Accurate determination of crystal structures based on averaged local bond order parameters
- Author(s)
- Wolfgang Lechner, Christoph Dellago
- Abstract
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.
- Organisation(s)
- Computational and Soft Matter Physics, Computational Materials Physics
- Journal
- Journal of Chemical Physics
- Volume
- 129
- No. of pages
- 5
- ISSN
- 0021-9606
- DOI
- https://doi.org/10.1063/1.2977970
- Publication date
- 2008
- Peer reviewed
- Yes
- Austrian Fields of Science 2012
- 103018 Materials physics, 103029 Statistical physics
- Portal url
- https://ucrisportal.univie.ac.at/en/publications/49825b87-6609-4b26-a6b8-43020cc2d128