase by orders of magnitude and thus render the LPM effect visible at much lower energies.

In figure 4 is shown the number of charged particles exiting an aligned 25 mm thick germanium crystal. A comparison with a Monte Carlo calculation based on eq. (1)  shows some disagreement, but in general the trend is correct. For details, see . It should be noted, however, that for the calculation of radiation emission in crystals a few additional complications arise due to a redistribution of the particle flux inside the crystal and the connected change in e.g. multiple Coulomb scattering. It is clear that small inaccuracies in the assessment of the radiation probability or the pair production probability will propagate into amplified discrepancies after a large number of generations in the shower as could be the case for EASs.

## 4 Pair production in the geomagnetic field

In figure 5 is shown a calculation based on eq. (2) similar to that of McBreen and Lambert  or Stanev and Vankov  to determine the conversion probability of a photon in the geomagnetic field. A dipole field has been assumed with values of 0.25 G and 0.528 G at the surface of the Earth, corresponding to the two sites of the Pierre Auger Observatory . Figure 5a reproduces essentially the results of  for different fields while figure 5b has been included to show the disappearance of the absorption for sufficently high values of $`\chi `$. The energy values used in figure 5b are certainly way beyond what is presently considered reasonable (even beyond the Planck energy) and serve only as an illustration of the $`W1/\chi ^{1/3}`$ behaviour which may be relevant in other cases as discussed in the following.

## 5 Pair production in extraterrestrial fields

Following Hillas  there is a suggestive connection between the magnitude of extraterrestrial magnetic fields and their extent. Thus a simplification of the realistic fields can be parametrized roughly by

$$B_{\mu \mathrm{G}}=\frac{C}{L_{\mathrm{pc}}}$$
(5)
where $`C`$ is set here somewhat conservatively to $`1`$, but can be set to anything within $`0.1C10^6`$ \- in any case the extent and magnitude of many extraterrestrial fields are uncertain . The extent of the field in parsec is given by $`L_{\mathrm{pc}}`$ and $`B_{\mu \mathrm{G}}`$ is the field strength in microgauss. By use of eq. (2) the survival probability for a photon traversing regions with magnetic fields can be estimated. The result is shown in figure 6. A change in $`C`$ hardly affects the onset of the absorption band which is why such a large range of accepted values can be replaced by a constant, set to 1 here. The explanation is that the decisive parameter is proportional to $`\mathrm{}\omega B`$ with an exponential increase, whereas the extent enters linearly. On the other hand, different values of $`C`$ move the ‘survival island’ in the upper, right corner since in this case there are two ’competing’ power-laws. Thus, for relatively strong fields of limited extent, high energy photons may actually become more penetrating than those of lower energy.

The range of figure 6 has been set to include the possible value of an ‘all-pervading’ primordial field of $`10^9`$ G  (where clearly the extent is severely underestimated) and to go near the highest field strengths at pulsars of $`10^810^9`$ T (but respecting $`BB_0`$).

The above is certainly a rough simplification of the actual extraterrestrial fields which are in reality (as also seen from the ‘Hillas plot’) grouped in small clusters instead of being constrained to the line defined by eq. (5). This means that the ‘absorption band’ shown in figure 6 is an overestimate and should be replaced by ‘islands’ instead. However, this requires a thorough analysis of the extent and magnitude of the actual fields and is beyond the scope of this paper. Furthermore, there are other absorption mechanisms for photons: Collisions with the infrared/optical, cosmic microwave background or universal radio background photons .

## 6 Conclusion

It has been shown in the presented paper that the theoretical approaches used for simulations of photon cascade development in e.g. the geomagnetic field are experimentally justified from the point of view of ‘strong field effects’ in crystals.

Actual experiments using crystals may to a large extent simulate the behaviour of shower development in the Earth magnetic field and atmosphere as a number of effects (strong field, LPM, Chudakov as well as e.g. ordinary bremsstrahlung) are believed to be present in both cases. In fact, model builders may use data obtained in crystals as test cases for the simulation of many aspects of extended air showers.

## 7 Acknowledgments

It is a pleasure for me to thank Allan H. Sørensen for letting me benefit from his deep insights into ’strong field effects’ through comments that lead to substantial improvements of this paper. Furthermore, I wish to thank the members of the NA43 experiment at CERN who have all made an effort in obtaining the presented experimental data on crystals.


