articleModelling and Simulation in Materials Science and EngineeringMay 28, 2012GREEN OA

Structure identification methods for atomistic simulations of crystalline materials

ASAlexander Stukowski

Lawrence Livermore National Laboratory

Indexed inarxivcrossref

Abstract

Here, 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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Authors

1
  • AS
    Alexander StukowskiCorresponding

    Lawrence Livermore National Laboratory

Topics & keywords

Topics
Keywords
  • Voronoi diagram
  • Simple (philosophy)
  • k-nearest neighbors algorithm
  • Extension (predicate logic)
  • Identification (biology)
  • Order (exchange)
  • Molecular dynamics
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