Acta Phys. -Chim. Sin. ›› 2007, Vol. 23 ›› Issue (05): 779-785.doi: 10.3866/PKU.WHXB20070531

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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

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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