Choice of the supercell with the optimum atomic configuration in simulation of disordered solid solutions

Different methods currently employed for choosing and analyzing model configurations of binary systems with isomorphous substitution in the sublattice were considered. A new more efficient algorithm was proposed for determining the most disordered atomic configuration of an arbitrary composition for a cell with any size. The algorithm was implemented in the form of a computer program which makes it possible to approach the most optimum topology of the arrangement of solid solution components over atomic positions. The program was tested using a number of binary systems and can be recommended for ab initio calculations and simulation with semiempirical methods. Moreover, this approach can be used to decompose complex experimental spectra of isomorphous mixtures which are difficult to interpret without recourse to model concepts regarding the local structure of multicomponent systems.