格子(音乐)
扭转
接口(物质)
晶界
翻译(生物学)
指数函数
流离失所(心理学)
边值问题
曲面(拓扑)
固定费用
材料科学
物理
计算机科学
化学
几何学
分子物理学
数学
数学分析
热力学
结晶学
接触角
量子力学
信使核糖核酸
基因
微观结构
心理治疗师
生物化学
坐滴法
声学
心理学
作者
Yoyo Hinuma,Ichigaku Takigawa,Masanori Kohyama,Shingo Tanaka
出处
期刊:AIP Advances
[American Institute of Physics]
日期:2021-11-01
卷期号:11 (11)
被引量:3
摘要
Automated generation of reasonable atomic-level interface models, for example, at a grain boundary, is generally computationally intensive partly because of the three degrees of freedom in a rigid-body translation (RBT) of one side of the interface against the other. We propose an algorithm to obtain reasonable interface models using as few first-principles calculations as possible. The valence charge densities of two surface slabs constituting the interface are calculated using first-principles calculations. The surface charge densities are filtered with an exponential function using a parameter λ to obtain the reaction front. Models where the overlap of filtered charge densities between the two slabs takes a local maximum are adopted as initial models with desirable RBTs, which are then relaxed using first-principles calculations to obtain a reasonable interface model. The proposed algorithm successfully generated reasonable initial models for three out of three orientations in 75% of homointerfaces of body-centered cubic, face-centered cubic, and hexagonal close-packed non-magnetic elementary metals. For the Al {001} Σ5 twist grain boundary, the present algorithm also reproduced γ-surface features of RBTs showing correct displacement shift complete lattice periodicity. Further modifications and improvements to this method are expected to accelerate automated interface model generation from a previously unexplored approach.
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