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

作者：Wolfgang Lechner, Christoph Dellago · 发表于：The Journal of Chemical Physics · 年份：2008 · DOI：10.1063/1.2977970 · 被引用次数：1028 · 研究领域：Material Dynamics and Properties、Spectroscopy and Quantum Chemical Studies、Advanced Chemical Physics Studies

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.