Development of an interatomic potential for phosphorus impurities in α-iron
Development of an interatomic potential for phosphorus impurities in α-iron
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DOI：
10.1088/0953-8984/16/27/003
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发表时间：
2004-07-14
影响因子：
2.7
通讯作者：
Barashev, AV
中科院分区：
文献类型：
--
作者：
Ackland, GJ;Mendelev, MI;Barashev, AV
我们提出了铁磷体系的原子间势的推导主要基于从头算数据。该系统的可转移性是非常有问题的，其潜力专门用于解决含低浓度磷原子的铁的辐射损伤和点缺陷问题。一些初步的分子动力学计算表明，P对点缺陷迁移有很强的影响。
We present the derivation of an interatomic potential for the iron-phosphorus system based primarily on ab initio data. Transferability in this system is extremely problematic, and the potential is intended specifically to address the problem of radiation damage and point defects in iron containing low concentrations of phosphorus atoms. Some preliminary molecular dynamics calculations show that P strongly affects point defect migration.