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Title: Structure identification methods for atomistic simulations of crystalline materials

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.
Authors:
 [1]
  1. Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
Publication Date:
OSTI Identifier:
1260491
Report Number(s):
LLNL-JRNL--505013
Journal ID: ISSN 0965-0393
Grant/Contract Number:
AC52-07NA27344
Type:
Accepted Manuscript
Journal Name:
Modelling and Simulation in Materials Science and Engineering
Additional Journal Information:
Journal Volume: 20; Journal Issue: 4; Journal ID: ISSN 0965-0393
Publisher:
IOP Publishing
Research Org:
Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)
Sponsoring Org:
USDOE
Country of Publication:
United States
Language:
English
Subject:
74 ATOMIC AND MOLECULAR PHYSICS; 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; 97 MATHEMATICS, COMPUTING, AND INFORMATION SCIENCE