Elastic constants crystal structure

In crystals with the LI2 structure (the fcc-based ordered structure), there exist three independent elastic constants-in the contracted notation, Cn, C12 and 044. A set of three independent ab initio total-energy calculations (i.e. total energy as a function of strain) is required to determine these elastic constants. We have determined the bulk modulus, Cii, and C44 from distortion energies associated with uniform hydrostatic pressure, uniaxial strain and pure shear strain, respectively. The shear moduli for the 001 plane along the [100] direction and for the 110 plane along the [110] direction, are G ooi = G44 and G no = (Cu — G12), respectively. The shear anisotropy factor, A = provides a measure of the degree of anisotropy of the electronic charge... 

Computer simulations therefore have several inter-related objectives. In the long term one would hope that molecular level simulations of structure and bonding in liquid crystal systems would become sufficiently predictive so as to remove the need for costly and time-consuming synthesis of many compounds in order to optimise certain properties. In this way, predictive simulations would become a routine tool in the design of new materials. Predictive, in this sense, refers to calculations without reference to experimental results. Such calculations are said to be from first principles or ab initio. As a step toward this goal, simulations of properties at the molecular level can be used to parametrise interaction potentials for use in the study of phase behaviour and condensed phase properties such as elastic constants, viscosities, molecular diffusion and reorientational motion with maximum specificity to real systems. Another role of ab initio computer simulation lies in its interaction... 

The Helfrich-Prost model was extended in a pair of papers by Ou-Yang and Liu.181182 These authors draw an explicit analogy between tilted chiral lipid bilayers and cholesteric liquid crystals. The main significance of this analogy is that the two-dimensional membrane elastic constants of Eq. (5) can be interpreted in terms of the three-dimensional Frank constants of a liquid crystal. In particular, the kHp term that favors membrane twist in Eq. (5) corresponds to the term in the Frank free energy that favors a helical pitch in a cholesteric liquid crystal. Consistent with this analogy, the authors point out that the typical radius of lipid tubules and helical ribbons is similar to the typical pitch of cholesteric liquid crystals. In addition, they use the three-dimensional liquid crystal approach to derive the structure of helical ribbons in mathematical detail. Their results are consistent with the three conclusions from the Helfrich-Prost model outlined above. 

According to the model, a perturbation at one site is transmitted to all the other sites, but the key point is that the propagation occurs via all the other molecules as a collective process as if all the molecules were connected by a network of springs. It can be seen that the model stresses the concept, already discussed above, that chemical processes at high pressure cannot be simply considered mono- or bimolecular processes. The response function X representing the collective excitations of molecules in the lattice may be viewed as an effective mechanical susceptibility of a reaction cavity subjected to the mechanical perturbation produced by a chemical reaction. It can be related to measurable properties such as elastic constants, phonon frequencies, and Debye-Waller factors and therefore can in principle be obtained from the knowledge of the crystal structure of the system of interest. A perturbation of chemical nature introduced at one site in the crystal (product molecules of a reactive process, ionized or excited host molecules, etc.) acts on all the surrounding molecules with a distribution of forces in the reaction cavity that can be described as a chemical pressure. 

We have omitted discussing such interesting properties of liquid-crystal solutions as the Frank elastic constants, the Leslie viscosity coefficients, cholesteric pitch, textured structure (or defects), and rheo-optics. Some of them are reviewed in recent literature [8,167], but the level of their experimental and theoretical studies still remains largely qualitative. 

The coefficients Cn are called elasticity constants and the coefficients Su elastic compliance constants (Azaroff, 1960). Generally, they are described jointly as elasticity constants and constitute a set of strictly defined, in the physical sense, quantities relating to crystal structure. Their experimental determination is impossible in principle, since Cu = (doildefei, where / i, and hence it would be necessary to keep all e constant, except et. It is easier to satisfy the necessary conditions for determining Young s modulus E, when all but one normal stresses are constant, since... 

However, in a cubic structure the value of G will be equal to C44 only when slip is on the 110 <001> slip system (Kelly et al 2000). In rocksalt-structured nitrides and carbides, slip in indentation at room temperature occurs on the 110 <110> slip system (Williams and Schaal, 1962 Molina-Aldareguia etal., 2002). The appropriate value of 6 is related to the different single crystal elastic constants, cy, by... 

This simple model is sufficient to reproduce properties such as crystal structure, vibrational frequencies, dispersion curves, and elastic constants [40-43], These calculations were applied also to other organized media such as monolayer gaseous films on graphite [44,45], liquid crystals, and Langmuir Blodgett films. 

The application of an electric field above the threshold value results in a reorientation of the nematic liquid crystal mixture, if the nematic phase is of negative dielectric anisotropy. The optically active dopant then applies a torque to the nematic phase and causes a helical structure to be formed in the plane of the display. The guest dye molecules are also reoriented and, therefore, the display appears coloured in the activated pixels. Thus, a positive contrast display is produced of coloured information against a white background. The threshold voltage is dependent upon the elastic constants, the magnitude of the dielectric anisotropy, and the ratio of the cell gap to the chiral nematic pitch ... 

Marangoni s group has since advanced the fractal theory applying Shih et al. s weak link regime with Vreeker s rheological findings to develop a fractal theory for fat crystal networks. Fat crystal networks are considered as cross-linked fractal clusters formed by aggregating fat crystals. Self-similarity is assumed to exist within the clusters, from the primary fat crystals to the clusters. If the force-constant of the links between micro structures was expressed as k/, then the macroscopic elastic constant K (in one dimension) of the network could be modeled as ... 

This is undertaken by two procedures first, empirical methods, in which variable parameters are adjusted, generally via a least squares fitting procedure to observed crystal properties. The latter must include the crystal structure (and the procedure of fitting to the structure has normally been achieved by minimizing the calculated forces acting on the atoms at their observed positions in the unit cell). Elastic constants should, where available, be included and dielectric properties are required to parameterize the shell model constants. Phonon dispersion curves provide valuable information on interatomic forces and force constant models (in which the variable parameters are first and second derivatives of the potential) are commonly fitted to lattice dynamical data. This has been less common in the fitting of parameters in potential models, which are onr present concern as they are required for subsequent use in simulations. However, empirically derived potential models should always be tested against phonon dispersion curves when the latter are available. 

Cohen, A. J., and R. G. Gordon (1975). Theory of the lattice energy, equilibrium structure, elastic constants, and pressure-induced phase transitions in alkali-halide crystals. Phys. Rev. B12, 3228 1. 

We have considered MOFs with face-centered cubic (FCC), simple cubic (SC) or body-centered cubic (BCC catenated) crystal structures. The electronic properties have been analyzed for the FCC unit cells only. The bulk moduli B were calculated from the elastic constants, which have been obtained by calculating the total energy change after applying a suitable strain to the system. Furthermore, we have employed molecular dynamics (MD) simulations to check the thermal stability of the MOFs. 

Fig. 3 Lowest electronic states (a) for DyV04 crystal, temperature dependence of the energy gap between ground and excited doublets (b) (for comparison Raman scattering results are shown for the DyAs04 crystal with similar electronic and crystal structures), and the ultrasonic measurements (c) of the elastic constant Ci = l/2(Cn-Ci2) for DyV04 crystal...

---