Моделирование структур гцк решеток для расчета параметров ближнего порядка

Abstract

Program that allows to calculate the parameters of short-range order of the bcc, fcc and simple cubic lattices has been developed. The verification program was carried for the two structures (TiAl3 and Cu3Au). The values of the short-range order parameters for the first two coordination spheres agree with the theoretically expected values, and at the same time are different for the two studied structures. Also, the influence on the value of short range order parameters with the appearance in an ideal material short-range ordering structure was investigated. It is shown that only a change in position from 2 to 6 atoms of 108 reduces the modulus values of short range order parameters for the first and second coordination spheres at preservation its sign. This confirms that the short-range order parameter values determined by the relative location of the atoms in the structure, rather than their concentration.