Prediction of dislocation cores in aluminum from density functional theory.
Prediction of dislocation cores in aluminum from density functional theory.
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DOI：
10.1103/physrevlett.100.045507
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发表时间：
2008-01
影响因子：
8.6
通讯作者：
C. Woodward;D. Trinkle;Louis G. Hector;D. Olmsted
中科院分区：
文献类型：
--
作者：
C. Woodward;D. Trinkle;Louis G. Hector;D. Olmsted
采用密度泛函理论和柔性边界条件方法计算了铝中孤立螺型和刃型位错核的应变场。Nye张量密度等值线和微分位移场被用来精确地约束Shockley部分分离距离。我们的结果5-7.5 A（螺旋）和7.0-9.5 A（边缘）消除了以前基于Peierls-Nabarro和原子方法的结果所产生的不确定性。有利的协议的预测核心有限的实验测量表明，需要量子力学处理的位错核心。
The strain field of isolated screw and edge dislocation cores in aluminum are calculated using density-functional theory and a flexible boundary condition method. Nye tensor density contours and differential displacement fields are used to accurately bound Shockley partial separation distances. Our results of 5-7.5 A (screw) and 7.0-9.5 A (edge) eliminate uncertainties resulting from the wide range of previous results based on Peierls-Nabarro and atomistic methods. Favorable agreement of the predicted cores with limited experimental measurements demonstrates the need for quantum mechanical treatment of dislocation cores.