Structure identification methods for atomistic simulations of crystalline materials

By Alexander Stukowski. 2012

1,504 citations recorded by the source corpus.

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.

Subfields: Materials Chemistry

View Paper: https://www.semanticscholar.org/paper/d0e8d0cc88e22a853518d01205e899ce34e58f29

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In Materials Chemistry

Citations in the corpus

Anomalous Compliance and Early Yielding of Nanoporous Gold (2015, methodology): “tern matching algorithm [46] that is based on the adaptive common neighbor analysis (a-CNA) method [47].”
Diamond machining of silicon: A review of advances in molecular dynamics simulation (2015, neutral): “A state-of-the-art review by Stukowski [136] covers the relevance, importance and application of these methods, as well as description of several new methods, such as Vornoi analysis and Neighbour distance analysis.”
Review of Nanoindentation Size Effect: Experiments and Atomistic Simulation (2017, methodology): “Furthermore, the Crystal Analysis Tool (Stukowski and Albe [138]) can extract the dislocation structure from the atomistic data.”
Atomic scale processes of phase transformations in nanocrystalline NiTi shape-memory alloys (2017, methodology): “Although the CNA algorithm was initially not developed to differentiate between the B2 austenite and B190 martensite phases, we confirmed that it is nevertheless well suited for that purpose.”
Global transition path search for dislocation formation in Ge on Si(001) (2016, background): “Even though it is possible to work around this problem by extending the cut-off range and taking into account second nearest neighbors [59], the second and third neighbor shells in the diamond lattice are not well separated.”