Journal
SCIENCE CHINA-TECHNOLOGICAL SCIENCES
Volume 53, Issue 9, Pages 2328-2332Publisher
SCIENCE PRESS
DOI: 10.1007/s11431-010-4053-x
Keywords
molecular dynamics; NRTL (non-random-two-liquid) equation; diffusion coefficient; partial pair correlation function
Funding
- National Natural Science Foundation of China-Yunnan United Foundation [U0837604]
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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.
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