Points lattice

For example, consider a simple crystal witii one atom per lattice point the total ionic potential can be written as... 

Figure Al.6.18. Liouville space lattice representation in one-to-one correspondence with the diagrams in figure A1.6.17. Interactions of the density matrix with the field from the left (right) is signified by a vertical (liorizontal) step. The advantage to the Liouville lattice representation is that populations are clearly identified as diagonal lattice points, while coherences are off-diagonal points. This allows innnediate identification of the processes subject to population decay processes (adapted from [37]).

Iiifomiation about the behaviour of the 3D Ising ferromagnet near the critical point was first obtained from high- and low-temperatnre expansions. The expansion parameter in the high-temperatnre series is tanli K, and the corresponding parameter in the low-temperatnre expansion is exp(-2A ). A 2D square lattice is self-dual in the sense that the bisectors of the line joining the lattice points also fomi a square lattice and the coefficients of the two expansions, for the 2D square lattice system, are identical to within a factor of two. The singularity occurs when... 

Each lattice point extraneous to the sites connected by graphs also contributes a factor of two on summing over spin states. Hence all lattice points contribute a factor of 2 whether they are coimected or not, and... 

The dual lattice is obtained by drawing the bisectors of lines comrecting neighbouring lattice points. Examples of lattices in two dimensions and their duals are shown in figure A2.3.28. A square lattice is self-dual. 

Figure Bl.8.3. Ewald s reciprocal lattice construction for the solution of the Bragg equation. If Sj-s. is a vector of the reciprocal lattice, Bragg s law is satisfied for the corresponding planes. This occurs if a reciprocal lattice point lies on the surface of a sphere with radius 1/X whose centre is at -s..

In general, for a box which is positioned at a cubic lattice point n (= rij.L, riyL, n L) with n, Tiy, being integers) ... 

The arrangement of lattice points in a 2D lattice can be visualized as sets of parallel rows. The orientation of these rows can be defined by 2D Miller indices (hksee Figure lb). Inter-row distances can be expressed in terms of 2D Miller indices, analogous to the notation for 3D crystals. 

Because the electrons do not penetrate into the crystal bulk far enough to experience its three-dimensional periodicity, the diffraction pattern is determined by the two-dimensional surface periodicity described by the lattice vectors ai and ai, which are parallel to the surface plane. A general lattice point within the surface is an integer multiple of these lattice vectors ... 

As seen in Table 2, many of the chiral tubules with d = 1 have large values for M for example, for the (6,5) tubule, M = 149, while for the (7,4) tubule, M = 17. Thus, many 2tt rotations around the tubule axis are needed in some cases to reach a lattice point of the ID lattice. A more detailed discussion of the symmetry properties of the non-symmorphic chiral groups is given elsewhere in this volume[8. ... 

Fig. 4. The relation between the fundamental symmetry vector R = p3] -1- qa2 and the two vectors of the tubule unit cell for a carbon nanotube specified by (n,m) which, in turn, determine the chiral vector C, and the translation vector T. The projection of R on the C, and T axes, respectively, yield (or x) and t (see text). After N/d) translations, R reaches a lattice point B". The dashed vertical lines denote normals to the vector C/, at distances of L/d, IL/d, 3L/d,..., L from the origin.

FIQ. 1 Sketch of the BFM of polymer chains on the three-dimensional simple cubic lattice. Each repeat unit or effective monomer occupies eight lattice points. Elementary motions consist of random moves of the repeat unit by one lattice spacing in one lattice direction. These moves are accepted only if they satisfy the constraints that no lattice site is occupied more than once (excluded volume interaction) and that the bonds belong to a prescribed set of bonds. This set is chosen such that the model cannot lead to any moves where bonds should intersect, and thus it automatically satisfies entanglement constraints [51],... 

