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.

Keywords: Long-range F-S potential   α-Fe   γ-Fe   Microscopic structure  
Received: 2006-08-30 Accepted: 2007-01-05 Publication Date (Web): 2007-04-21
Corresponding Authors: WU Yong-Quan Email: yqwu@staff.shu.edu.cn; yqwu@shu.edu.cn


Cite this article: CHENG Jiang-Wei; ZHANG Xian-Ming; WU Yong-Quan; WANG Xiu-Li; ZHENG Shao-Bo; JIANG Guo-Chang. MD Simulation of α-Fe and γ-Fe with Long-Range F-S Potential[J]. Acta Phys. Chim. Sin., 2007,23 (05): 779-785.    doi: 10.3866/PKU.WHXB20070531