Lattice spacings

Because (k) = (k + G), a knowledge of (k) within a given volume called the Brillouin zone is sufficient to detennine (k) for all k. In one dimension, G = Imld where d is the lattice spacing between atoms. In this case, E k) is known once k is detennined for -%ld < k < %ld. (For example, m the Kronig-Peimey model (fignre Al.3.6). d = a + b and/rwas defined only to within a vector 2nl a + b).) In tlnee dimensions, this subspace can result in complex polyhedrons for the Brillouin zone. 

A simple illustrative example of reciprocal space is that of a 2D square lattice where the vectors a and b are orthogonal and of length equal to the lattice spacing, a. Here a and b are directed along the same directions as a and b respectively and have a length 1/a... 

Dislocations are characterized by the Burgers vector, which is the exua distance covered in traversing a closed loop around die core of the dislocation, compared with the conesponding distance traversed in a normal lattice, and is equal to about one lattice spacing. This circuit is made at right angles to the dislocation core of an edge dislocation, but parallel to the core of a screw dislocation. 

How many atoms must be included in a three-dimensional molecular dynamics (MD) calculation for a simple cubic lattice (lattice spacing a = 3 x 10 ° m) such that ten edge dislocations emerge from one face of the cubic sample Assume a dislocation density of N = 10 m . ... 

JCPDS-ICDD Elemental and Lattice Spacing Index ilDDO). This index is available from JCPDS-International Centre for Diffraction Data, 1601 Park Lane Swarthmore, PA 19081. 

The alloys of from 30% to 40% nickel in iron are noted for their unusual volumetric behavior. For example, it is well known that the thermal expansion of these alloys is anomalously low, with the Invar composition (36-wt% Ni) having a thermal expansion close to zero at room temperature. Furthermore, the atmospheric pressure compressibilities are anomalously large, whereas the atomic lattice spacing and density data show strong departures from Vegard s law in this same composition range. 

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 solution for the discretized model of the continuous functional is obtained with a certain accuracy which depends on the value of the lattice spacing h and the number of points N. The accuracy of our results is checked by calculating the free energy and the surface area of (r) = 0 for a few different sizes of the lattice. The calculation of the free energy is done with sufficient accuracy for N = 129, which results in over 2 million points per unit cell. The calculation of the surface area of (r) = 0 is sufficiently accurate even for a smaller lattice size. 

The GL2 structure suggests that one can generate arbitrary n-tuply continuous structures. It is only necessary to set the cell length sufficiently large. We have not attempted to generate such structures because, due to the limits imposed by computer memory and processor speed, the lattice spacing would be too big for a given size of the lattice to obtain a reasonable accuracy. 

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... 

Monte Carlo simulations have been done on the TV x x cubic lattice (TV = 27) with the lattice spacing h = 0.8 [47,49] for a bulk system. The usual temperature factor k T is set to 1, since it only sets the energy scale. The following periodic boundary conditions are used = [Pg.714]

In this paper, the electronic structure of disordered Cu-Zn alloys are studied by calculations on models with Cu and Zn atoms distributed randomly on the sites of fee and bcc lattices. Concentrations of 10%, 25%, 50%, 75%, and 90% are used. The lattice spacings are the same for all the bcc models, 5.5 Bohr radii, and for all the fee models, 6.9 Bohr radii. With these lattice constants, the atomic volumes of the atoms are essentially the same in the two different crystal structures. Most of the bcc models contain 432 atoms and the fee models contain 500 atoms. These clusters are periodically reproduced to fill all space. Some of these calculations have been described previously. The test that is used to demonstrate that these clusters are large enough to be self-averaging is to repeat selected calculations with models that have the same concentration but a completely different arrangement of Cu and Zn atoms. We found differences that are quite small, and will be specified below in the discussions of specific properties. 

While the c/a ratio deviates only by about 2% from one, it is not ideal and this has significant consequences for the pseudotwin and 120° rotational fault. It results in a misfit at these interface which is compensated by a network of misfit dislocations (Kad and H2izzledine 1992). In contrast, the non-ideal c/a ratio does not invoke any misfit at ordered twins. However, the misfit dislocations present at interfaces are about fifty lattice spacings apart and thus there are large areas between them where the matching of the lamellae is coherent. The structures and... 

Pearson, W. B., 1967, " Handbook of Lattice Spacings and Structures of Metals and Alloys", Pergamon Press, Oxford. 

---