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Structure identification methods for atomistic simulations of crystalline materials
Open accessAbstract
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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Cited by
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Metadata
- Authors
- Stukowski, A.
- Venue
- Modelling and Simulation in Materials Science and Engineering
- Publisher
- IOP Publishing
- Published
- 2012-05-28
- Volume
- 20
- Issue
- 4
- Pages
- 045021
- ISSN
- 0965-0393 (ISSN-L)
- 1361-651X
- OpenAlex
- W2052505287
- Cited by
- 1,509
- References
- 0
- FWCI
- 10.57
- Type
- journal article
- Language
- en
- Open access
- bronze
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- Stukowski, A. (2012). Structure identification methods for atomistic simulations of crystalline materials. Modelling and Simulation in Materials Science and Engineering. https://doi.org/10.1088/0965-0393/20/4/045021
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