液态Pb-Cu合金结构与扩散性质的分子动力学模拟

Molecular Dynamics Simulation on Structural and Transport Properties of Binary Liquid Pb-Cu Alloy

通过分子动力学方法模拟液态Pb-Cu合金的熔体结构,得到液态合金的对相关函数曲线、配位数和相关半径,并用于分析合金熔体内部的结构。同时将NRTL方程与分子动力学方法结合,提出一种计算合金互扩散系数的新方法,使用该方法计算得到了Pb-Cu合金的自扩散与互扩散系数,并分析了熔体结构对合金扩散性质的影响。

The structure of binary Pb-Cu liquid was studied using molecular dynamics simulation method. The pair distribution function, coordination number and coordination radius were calculated to analyze the melt structure. By combining the molecular dynamics method and NRTL equation, a new method of computing the mutual diffusion coefficients was obtained. The self and mutual diffusion coefficients of Pb-Cu melt were computed with this method. Moreover the effect of the melt structure on diffusion coefficients was analyzed.