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Anisotropic Lattice Distortions in Random Alloys from First-Principles Theory
Abstract
Within the framework of the exact muffin-tin orbitals (EMTO) theory we have developed a new method to calculate the total energy for random substitutional alloys. The problem of disorder is treated within the coherent potential approximation (CPA), and the total energy is obtained using the full charge density (FCD) technique. The FCD-EMTO-CPA method is suitable for determination of energy changes due to anisotropic lattice distortions in random alloys. In particular, we calculate the elastic constants of the Cu-rich face centered cubic Cu-Zn alloys ( alpha-brass) and optimize the c/a ratio for the hexagonal Zn-rich alloys for both the epsilon and eta phases.
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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
Ab initio formation energies of Fe–Cr alloys
Olsson, P., Abrikosov, I. A., Vitos, L., & Wallenius, J. (2003) · Journal of Nuclear Materials · doi:10.1016/s0022-3115(03)00207-1 · Cited by 272
Self-citationElectronic origin of the anomalous stability of Fe-rich bcc Fe-Cr alloys
Olsson, P., Abrikosov, I. A., & Wallenius, J. (2006) · Physical Review B · doi:10.1103/physrevb.73.104416 · Cited by 203
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Metadata
- Authors
- Vitos, L., Abrikosov, I. A., & Johansson, B.
- Venue
- Physical Review Letters
- Publisher
- American Physical Society (APS)
- Published
- 2001-09-19
- Volume
- 87
- Issue
- 15
- Pages
- 156401-156401
- ISSN
- 0031-9007 (ISSN-L)
- 1079-7114
- OpenAlex
- W1970239469
- Cited by
- 637
- References
- 1
- FWCI
- 17.09
- Type
- journal article
- Language
- en
- Open access
- closed
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- Vitos, L., Abrikosov, I. A., & Johansson, B. (2001). Anisotropic Lattice Distortions in Random Alloys from First-Principles Theory. Physical Review Letters. https://doi.org/10.1103/physrevlett.87.156401
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