Identification of crystal structures in atomistic simulation by predominant common neighborhood analysis
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- 作者：Ali Radhi ; ali.radhi@mail.utoronto.ca" class="auth_mail" title="E-mail the corresponding author ; Kamran Behdinan
- 关键词：Common Neighbor Analysis ; Centrosymmetry ; Common neighborhood parameter ; Atomic description
- 刊名：Computational Materials Science
- 出版年：2017
- 出版时间：January 2017
- 年：2017
- 卷：126
- 期：Complete
- 页码：182-190
- 全文大小：3384 K
文摘
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A simple approach towards identification of arbitrary crystal structures is proposed.
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Performance of the method improves phase detection with a higher sensitivity.
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Performance of method improves with common second neighboring of binary structure.
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Centrosymmetry of complex structures is identified regardless of atomic species.
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Dislocation, free surfaces and phases are extracted with enhanced tolerance range.