物理化学学报 >> 2007, Vol. 23 >> Issue (05): 779-785.doi: 10.3866/PKU.WHXB20070531

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α-Fe和γ-Fe长程F-S势的分子动力学模拟

程江伟; 张先明; 吴永全; 王秀丽; 郑少波; 蒋国昌   

  1. 上海大学材料科学与工程学院, 上海市钢铁冶金重点实验室, 上海 20007
  • 收稿日期:2006-08-30 修回日期:2007-01-05 发布日期:2007-04-28
  • 通讯作者: 吴永全 E-mail:yqwu@staff.shu.edu.cn; yqwu@shu.edu.cn

MD Simulation of α-Fe and γ-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   

  1. Shanghai Enhanced Laboratory of Ferrometallurgy, School of Material Science and Engineering, Shanghai University, Shanghai 200072, P. R. China
  • Received:2006-08-30 Revised:2007-01-05 Published:2007-04-28
  • Contact: WU Yong-Quan E-mail:yqwu@staff.shu.edu.cn; yqwu@shu.edu.cn

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=0.28664 nm, n=7, m=4, c=7.7525 和ε=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.

关键词: 长程F-S势, α-Fe, γ-Fe, 微观结构

Abstract: 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 carried 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 interfacial dynamics between metal and oxide.

Key words: Long-range F-S potential, α-Fe, γ-Fe, Microscopic structure

MSC2000: 

  • O641