Abstract
This paper introduces a new open-source software program called VoroTop, which uses Voronoi topology to analyze local structure in atomic systems. Strengths of this approach include its abilities to analyze high-temperature systems and to characterize complex structure such as grain boundaries. This approach enables the automated analysis of systems and mechanisms previously not possible.
| Original language | English |
|---|---|
| Article number | 015011 |
| Journal | Modelling and Simulation in Materials Science and Engineering |
| Volume | 26 |
| Issue number | 1 |
| DOIs | |
| State | Published - Jan 2018 |
| Externally published | Yes |
Bibliographical note
Publisher Copyright:© 2017 IOP Publishing Ltd.
Funding
Development of VoroTop has been made possible through the generous support of the NSF Division of Materials Research through Award 1507013. Thanks to Jian Han, Thomas Spencer, and David Srolovitz for many interesting discussions.
| Funders | Funder number |
|---|---|
| National Science Foundation | |
| Division of Materials Research | 1507013 |
Keywords
- Voronoi topology
- defect identification
- local structure analysis
- modeling
- software
- structure characterization
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