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# Revisited abundance diagnostics in quasars: Fe II/Mg II ratios

## 1 INTRODUCTION

The observed ratio of the ultraviolet Fe II UV emission flux (2000$``$3000 Å; hereafter Fe II (UV)) to that of the Mg II resonance doublet at 2800 Å in broad-line regions (BLRs) of quasars has a strong potential for being a fundamental cosmological metallicity indicator. In models of galactic chemical evolution, the ratio of Fe to $`\alpha `$-element (O, Ne, Mg) abundances constrains the ages of star-forming systems (Wheeler et al. 1989). The Fe/$`\alpha `$ age constraint follows from a different enrichment timescale, namely: $`\alpha `$-elements are produced in supernova explosions of short-lived massive stars (primarily SN Type II), while Fe has a large contribution from the longer-lived intermediate-mass binaries that produce Type Ia supernovae. Predictions indicate that the Fe/$`\alpha `$ abundance ratio should increase by more than an order of magnitude for stellar systems older than 1 Gyr (Hamann & Ferland 1993; Yoshii et al. 1996). However, if star formation has a significant contribution from very massive objects ($`100<M_{}<1000M_{}`$) as suggested recently (Heger & Woosley 2002), then substantial Fe production can occur at times earlier than 1 Gyr. The answer to whether the Fe/$`\alpha `$ abundance ratio has a sharp break at 1 Gyr has important consequences not only for the evolution of the elements, but possibly for understanding the formation of active galactic nuclei (AGN) as well. Whether the Fe/$`\alpha `$ enrichment is due to SN Ia or SN II explosions is a key problem to be addressed in constructing our picture of galactic evolution in the Early Universe.

The delay time in Fe enrichment can be estimated from observations by plotting the observed Fe II (UV)/Mg II emission ratio (or the Fe/Mg abundance) as a function of redshift. Recent Fe II (UV)/Mg II emission ratio measurements (e.g. Iwamuro et al. 2002; Dietrich et al. 2002; Freudling et al. 2003) show a wide range of values. That obscures any dependence on redshift. It is still unclear: (1) whether a dependence on redshift exists; and (2) whether the derived observed Fe II/Mg II values are sensitive to other physical parameters besides Fe abundance.

How the observed Fe II (UV)/Mg II emission ratio varies with physical conditions must be resolved before one can develop a reliable model that accurately predicts the Fe II emission line spectra in the BLRs of luminous AGNs. The large velocity dispersion of Fe II emission in BLRs, the large number of overlapping lines, and the overall richness of the Fe II spectrum (Verner et al. 1999) form broad emission blends, producing a ”Fe II pseudo-continuum” and/or prominent features from the UV through visual (4000$``$6000 Å; hereafter Fe II (Optical)) to IR. This necessitates a complete simulation of the physical processes affecting the Fe+ ion to deduce how the Fe II emission varies with properties of the radiation field, density, temperature, and Fe abundance in the emitting regions. To investigate what really makes Fe II emission strong in the rest-UV, we have used a new Fe+ model ion. The model includes 830 atomic levels for Fe+ (up to $`14eV`$) and represents an expansion of the previous model of Verner et al. (1999).

In this paper we evaluate how Fe II(UV)/Mg II and Fe II(UV)/Fe II(Optical) emission ratios vary due to extreme changes of the radiation field. Then, for the given density and radiation field, we investigate the Fe II emission properties within a reasonable range of Fe abundance and microturbulence.

## 2 EFFECTS OF PHYSICAL CONDITIONS ON Fe II EMISSION

### 2.1 The expanded Fe+ ion model

Our earlier 371-level Fe+ ion model (for energies below 11.6 eV), incorporated into the code CLOUDY111http://pa.uky.edu/$``$gary/cloudy, predicts the emission fluxes of 68,635 Fe II lines (Verner et al. 1999). This 371-level model, plus accurate knowledge of the radiation field in a low-density plasma successfully predicted Fe II emission in the lower density environments of the Orion Nebula and Eta Carinae Ejecta (Verner et al. 2000; Verner et al. 2002). Comparison of observations with model results indicates that anomalously strong Fe II emission lines can be the result from line pumping due to coincidence of Fe II transitions with strong emission lines of other abundant ions (H I, He II, Si III, C IV, etc.; Hartman & Johansson 2000).

The higher radiation and particle density regimes in the BLRs of quasars favor the population of higher energy levels in Fe+. Consequently, we expanded the original Fe+ model to 830 levels (energies below 14.06 eV yeilding 344,035 transitions) and included more accurate atomic data – new experimental energy levels (Johansson 2002, private communication) and A-values from the Amsterdam database222ftp://ftp.wins.uva.nl/pub/orth/iron (see also Raassen & Uylings 1998). Where A-values were absent for many semi-forbidden transitions, and rate coefficients uncertain for Ly$`\alpha `$ pumping channels and primary cascades, we have inserted reasonable estimates.

