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.
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