Extracting dislocations and non-dislocation crystal defects from atomistic simulation data
Extracting dislocations and non-dislocation crystal defects from atomistic simulation data
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DOI：
10.1088/0965-0393/18/8/085001
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发表时间：
2010-12-01
影响因子：
1.8
通讯作者：
Albe, Karsten
中科院分区：
文献类型：
--
作者：
Stukowski, Alexander;Albe, Karsten
我们描述了一种新的方法，用于从原子模拟数据中提取位错线在一个完全自动化的方式。位错提取算法（DXA）生成包含在任意晶体模型结构中的位错线的几何描述。伯格斯矢量是可靠的，和提取的位错网络满足伯格斯矢量守恒规则在每个节点。所有不能用一维位错线表示的剩余晶体缺陷（晶界、表面等）都输出为三角形表面。这种几何表示是理想的可视化复杂的缺陷结构，即使他们是不相关的位错活动。与最近提出的动态位错检测算法（奥达）相比，Stukowski（2010 Modeling Simul. Mater. Sci. Eng. 18 015012），新方法非常稳健。虽然奥达设计用于计算效率高的实时分析，但DXA方法即使在高度扭曲的晶体区域也能对位错线进行详细分析，因为它们发生在例如晶界附近或密集的位错网络中。
We describe a novel method for extracting dislocation lines from atomistic simulation data in a fully automated way. The dislocation extraction algorithm (DXA) generates a geometric description of dislocation lines contained in an arbitrary crystalline model structure. Burgers vectors are determined reliably, and the extracted dislocation network fulfills the Burgers vector conservation rule at each node. All remaining crystal defects (grain boundaries, surfaces, etc), which cannot be represented by one-dimensional dislocation lines, are output as triangulated surfaces. This geometric representation is ideal for visualization of complex defect structures, even if they are not related to dislocation activity. In contrast to the recently proposed on-the-fly dislocation detection algorithm (ODDA) Stukowski (2010 Modelling Simul. Mater. Sci. Eng. 18 015012) the new method is extremely robust. While the ODDA was designed for a computationally efficient on-the-fly analysis, the DXA method enables a detailed analysis of dislocation lines even in highly distorted crystal regions, as they occur, for instance, close to grain boundaries or in dense dislocation networks.