The complete simulation of the physical processes affecting the Fe+ ion makes it possible to deduce the density, temperature, plus predict iron abundance in the emitting regions. To accurately model the Fe II emission and Fe abundances, we must quantify the effects of the radiation field, and, only then, use Fe II(UV)/Mg II ratios to determine relative abundances. This approach is especially important for high redshift quasars where selection effects due to the luminosity may play a significant role. Thus, our knowledge about radiative excitation in Fe+ is crucial to predict the Fe II spectrum and Fe abundances at high redshifts. The questions is, ”Can we use the observed Fe II(UV)/Mg II and Fe II(UV)/Fe II(Optical) ratios to derive Fe abundances?”

### 2.2 Model parameters and comparison of the 830 and 371-level models

In our modeling, we have chosen physical conditions where lines from low-ionization species like Fe II dominate the emission. We adopt a range of Fe abundance and a constant density, $`n_H`$ = 10 9.5 cm-3, with a total hydrogen column density, $`N_H`$ = 10$`^{24}`$cm-2. We further assume that the flux of hydrogen ionizing photons at the illuminated face is 10$`^{20.5}`$cm-2 s-1. These parameters for BLR conditions are within the range of values taken from Verner et al. (1999), and Verner (2000). We employ the characteristic AGN continuum described in Korista et al. (1997), which consists of a UV bump peaking near 44 eV, a $`f_\nu \nu ^1`$ X-ray power law, and a UV to optical spectral index, $`a_{ox}=1.4`$. For the adopted parameters, we have investigated how variations in abundance and microturbulence alter the intrinsic emission ratios of Fe II(UV)/Mg II and Fe II (UV)/Fe II(Optical).

The differences in the predicted Fe II spectrum calculated using 371 levels and 830 levels are negligible for lower densities and radiation field with depleted iron abundances (e.g. Orion Nebula). Differences in the predicted spectra from the two models become more significant with increased radiation field and iron abundance. Moreover, the shape of the radiation field in AGNs leads to increased population of higher energy levels in Fe II. Since densities are higher and the radiation field is more intense in BLRs, these upper levels provide additional excitation channels in the far UV (energies higher than 12 eV).

Figure 1 compares the predictions using our 371- and 830-level models for the Fe II pseudo-continuum appropriate for BLR physical conditions in QSOs. The plotted spectra are given as flux versus wavelength, where flux is $`\nu f_\nu `$, in units of erg cm-2 s-1. The comparison clearly shows how the increased number of atomic levels produces a stronger Fe II pseudo-continuum in QSO spectra. The 830-level ion model is far more accurate than the previous best efforts (Wills et al. 1985; Verner et al. 1999). The increased number of Fe+ energy levels influences not only the Fe II spectrum but lines of other elements and the whole energy budget also. However, the complete study of the new theoretical emission spectrum is not a subject of this paper.

Table 1 shows the predicted Fe II(UV)/Mg II and Fe II(UV)/ Fe II(Optical) ratios for 830-level and 371-level models of Fe II versus contributions from the radiation field for a solar iron abundance and microturbulence of 1 km s-1. The models were calculated for radiative continuum pumping and for pure collisional excitation. There is almost no change in predictions of 371-level and 830-level models for pure collisional excitation, if pumping by the radiation field is ignored. However, the predicted ratios are strongly influenced by the radiation field and are sensitive to contributions from the upper levels in Fe II. Figure 2 demonstrates the predicted Fe II spectrum due to collisions and radiative pumping.

### 2.3 Effects of microturbulence and abundance

How does the Fe II emission depend upon microturbulence? The first successful models were developed by Netzer & Wills (1983) who also demonstrated that the Fe II emission strength is sensitive to the turbulent velocitiy. This sensitivity was confirmed by modeling by Verner et al. (1999), who showed that the predicted UV Fe II emission indeed became stronger with increased microturbulence. To explore how microturbulence affects the observed Fe II(UV)/Mg II measurements, we calculated models with different microturbulence parameters ($`v_{turb}=1,5,10,100`$km s-1).

Figure 3 shows Fe II(UV)/Mg II and Fe II(UV)/Fe II(Optical) ratios as a function of microturbulence. For small values of $`v_{turb}`$ and with solar abundance, the Fe II(UV)/Mg II ratio is smaller than that of Fe II(UV)/Fe II(Optical). The ratios are the same at $`v_{turb}=5`$ km s-1. However, the Fe II(UV)/Mg II ratio grows faster than that of Fe II(UV)/Fe II(Optical) as a function of microturbulence. The UV Fe II transitions often arise from levels at high excitation energies, and the density of levels increases substantially above 10 eV. Thus, the UV transitions are closer in energy than those in the optical range, and their strengths are more affected by microturbulence than those of optical lines. Although both the Fe II(UV)/Mg II and Fe II(UV)/Fe II(Optical) ratios increase with microturbulence, dependencies are not identical. Our calculations demonstrate that the most reasonable values for Fe II(UV)/Mg II ratios correspond to $`v_{turb}=5`$ $``$ 10 km s-1.

