期刊
PHYSICAL REVIEW LETTERS
卷 95, 期 7, 页码 -出版社
AMERICAN PHYSICAL SOC
DOI: 10.1103/PhysRevLett.95.075702
关键词
-
Atomistic simulations of alloys at the empirical level face the challenge of correctly modeling basic thermodynamic properties. In this Letter we propose a methodology to generalize many-body classic potentials to incorporate complex formation energy curves. Application to Fe-Cr allows us to correctly predict the order vs segregation tendency in this alloy, as observed experimentally and calculated with ab initio techniques, providing in this way a potential suitable for radiation damage studies.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据