作者
Cemal Engin, Luis Sandoval, Herbert M Urbassek
发表日期
2008/4/1
期刊
Modelling and Simulation in Materials Science and Engineering
卷号
16
页码范围
035005
出版商
IOP Publishing
简介
By calculating free energies, several published interatomic interaction potentials for iron are investigated with respect to the stability of the low-temperature bcc phase and the high-temperature fcc phase. These are empirical many-body potentials for use in atomistic simulation. We find that in all of these potentials—except one—the bcc phase is the stable crystal structure for all temperatures up to the melting point. However, several potentials exhibit a metastable fcc phase in the sense that the fcc structure corresponds to a local minimum of the free energy.
引用总数
200920102011201220132014201520162017201820192020202120222023202455446828271061422
学术搜索中的文章
C Engin, L Sandoval, HM Urbassek - Modelling and Simulation in Materials Science and …, 2008