期刊
MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING
卷 20, 期 4, 页码 -出版社
IOP PUBLISHING LTD
DOI: 10.1088/0965-0393/20/4/045021
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资金
- US Department of Energy by Lawrence Livermore National Laboratory [DE-AC52-07NA27344]
We discuss existing and new computational analysis techniques to classify local atomic arrangements in large-scale atomistic computer simulations of crystalline solids. This article includes a performance comparison of typical analysis algorithms such as common neighbor analysis (CNA), centrosymmetry analysis, bond angle analysis, bond order analysis and Voronoi analysis. In addition we propose a simple extension to the CNA method that makes it suitable for multi-phase systems. Finally, we introduce a new structure identification algorithm, the neighbor distance analysis, which is designed to identify atomic structure units in grain boundaries.
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