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中文摘要：
根据Sutton等推导面心立方金属长程F—S势函数的方法推导得到α-Fe和γ-Fe的最优参数分别为，ε=0．2453，a=0．28664nnl，n=7，m=4，c=7．7525和ε=0．0006，a=0．36467nm，n=15，m=4，c=1104．7351．用所推导的势参数对常压下不同温度时α-Fe和γ-Fe的性质进行了分子动力学（MD）模拟，结果表明，计算得到的Fe的微观结构（径向分布函数，配位数，原子的配位状态）和宏观物性（线性膨胀，密度）都能与实验结果相吻合，说明所推导的长程F-S势函数参数适用于α—Fe和γ—Fe的MD模拟．
英文摘要：
Several sets of long-range F-S potential parameters for α-Fe and γ-Fe were deduced according to the method introduced by Sutton et al., and the optima were determined as follows： ε=0.2453, a=0.28664 nm, n=7, m=4, c=7.7525 for α-Fe and ε=0.0006, a=0.36467 nm, n=15, m=4, c=1104.7351 for γ-Fe. Accordingly, the isothermal- isobaric MD simulations were carded out with the set of optimal parameters for α-Fe and γ-Fe at different temperatures in barometric condition. The most-scale agreements between simulations and experiments both for microstructures and macroscopic properties strongly validate the application of this set of parameters to the MD simulation of α-Fe and γ- Fe, and further to the study of inteffacial dynamics between metal and oxide.
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