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Rapid estimation of elastic constants by molecular dynamics simulation under constant stress
Abstract
Molecular simulations, when they are used to understand properties characterizing the mechanical strength of solid materials, such as stress-strain relation or Born stability criterion, by using elastic constants, are sometimes seriously time consuming. In order to resolve this problem, we propose an efficient simulation approach under constant external stress and temperature, modifying Parrinello-Rahman (PR) method using useful sampling techniques developed recently---massive Nos\'e-Hoover chain method and hybrid Monte Carlo method. Test calculations on the Ni crystal employing the embedded atom method have shown that our method greatly improved the efficiency in sampling the elastic properties compared with the conventional PR method.
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Cited by
Machine-learned interatomic potentials by active learning: amorphous and liquid hafnium dioxide
Sivaraman, G., Krishnamoorthy, A. N., Baur, M., Holm, C., Stan, M., Csányi, G., Benmore, C., & Vázquez-Mayagoitia, Á. (2020) · npj Computational Materials · doi:10.1038/s41524-020-00367-7 · Cited by 194
Raiteri, P., Demichelis, R., & Gale, J. D. (2015) · The Journal of Physical Chemistry C · doi:10.1021/acs.jpcc.5b07532 · Cited by 185
Loganathan, N., & Wilson, A. K. (2022) · Environmental Science & Technology · doi:10.1021/acs.est.2c01054 · Cited by 177
Yeh, I.-C., Andzelm, J. W., & Rutledge, G. C. (2015) · Macromolecules · doi:10.1021/acs.macromol.5b00697 · Cited by 146
Moyassari, A., Gkourmpis, T., Hedenqvist, M. S., & Gedde, U. W. (2019) · Polymer · doi:10.1016/j.polymer.2018.12.012 · Cited by 82
Metadata
- Authors
- Shinoda, W., Shiga, M., & Mikami, M.
- Venue
- Physical Review B
- Publisher
- American Physical Society (APS)
- Published
- 2004-04-07
- Volume
- 69
- Issue
- 13
- ISSN
- 1098-0121 (ISSN-L)
- 1550-235X
- OpenAlex
- W2008602852
- Cited by
- 1,287
- References
- 1
- FWCI
- 0.45
- Type
- journal article
- Language
- en
- Open access
- closed
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