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Accurate determination of crystal structures based on averaged local bond order parameters
Open accessAbstract
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.
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Metadata
- Authors
- Lechner, W., & Dellago, C.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 2008-09-17
- Volume
- 129
- Issue
- 11
- Pages
- 114707-114707
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W1978375794
- Cited by
- 1,008
- References
- 0
- FWCI
- 7.92
- Type
- journal article
- Language
- en
- Open access
- green
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- Lechner, W., & Dellago, C. (2008). Accurate determination of crystal structures based on averaged local bond order parameters. The Journal of Chemical Physics. https://doi.org/10.1063/1.2977970
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