Is there any specific Fe II feature, line or spectral index in AGN spectra that can be used to derive the iron abundance accurately? To probe the effect of varying abundance, we repeated the calculation with one and five times solar iron abundance, keeping the microturbulence constant at $`v_{turb}=1`$km s-1. We define the iron abundance sensitivity ratio as (I(Fe II)5 \- I(Fe II)1)/I(Fe II)1 and signify integrated fluxes I(Fe II)1 and I(Fe II)5 for abundances of solar and five times solar. Calculations with $`v_{turb}=10`$km s-1 (Figure 4) show that this sensitivity ratio has the same slope as it has with $`v_{turb}=1`$km s-1.

We find that the UV Fe II lines are generally less sensitive to abundance than those in the optical range. Energy levels responsible for UV and optical lines are not populated proportionally with increasing abundance. The structure of the Fe+ ion favors the production of more optical emission through cascades from upper levels.

Figure 5 shows how Fe II(UV)/Mg II and Fe II(UV)/Fe II(Optical) emission ratios change with iron abundance (1, 5, and 10 solar). The increase in Fe II (Optical) emission with the Fe abundance is stronger than that in Fe II (UV) emission. Comparisons of radiation and/or turbulence effects confirm that the abundance is not the only factor that affects the Fe II (UV)/Mg II ratio. A factor of 5 in abundance increases the Fe II (UV)/Mg II ratio by factor less than 2. By using Fe II (UV)/Mg II in combination with the Fe II(UV)/Fe II(Optical) emission ratio, we can deduce abundances while accounting for microturbulence and radiation field effects. Table 2 shows predictions for models with different microturbulence ($`v_{turb}=1100`$ km s-1) and iron abundance (1 $``$ 10 of solar). The columns are the following: microturbulence, abundance, and calculated Fe II(UV)/Mg II and Fe II(UV)/ Fe II(Optical) ratios.

## 3 SUMMARY

By applying the new 830-level model ion for Fe+, which is incorporated into detailed photoionization calculations, we have probed the feasibility of using the strong Fe II emission seen in quasar spectra to derive accurate Fe/Mg abundance enrichments. This Fe II emission would be especially important in determining the enrichment as a function of redshift and the nature of star formation in the Early Universe. We conclude that abundance is not the only factor that makes Fe II emission strong over a wide range of wavelengths and is not even the strongest factor. Our modeling indicates that microturbulence also leads to preferential strengthening of the Fe II emission in UV.

On the basis of the calculations presented here, we make five basic conclusions:

1. In contrast to recent observational Fe II/Mg II measurements, we emphasize the need for low-z quasar observations to calibrate detailed modeling as used here. Our model clearly demonstrates that a simple Fe II template cannot be applied for all quasars, because the Fe II sensitivity to radiation and turbulence is much stronger than that of the Mg II doublet. Only detailed modeling that includes the all these effects can provide more accurate Fe II templates.

2. Due to strong Fe II line overlap, we must adopt a wavelength band approach to get constraints on density, radiation field, and turbulence in BLRs. This approach is more complex, but the computational tools are readily available.

3. Further modeling, beyond that presented here, is necessary. Model comparisons with high S/N observations of quasars, and of even higher resolution observations of objects like $`\eta `$ Car, will produce better atomic parameters, and more detailed understanding of the effects of the radiation field in astronomical objects. Future work using improved atomic data to fully explore effects of the radiation field is in progress.

4. These results clearly illustrate that the continuum of AGNs is greatly affected by Fe II. The spectrum of Fe II simply cannot be ignored. Understanding Fe II is crucial for obtaining realistic modeling of restframe AGN spectra from the UV through the IR. Studies in the expanded spectral range, much wider than used in any previous efforts, are required.

5. We suggest that our model is to be applied to low-redshift quasars spanning both a wide luminosity range, and the 1,000 $``$ 10,000 Å restframe wavelength range. As the first step in this direction, the STIS and NICMOS capabilities can be used immediately to study low-redshift quasars. The Near Infrared Spectrograph (NIRSpec) on board the James Webb Space Telescope (JWST) would make it possible to measure spectra from 0.6 to 5 micron with resolving power in the range needed to obtain Fe II(UV) and Fe II(Optical) bands from low-redshift to high-redshift quasars.

This research of EV has been supported, in part, through NSF grant (NSF - 0206150) to CUA, and HST GO-08098. EV acknowledge useful discussion with G. Ferland, K. Kawara, and Y. Yoshii. SJ is suported by a grant from the Swedish National Space Board. We wish to acknowledge the use of the computational facilities of the Laboratory for Astronomy and Solar Physics (LASP) at NASA/Goddard Space Center. We give special thanks to Keith Feggans, Don Lindler, and Terry Beck for their computer services support. We thank unknown referee for suggestions that improved the paper.