α-Fe和γ-Fe长程F-S势的分子动力学模拟.pdfVIP

物理化学学报(Wuli Huaxue Xuebao) May Acta Phys. Chim. Sin., 2007, 23(5) ：779-785 779 [Note] Fe 酌 Fe 长程F S 势的分子动力学模拟 江伟 张先明 吴永全 王秀丽 郑少波 蒋国昌 ( 海大学材料科学与工程学院, 海市钢铁冶金重点实验室, 上海 200072) 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 Fe 和酌 Fe 的最优参数分别为, 着= 0.2453, a=0.28664 nm, n=7, m=4, c=7.7525 和着=0.0006, a=0.36467 nm, n=15, m=4, c=1104.7351. 用所推导的势参 数对常压下不同温度时 Fe 和酌 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, 明所推导的长 程F S 势函数参数适用于 Fe 和酌 Fe 的MD 模拟. 关键词： 长程F S 势; Fe; 酌 Fe; 微观结构 中图分类号： O641; TF01 MD Simulation of Fe and 酌 Fe with Long range F S Potential CHENG Jiang Wei ZHANG Xian Ming WU Yong Quan WANG Xiu Li ZHENG Shao Bo JIANG Guo Chang (Shanghai Enhanced Laboratory of Ferrometallurgy, School of Material Science and Engineering, Shanghai University, Shanghai 2000 72, P. R. China) Abstract ： Several sets of long range F S potential parameters for Fe and 酌 Fe were deduced according to the method introduced by Sutton et al., and the optima were determined as follows: 着=0.2453, a=0.28664 nm, n =7, m=4, c =7.7525 for Fe and 着=0.0006, a =0.36467 nm, n =15, m =4, c =1104.7351 for 酌 Fe. Accordingly, the isothermal isobaric MD simulations were carried out with the set of optimal parameters for Fe and 酌 Fe at different temperatures in barometric condition. The most scale agreements between simulations and experiments both for microstructures a