Accurate Determination of Crystal Structures Based on Averaged Local Bond Order Parameters

J Chem Phys. 2008 Sep 21;129(11):114707. doi: 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.