Characterization and atomic modeling of an asymmetric grain boundary
Characterization and atomic modeling of an asymmetric grain boundary
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DOI：
10.1103/physrevb.84.195319
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发表时间：
2011-11-23
影响因子：
3.7
通讯作者：
Ikuhara, Yuichi
中科院分区：
文献类型：
--
作者：
Lee, Hak-Sung;Mizoguchi, Teruyasu;Ikuhara, Yuichi
晶界(GB)对材料的性能有重要影响。为了研究银河系的现象，人们研究了许多模型边界，通常是对称的倾斜银河系。然而，对称倾斜金字塔的几何形状过于有限，不能很好地描述多晶材料中常见的界面现象。因此，一种将密度泛函理论(DFT)应用于非对称GBs的方法一直是人们所期望的。在这里，我们提出了一种简单的几何方法和一个新的双表面GB模型，这使得刻画非对称倾斜GB和计算GB能量成为可能。我们的方法可以推广到各种材料中的其他几何不对称界面的研究。因此，该技术为非对称界面的DFT相关研究铺平了道路。
Grain boundaries (GBs) significantly affect the properties of materials. In an effort to examine the phenomena at GBs, many model boundaries, typically symmetric tilt GBs, have been investigated. However, the geometries of symmetric tilt GBs are too restricted to represent commonly occurring interface phenomena properly in polycrystalline materials. Thus, a method of applying density functional theory (DFT) to asymmetric GBs has long been desired. Here, we present a simple geometric method and a new GB model with two surfaces which make it possible to characterize an asymmetric tilt GB and calculate the GB energetics. Our method can be extended to study other geometric asymmetric interfaces in various materials. The proposed technique thus paves the way for DFT-related studies of asymmetric interfaces.