Atomistic approach to finding the dependence of potential energy and equilibrium lattice parameters for HCP-monocrystals on temperature

The method of specifying temperature for estimating the physical properties of monocrystals using the atomistic statics approach was considered. Thermal oscillations of atoms in the crystal lattice are emulating by imposed perturbations on every atom positions with prescribed amplitude A. The directions of the perturbations are homogeneously distributed in space. The frequency of atoms oscillations is considered as independent parameter of model that has to be identified as well as interatomic interaction potential parameters for each chosen material. The dependencies of potential energy per atom and two parameters of crystal lattice spacing on the perturbation amplitude A were found for HCP-monocrystals of several sizes.