Simulation of pair and three-particle correlations in a binary solid solution with a hexagonal lattice

Abstract

The correlations revealed in an AyB1 −y disordered solid solution in which atoms occupy sites in the planar hexagonal lattice are investigated. It is demonstrated that pair correlations in the first coordination shell necessarily result in the appearance of pair correlations in the second and subsequent coordination shells. These induced pair correlations decay to the tenth coordination shell. The atomic ordering in solid solutions of all compositions is studied using the computer simulation. It is shown that, within the limits of computational error, the functional dependence between the pair correlation parameter of the first coordination shell and the parameters of the induced pair correlations in the second to ninth coordination shells is described by a third-degree polynomial. The results of the computer simulation of three-particle correlations are in agreement with the analytical solution for the corresponding correlations in the first coordination shell of the hexagonal lattice.