A method for calculating the mutual-diffusion coefficients of a binary alloy was proposed. Firstly, the self-diffusion coefficient of the constituent element was calculated by using the molecular dynamics method, the thermodynamic factor of the alloy was obtained from the non-random two-liquid equation and the mutual-diffusion coefficient was then obtained using the Darken formula. Using this method, the mutual-diffusion coefficients of Pb-Mg alloy with various Pb contents were calculated. The calculated values were compared with the available experimental ones and the reason for the maximum mutual-diffusion coefficient appearing at 33.3at%Pb was considered. The partial pair correlation function and partial coordination number were calculated in order to analyze the effect of the melt structure upon the mutual-diffusion coefficient.

Molecular Dynamics Simulation on Diffusion Properties of Pb-Mg Alloy. Liu, Y., Jia, G., Yang, B.: Science China Technological Sciences, 2010, 53[9], 2328-32