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

Autor(en)

Wolfgang Lechner, Christoph Dellago

Abstrakt

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(en)

Computergestützte Physik und Physik der Weichen Materie, Computergestützte Materialphysik

Journal

Journal of Chemical Physics

Band

129

Anzahl der Seiten

5

ISSN

0021-9606

DOI

https://doi.org/10.1063/1.2977970

Publikationsdatum

2008

Peer-reviewed

Ja

ÖFOS 2012

103018 Materialphysik, 103029 Statistische Physik

Link zum Portal

https://ucrisportal.univie.ac.at/de/publications/49825b87-6609-4b26-a6b8-43020cc2d128