Comparison of interaction between Cu precipitate and vacancy in Fe using first-principle calculations and empirical N-body potential calculations
Comparison of interaction between Cu precipitate and vacancy in Fe using first-principle calculations and empirical N-body potential calculations
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DOI：
10.1016/j.commatsci.2009.09.020
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发表时间：
2009-12
影响因子：
3.3
通讯作者：
Koichi Sato;T. Ihara;H. Sakurai;T. Yoshiie;Qiu Xu
中科院分区：
文献类型：
--
作者：
Koichi Sato;T. Ihara;H. Sakurai;T. Yoshiie;Qiu Xu
体心立方（bcc）铜沉淀物进行了研究，使用经验N-体势拟合面心立方（fcc）铜的实验值，并使用第一性原理计算，并将这些面心立方经验势的bcc铜沉淀物的有效性进行了检查。比较了两种方法计算的体心立方结构Fe、面心立方结构Cu和体心立方结构Cu的原子间距、结合能和原子体积。两种计算的原子距离的大小相关性不同。在Fe-Cu合金系统的空位形成能的两个计算进行了比较，空位形成能的空位位置的依赖性被发现是相同的两个计算时，缺陷结构完全放松。
Body-centered cubic (bcc) Cu precipitates were investigated using empirical N-body potentials fitted to experimental values of face-centered cubic (fcc) Cu and using first-principle calculations, and the validity of applying these fcc empirical potentials to bcc Cu precipitates was examined. The atomic distance, cohesive energy and atomic volume in bcc Fe, fcc Cu and bcc Cu for the two calculations were compared. The magnitude correlation of the atomic distance was different for the two calculations. The vacancy formation energy in an Fe–Cu alloy system for the two calculations was compared and the dependence of the vacancy formation energy on the vacancy position was found to be the same for both calculations when the defect structure was fully relaxed.