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Citation: 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 Physico-Chimica Sinica, ;2007, 23(05): 779-785. doi: 10.3866/PKU.WHXB20070531 shu

MD Simulation of α-Fe and γ-Fe with Long-Range F-S Potential

1.
Shanghai Enhanced Laboratory of Ferrometallurgy, School of Material Science and Engineering, Shanghai University, Shanghai 200072, P. R. China

Received Date: 30 August 2006
Available Online: 21 April 2007

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.
- Long-range F-S potential; α-Fe; γ-Fe; Microscopic structure
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