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      Structure identification methods for atomistic simulations of crystalline materials

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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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          Bond-orientational order in liquids and glasses

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            Multidimensional binary search trees used for associative searching

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              Molecular dynamics study of melting and freezing of small Lennard-Jones clusters

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                Author and article information

                Journal
                22 February 2012
                2012-06-11
                Article
                10.1088/0965-0393/20/4/045021
                1202.5005
                a4dd138b-981c-4698-8514-681f33d49a14

                http://arxiv.org/licenses/nonexclusive-distrib/1.0/

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                Custom metadata
                Modelling and Simulation in Materials Science and Engineering 20 (2012), 045021
                cond-mat.mtrl-sci math-ph math.MP

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