Comparison of computer simulated and theoretical tracer diffusion coefficients for a strictly regular solution model of a concentrated alloy

Abstract

The tracer diffusion coefficients for a strictly regular solution model of a binary f.c.c. alloy with a very small vacancy content have been calculated by Monte Carlo simulations of the tracer correlation factors, mean jump frequencies and vacancy availability factors. Results have been compared with a theoretical expression due to Stolwijk for the correlation factor, expressions due to Kikuchi and Sato for the jump frequency and vacancy availability factor and the expression for the diffusion coefficient obtained by combining these theoretical results. The agreement is good above critical solution temperature. At the lower temperatures studied isotherms of tracer diffusion coefficient versus concentration show a maximum for both simulated and theoretical results.