Monte Carlo simulation of diffusion in ternary alloys based on fcc lattice

Abstract

There is an extensive literature on atomistic modeling of the structure and properties of binary alloys, but for multicom-ponent alloys, despite their widespread use, much less work has been done. The widely used molecular dynamics method analyzes time intervals of the order of a nanosecond and therefore it is not applicable to the analysis of such slow processes as diffusion and does not allow one to model order-disorder phase transitions. Such a possibility is provided by the Monte Carlo method, which simulates diffusion by the vacancy mechanism. This paper presents a theoretical model that allows one to study diffusion processes in ternary alloys based on an fcc lattice assuming the model of hard coordination spheres. The influence of the third component on the structure and energy of the alloy is shown.