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A new method to calculate mutual-diffusion coefficients of the binary alloy has been proposed in this report.At first self-diffusion coefficient of the constituent element was calculated using molecular dynamics method,thermodynamic factor of the alloy was got with the NRTL (non-random-two-liquid) equation,then mutual-diffusion coefficient was obtained with Darken formula.Using this method the mutual-diffusion coefficient of Pb-Mg alloy with different Pb content was calculated.The calculated values were compared with the available experimental ones and the reason of the maximal mutual-diffusion coefficient appearing at 33.3 at.%Pb was discussed.Partial pair correlation function and partial coordination number were calculated to analyze the effect of the melt structure on mutual-diffusion coefficient.
A new method to calculate mutual-diffusion coefficients of the binary alloys has been proposed in this report. At first self-diffusion coefficient of the constituent was was used using molecular dynamics method, thermodynamic factor of the alloy was got with the NRTL (non- random-two-liquid) equation, then mutual-diffusion coefficient was obtained with Darken formula. Using this method the mutual-diffusion coefficient of Pb-Mg alloy with different Pb content was calculated. calculated values were compared with the available experimental ones and the reason of the maximal mutual-diffusion coefficient appearing at 33.3 at.% Pb was discussed. Partially pair correlation function and partial coordination number were calculated to analyze the effect of the melt structure on mutual-diffusion coefficient.