The properties of the periodic surfaces studied in the previous sections do not depend on the discretization procedure in the hmit of small distance between the lattice points. Also, the symmetry of the lattice does not seem to influence the minimization, at least in the limit of large N and small h. In the computer simulations the quantities which vary on the scale larger than the lattice size should have a well-defined value for large N. However, in reality we work with a lattice of a finite size, usually small, and the lattice spacing is rather large. Therefore we find that typical simulations of the same model may give diffferent quantitative results although quahtatively one obtains the same results. Here we compare in detail two different discretization... 

Oj,/c = [Pg.714]

Statistical mechanics methods such as Cluster Variation Method (CVM) designed for working with lattice statics are based on the assumption that atoms sit on lattice points. We extend the conventional CVM [1] and present a method of taking into account continuous displacement of atoms from their reference lattice points. The basic idea is to treat an atom which is displaced by r from its reference lattice point as a species designated by r. Then the summation over the species in the conventional CVM changes into an integral over r. An example of the 1-D case was done successfully before [2]. The similar treatments have also been done for... 

For a system of N lattice points, the grand potential is given by... 

By this discretization in the polar coordinates, one can allow an atom to be displaced to one of the 121 (=1+8+16+24+32+40) discrete points around each reference lattice point. 

At each temperature one can determine the equilibrium lattice constant aQ for the minimum of F. This leads to the thermal expansion of the alloy lattice. At equilibrium the probability f(.p,6=0) of finding an atom away from the reference lattice point is of a Gaussian shape, as shown in Fig. 1. In Fig.2, we present the temperature dependence of lattice constants of pure 2D square and FCC crystals, calculated by the present continuous displacement treatment of CVM. One can see in Fig.2 that the lattice expansion coefficient of 2D lattice is much larger than that of FCC lattice, with the use of the identical Lennard-Lones (LJ) potential. It is understood that the close packing makes thermal expansion smaller. 

In conclusion, we have presented a new formulation of the CVM which allows continuous atomic displacement from lattice point and applied the scheme to the calculations of the phase diagrams of binary alloy systems. For treating 3D systems, the memory space can be reduced by storing only point distribution function f(r), but not the pair distribution function g(r,r ). Therefore, continuous CVM scheme can be applicable for the calculations of phase diagrams of 3D alloy systems [6,7], with the use of the standard type of computers. 

It should be realized that unlike the study of equilibrium thermodynamics for which a model is often mapped onto Ising system, elementary mechanism of atomic motion plays a deterministic role in the kinetic study. In an actual alloy system, diffusion of an atomic species is mainly driven by vacancy mechanism. The incorporation of the vacancy mechanism into PPM formalism, however, is not readily achieved, since the abundant freedom of microscopic path of atomic movement demands intractable number of variational parameters. The present study is, therefore, limited to a simple spin kinetics, known as Glauber dynamics [14] for which flipping events at fixed lattice points drive the phase transition. Hence, the present study for a spin system is regarded as a precursor to an alloy kinetics. The limitation of the model is critically examined and pointed out in the subsequent sections. 

In the PPF, the first factor Pi describes the statistical average of non-correlated spin fiip events over entire lattice points, and the second factor P2 is the conventional thermal activation factor. Hence, the product of P and P2 corresponds to the Boltzmann factor in the free energy and gives the probability that on<= of the paths specified by a set of path variables occurs. The third factor P3 characterizes the PPM. One may see the similarity with the configurational entropy term of the CVM (see eq.(5)), which gives the multiplicity, i.e. the number of equivalent states. In a similar sense, P can be viewed as the number of equivalent paths, i.e. the degrees of freedom of the microscopic evolution from one state to another. As was pointed out in the Introduction section, mathematical representation of P3 depends on the mechanism of elementary kinetics. It is noted that eqs.(8)-(10) are valid only for a spin kinetics. 

The one dimensional rules given in equations 8.105 and 8.106 can be readily generalized to a d dimensional Euclidean lattice. Let T] r, t) be the d dimensional analogue of the one dimensional local slope at lattice point r at time Addition of sand is then generated by the rule... 

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