Method of molecular dynamics investigation of diffusion in solid solutions with consideration of ordering effects on the example of V50W50 and V90W10 alloys

Abstract This paper presents the development of methods for the theoretical study of diffusion processes in solid solutions based on molecular dynamics (MD), taking into account the effects of ordering. The influence of concentration and temperature on the features of diffusion characteristics in substitution alloys is studied using the example of solid solutions V50W50 and V90W10. Modeling has shown that the V-W ordering is associated with the separation of plates enriched with tungsten in the planes (100). Vanadium atoms are more mobile and the difference in diffusion coefficients decreases with the equalization of component concentrations and temperature increases.