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Density-functional theory applied to phase transformations in transition-metal alloys
Abstract
A new theory of cluster expansions has been derived, which allows one, for the first time, to estimate the energy of a disordered system from first principles. The cluster variables are derived from a series of density-functional calculations on ordered compounds. The disordering temperatures calculated with this theory show the correct trends for binary alloys of $4d$ transition metals, and are in excellent agreement with the experimental phase diagrams in most cases.
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Citations
Cites
Self-Consistent Equations Including Exchange and Correlation Effects
Kohn, W., & Sham, L. J. (1965) · Physical Review · doi:10.1103/physrev.140.a1133 · Cited by 64,135
Cited by
Automating first-principles phase diagram calculations
Walle, A., & Ceder, G. (2002) · Journal of Phase Equilibria · doi:10.1361/105497102770331596 · Cited by 956
Hart, G. L. W., Mueller, T., Toher, C., & Curtarolo, S. (2021) · Nature Reviews Materials · doi:10.1038/s41578-021-00340-w · Cited by 703
Vibrational thermodynamics of materials
Fultz, B. (2010) · Progress in Materials Science · doi:10.1016/j.pmatsci.2009.05.002 · Cited by 696
First-principles theory of ionic diffusion with nondilute carriers
Van der Ven, A., Ceder, G., Asta, M., & Tepesch, P. D. (2001) · Physical Review B · doi:10.1103/physrevb.64.184307 · Cited by 522
Cluster Approach to Order-Disorder Transformations in Alloys
Fontaine, D. D. (1994) · Solid State Physics · doi:10.1016/s0081-1947(08)60639-6 · Cited by 516
Metadata
- Authors
- Connolly, J. W. D., & Williams, A. R.
- Venue
- Physical Review B
- Publisher
- American Physical Society (APS)
- Published
- 1983-04-15
- Volume
- 27
- Issue
- 8
- Pages
- 5169-5172
- ISSN
- 0163-1829 (ISSN-L)
- OpenAlex
- W2068561951
- Cited by
- 1,008
- References
- 1
- FWCI
- 12.44
- Type
- journal article
- Language
- en
- Open access
- closed
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- Connolly, J. W. D., & Williams, A. R. (1983). Density-functional theory applied to phase transformations in transition-metal alloys. Physical Review B. https://doi.org/10.1103/physrevb.27.5169
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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.
