Accurate determination of crystal structures based on averaged local bond order parameters.
By W. Lechner, Christoph Dellago. Journal of Chemical Physics, 2008
871 citations recorded by the source corpus.
Local bond order parameters based on spherical harmonics, also known as Steinhardt order parameters, are often used to determine crystal structures in molecular simulations. Here we propose a modification of this method in which the complex bond order vectors are averaged over the first neighbor shell of a given particle and the particle itself. As demonstrated using soft particle systems, this averaging procedure considerably improves the accuracy with which different crystal structures can be distinguished.
Subfields: Atomic and Molecular Physics, and Optics, Materials Chemistry
View Paper: https://www.semanticscholar.org/paper/c2350065830763dc0c75fcde82b0b734df1ed4e9
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In Atomic and Molecular Physics, and Optics
In Materials Chemistry
- Stephen R. Williams
- Alexander Stukowski
- C. Royall
- M. Yaghoobi
- George Z. Voyiadjis
- J. Weissmuller
- J. Markmann
- N. Mameka
Citations in the corpus
- The role of local structure in dynamical arrest (2014, background): “Lechner and Dellago [293] have recently emphasised the importance of considering the environment of neighbouring particles and including multiple values of l in the use of BOO to identify particular local structures.”
- Structure identification methods for atomistic simulations of crystalline materials (2012, background): “Crystal deformation and thermal fluctuations, however, smear out the order parameter distributions [9].”