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Acta Physico-Chimica Sinica  2007, Vol. 23 Issue (05): 779-785    DOI: 10.3866/PKU.WHXB20070531
Note     
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.

Key wordsLong-range F-S potential      α-Fe      γ-Fe      Microscopic structure     
Received: 30 August 2006      Published: 21 April 2007
MSC2000:  O641  
Corresponding Authors: WU Yong-Quan     E-mail: 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. Acta Physico-Chimica Sinica, 2007, 23(05): 779-785.

URL:

http://www.whxb.pku.edu.cn/Jwk_wk/wlhx/10.3866/PKU.WHXB20070531     OR     http://www.whxb.pku.edu.cn/Jwk_wk/wlhx/Y2007/V23/I05/779

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