Intermolecular forces and equation of state for solid molecular in pseudoharmonic approximation

Abstract

An analytical and numerical expression for intermoleeular potentials appropriate for solid molecular are given in harmonic and pseudoharmonic approximations.The given potentials ate used to eompute the internal energy, the speeffie hcat and the coefficient of the linear thermal expansion for atoms crystallize in a faee eentred cubic lattice and in a body-centred cubie lattice.

Physical properties of Ni fcc lattice in terms of the self-consistent phonon theory

“…Pairwise additive central potential functions are widely applied to various problems related to the description of the solid state [1]. Usually, the pair potential functions contain two or more adjustable parameters [2,3]. In determining the parameters of potential energy function ϕ(r ) use is commonly made of the following experimental data [4,5]: the second virial coefficient, the Joule-Thomson coefficient, the coefficient of viscosity and the zero-point properties of the crystal [6,7]-the lattice constant, sublimation energy, compressibility and Debye characteristic temperature.…”

Pseudoharmonic effect of phonons in electrical resistivity

“…The best agreement of values calculated for e( T) in pseudoharmonic approach with experiment was obtained for the Rydberg interatomic potential. This function, used early t o describe the thermodynamic functions in the pseudoharmonic approximation, gave quite good results [ 5 ] , too. For these reasons it seems to us that this correction should not really be neglected in calculations of the transport properties and we would like to remark that the pseudoharmonic approach to the problems in question lead to a very useful method of taking the anharmonic effects into account.…”