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Empirical interatomic potential for silicon with improved elastic properties
Abstract
An alternative parametrization is given for a previous empirical interatomic potential for silicon. The new potential is designed to more accurately reproduce the elastic properties of silicon, which were poorly described in the earlier potential. The properties of liquid Si are also improved, but energies of surfaces are less accurate. Detailed tests of the new potential are described.
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Cited by
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Broido, D. A., Malorny, M., Birner, G., Mingo, N., & Stewart, D. A. (2007) · Applied Physics Letters · doi:10.1063/1.2822891 · Cited by 978
Combining Machine Learning and Computational Chemistry for Predictive Insights Into Chemical Systems
Keith, J. A., Vassilev-Galindo, V., Cheng, B., Chmiela, S., Gastegger, M., Müller, K.-R., & Tkatchenko, A. (2021) · Chemical Reviews · doi:10.1021/acs.chemrev.1c00107 · Cited by 849
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Behler, J. (2011) · Physical Chemistry Chemical Physics · doi:10.1039/c1cp21668f · Cited by 781
Machine learning unifies the modeling of materials and molecules
Bartók, A. P., De, S., Poelking, C., Bernstein, N., Kermode, J. R., Csányi, G., & Ceriotti, M. (2017) · Science Advances · doi:10.1126/sciadv.1701816 · Cited by 764
Metadata
- Authors
- Tersoff, J.
- Venue
- Physical Review B
- Publisher
- American Physical Society (APS)
- Published
- 1988-11-15
- Volume
- 38
- Issue
- 14
- Pages
- 9902-9905
- ISSN
- 0163-1829 (ISSN-L)
- OpenAlex
- W2033187512
- Cited by
- 1,570
- References
- 0
- FWCI
- 9.43
- Type
- journal article
- Language
- en
- Open access
- closed
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