Structure identification methods for atomistic simulations of crystalline materials

DOI10.1088/0965-0393/20/4/045021arXiv1202.5005MaRDI QIDQ6231193FDOQ6231193

Authors: Alexander Stukowski 

Publication date: 22 February 2012

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.

This page was built for publication: Structure identification methods for atomistic simulations of crystalline materials

Report a bug (only for logged in users!)Click here to report a bug for this page (MaRDI item Q6231193)