Distinguishing noisy crystalline structures using bond orientational order parameters
- 11 Downloads
The bond orientational order parameters originally introduced by Steinhardt et al. (Phys. Rev. B 28, 784 (1983)) are a common tool for local structure characterization in soft matter studies. Recently, Mickel et al. (J. Chem. Phys. 138, 044501 (2013)) highlighted problems of the bond orientational order parameters due to the ambiguity of the underlying neighbourhood definition. Here we show the difficulties to distinguish common structures like FCC- and BCC-based structures with the suggested neighbourhood definitions when noise is introduced. We propose a simple improvement to the neighbourhood definition that results in robust and continuous bond orientational order parameters with which we can accurately distinguish crystal structures even when noise is present.
KeywordsSoft Matter: Self-organisation and Supramolecular Assemblies
- 18.F.A. Lindemann, Phys. Z. 11, 609 (1910)Google Scholar
- 20.C. Rycroft, Voro++: a three-dimensional Voronoi cell library in C++, Technical Report LBNL-1432E, Lawrence Berkeley National Lab. (LBNL), Berkeley, CA, U.S.A., January 2009Google Scholar
- 21.S. Fortune, Voronoi diagrams and Delaunay triangulations, in Computing in Euclidean Geometry, Lecture Notes Series on Computing, Vol. 4 (World Scientific Publishing Co. Pte. Ltd, 1995) pp. 225--265Google Scholar