English

Structure identification methods for atomistic simulations of crystalline materials

Materials Science 2012-06-13 v2 Mathematical Physics math.MP

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.

Keywords

Cite

@article{arxiv.1202.5005,
  title  = {Structure identification methods for atomistic simulations of crystalline materials},
  author = {Alexander Stukowski},
  journal= {arXiv preprint arXiv:1202.5005},
  year   = {2012}
}
R2 v1 2026-06-21T20:23:37.930Z