Accurate determination of crystal structures based on averaged local bond order parameters

Details Accurate determination of crystal structures based on averaged local bond order parameters Accurate determination of crystal structures based on averaged local bond order parameters

2008-06-20

arxiv.org/abs/0806.3345v1

Physics

Condensed Matter

Soft Condensed Matter

Scientific paper

10.1063/1.2977970

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.

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