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Evolutionary Crystal Structure Prediction as a Method for the Discovery of Minerals and Materials
Abstract
Ab initio methods allow a more or less straightforward prediction of numerous physical properties of solids, but require the knowledge of their crystal structure. The evolutionary algorithm USPEX, developed by us in 2004–2006, enables reliable prediction of the stable crystal structure without relying on any experimental data. Numerous tests (mostly for systems with up to 28 atoms in the unit cell, and a few tests with up to 128 atoms/cell) showed a success rate of nearly 100%. USPEX has resulted in a number of predictions of hitherto unknown stable structures. We give a short overview of the method, introducing some new developments and results, and discuss a few alternative approaches. The method is illustrated by a test on an 80 atom supercell of MgSiO3 and by the search for new materials with compositions Al13K and Al12C. (Some figures in this article are in colour only in the electronic version) 1.
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Cites
Crystal structure prediction using ab initio evolutionary techniques: Principles and applications
Oganov, A. R., & Glass, C. W. (2006) · The Journal of Chemical Physics · doi:10.1063/1.2210932 · Cited by 2,596
Cited by
How Evolutionary Crystal Structure Prediction Works—and Why
Oganov, A. R., Lyakhov, A. O., & Valle, M. (2011) · Accounts of Chemical Research · doi:10.1021/ar1001318 · Cited by 1,240
Self-citationA rhombohedral ferroelectric phase in epitaxially strained Hf0.5Zr0.5O2 thin films
Wei, Y., Nukala, P., Salverda, M., Matzen, S., Zhao, H. J., Momand, J., Everhardt, A. S., Agnus, G., Blake, G. R., Lecoeur, P., et al. (2018) · Nature Materials · doi:10.1038/s41563-018-0196-0 · Cited by 587
Metadata
- Authors
- Oganov, A. R., Ma, Y., Lyakhov, A. O., Valle, M., & Gatti, C.
- Venue
- Reviews in Mineralogy and Geochemistry
- Publisher
- Mineralogical Society of America
- Published
- 2010-01-01
- Volume
- 71
- Issue
- 1
- Pages
- 271-298
- ISSN
- 1529-6466 (ISSN-L)
- OpenAlex
- W2155179132
- Cited by
- 207
- References
- 1
- FWCI
- 5.54
- Type
- journal article
- Language
- en
- Open access
- closed
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- Oganov, A. R., Ma, Y., Lyakhov, A. O., Valle, M., & Gatti, C. (2010). Evolutionary Crystal Structure Prediction as a Method for the Discovery of Minerals and Materials. Reviews in Mineralogy and Geochemistry. https://doi.org/10.2138/rmg.2010.71.13
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