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arXiv · 1202.5005

Structure identification methods for atomistic simulations of crystalline materials

Alexander Stukowski
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Abstract

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, Centrosymmetry Analysis, Bond Angle Analysis, Bond Order Analysis, and Voronoi Analysis. In addition we propose a simple extension to the Common Neighbor Analysis method that makes it suitable for multi-phase systems. Finally, we introduce a new structure identification algorithm, the Neighbor Distance Analysis, that is designed to identify atomic structure units in grain boundaries.

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Alexander Stukowski. 2012-06-12. Structure identification methods for atomistic simulations of crystalline materials. https://doi.org/10.1088/0965-0393%2F20%2F4%2F045021

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