MD simulation of α-Fe and γ-Fe with long-range F-S potential

被引：9

作者：

Cheng Jiang-Wei ^{[1
]}

Zhang Xian-Ming ^{[1
]}

Wu Yong-Quan ^{[1
]}

Wang Xiu-Li ^{[1
]}

Zheng Shao-Bo ^{[1
]}

Jiang Guo-Chang ^{[1
]}

机构：

[1] Shanghai Univ, Sch Mat Sci & Engn, Enhanced Lab Ferromet, Shanghai 200072, Peoples R China

来源：

ACTA PHYSICO-CHIMICA SINICA | 2007年 / 23卷 / 05期

关键词：

long-range F-S potential; alpha-Fe; gamma-Fe; microscopic structure;

D O I：

10.3866/PKU.WHXB20070531

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Several sets of long-range F-S potential parameters for alpha-Fe and gamma-Fe were deduced according to the method introduced by Sutton et al., and the optima were determined as follows: epsilon=0.2453, a=0.28664 nm, n=7, m=4, c=7.7525 for alpha-Fe and epsilon-0.0006, a=0.36467 rim, n=15, m=4, c=1104.7351 for gamma-Fe. Accordingly, the isothermalisobaric MD simulations were carried out with the set of optimal parameters for a-Fe and gamma-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 alpha-Fe and gamma-Fe, and further to the study of interfacial dynamics between metal and oxide.

引用

页码：779 / 785

页数：7

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