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Combined Electronic Structure and Evolutionary Search Approach to Materials Design
Open accessAbstract
We show that density functional theory calculations have reached an accuracy and speed making it possible to use them in conjunction with an evolutionary algorithm to search for materials with specific properties. The approach is illustrated by finding the most stable four component alloys out of the 192 016 possible fcc and bcc alloys that can be constructed out of 32 different metals. A number of well known and new "super alloys" are identified in this way.
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Citations
Cited by
Towards the computational design of solid catalysts
Nørskov, J. K., Bligaard, T., Rossmeisl, J., & Christensen, C. H. (2009) · Nature Chemistry · doi:10.1038/nchem.121 · Cited by 4,161
Self-citationAlloys of platinum and early transition metals as oxygen reduction electrocatalysts
Greeley, J., Stephens, I. E. L., Bondarenko, A. S., Johansson, T. P., Hansen, H. A., Jaramillo, T. F., Rossmeisl, J., Chorkendorff, I., & Nørskov, J. K. (2009) · Nature Chemistry · doi:10.1038/nchem.367 · Cited by 3,203
Self-citationCrystal 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
Thackeray, M. M., Wolverton, C., & Isaacs, E. D. (2012) · Energy & Environmental Science · doi:10.1039/c2ee21892e · Cited by 2,515
The high-throughput highway to computational materials design
Curtarolo, S., Hart, G. L. W., Nardelli, M. B., Mingo, N., Sanvito, S., & Levy, O. (2013) · Nature Materials · doi:10.1038/nmat3568 · Cited by 2,053
Metadata
- Authors
- Jóhannesson, G. H., Bligaard, T., Ruban, A. V., Skriver, H. L., Jacobsen, K. W., & Nørskov, J. K.
- Venue
- Physical Review Letters
- Publisher
- American Physical Society (APS)
- Published
- 2002-06-10
- Volume
- 88
- Issue
- 25
- Pages
- 255506-255506
- ISSN
- 0031-9007 (ISSN-L)
- 1079-7114
- OpenAlex
- W2036061355
- Cited by
- 277
- References
- 0
- FWCI
- 5.85
- Type
- journal article
- Language
- en
- Open access
- bronze
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- Jóhannesson, G. H., Bligaard, T., Ruban, A. V., Skriver, H. L., Jacobsen, K. W., & Nørskov, J. K. (2002). Combined Electronic Structure and Evolutionary Search Approach to Materials Design. Physical Review Letters. https://doi.org/10.1103/physrevlett.88.255506
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Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
Semantic Scholar’s data is described in: Kinney, R., et al. (2023). The Semantic Scholar Open Data Platform. arXiv:2301.10140.
