| Note |
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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 |
| Shanghai Enhanced Laboratory of Ferrometallurgy, School of Material Science and Engineering, Shanghai University, Shanghai 200072, P. R. China |
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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.
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Received: 30 August 2006
Published: 21 April 2007
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Corresponding Authors:
WU Yong-Quan
E-mail: yqwu@staff.shu.edu.cn; yqwu@shu.edu.cn
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