Formation of a bistructure of a solid in a computer experiment

Description of the geometry of crystals with a hexagonal close-packed structure based on pair interaction potentials

“…The ratios of the elastic constants C 33 /C 11 calcu lated from expressions (10)- (13), (20), and (21) are presented in Table 2 in comparison with the experi mental data [26,27]. The values of the elastic con stants measured at the temperature of 4.2 K for all metals, except for Dy (298 K) and Er (81 K), are reported in [26], and the corresponding values obtained at room temperature are given in [27].…”

“…We intro duce the cut off radius a cut so that f(r) ≡ 0 for r > a cut . The spline potential can be constructed from a pair force interaction potential in different ways [2,20,21]. Since the stress tensor includes the interaction forces, we choose the type of potential which has the simplest expression for the forces [2] (10)…”

“…In the present paper, we consider the possibility of adequate descrip tion of HCP structures with the use of a pair force interaction potential which contains a small number of parameters, does not depend on the structure of the lattice of real HCP metals, and ensures their stable equilibrium. Under the conditions of the formulated problem, we use spline potentials in order to exclude atoms outside the so called cut off radius from con sideration [2,20,21]. For the chosen potential, we verify the stability and energetic favorability of the model.…”