Statistical physics of multicomponent alloys using KKR-CPA
Abstract
We apply variational principles from statistical physics and the Landau theory of phase transitions to multicomponent alloys using the multiple-scattering theory of Korringa-Kohn-Rostoker (KKR) and the coherent potential approximation (CPA). This theory is a multicomponent generalization of the S(2) theory of binary alloys developed by G. M. Stocks, J. B. Staunton, D. D. Johnson and others. It is highly relevant to the chemical phase stability of high-entropy alloys as it predicts the kind and size of finite-temperature chemical fluctuations. In doing so it includes effects of rearranging charge and other electronics due to changing site occupancies. When chemical fluctuations grow without bound an absolute instability occurs and a second-order order-disorder phase transition may be inferred. The S(2) theory is predicated on the fluctuation-dissipation theorem; thus we derive the linear response of the CPA medium to perturbations in site-dependent chemical potentials in great detail. The theory lends itself to a natural interpretation in terms of competing effects: entropy driving disorder and favorable pair interactions driving atomic ordering. Moreover, to further clarify interpretation we present results for representative ternary alloys CuAgAu, NiPdPt, RhPdAg, and CoNiCu within a frozen charge (or band-only) approximation. These results include the so-called Onsager mean field correction thatmore »
- Authors:
-
- Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Materials Science and Technology Division
- Univ. of Warwick, Coventry (United Kingdom). Dept. of Physics
- Publication Date:
- Research Org.:
- Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- OSTI Identifier:
- 1328289
- Alternate Identifier(s):
- OSTI ID: 1238087
- Grant/Contract Number:
- AC05-00OR22725
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Physical Review B
- Additional Journal Information:
- Journal Volume: 93; Journal Issue: 5; Journal ID: ISSN 2469-9950
- Publisher:
- American Physical Society (APS)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 36 MATERIALS SCIENCE
Citation Formats
Khan, Suffian N., Staunton, Julie B., and Stocks, George Malcolm. Statistical physics of multicomponent alloys using KKR-CPA. United States: N. p., 2016.
Web. doi:10.1103/PhysRevB.93.054206.
Khan, Suffian N., Staunton, Julie B., & Stocks, George Malcolm. Statistical physics of multicomponent alloys using KKR-CPA. United States. https://doi.org/10.1103/PhysRevB.93.054206
Khan, Suffian N., Staunton, Julie B., and Stocks, George Malcolm. Tue .
"Statistical physics of multicomponent alloys using KKR-CPA". United States. https://doi.org/10.1103/PhysRevB.93.054206. https://www.osti.gov/servlets/purl/1328289.
@article{osti_1328289,
title = {Statistical physics of multicomponent alloys using KKR-CPA},
author = {Khan, Suffian N. and Staunton, Julie B. and Stocks, George Malcolm},
abstractNote = {We apply variational principles from statistical physics and the Landau theory of phase transitions to multicomponent alloys using the multiple-scattering theory of Korringa-Kohn-Rostoker (KKR) and the coherent potential approximation (CPA). This theory is a multicomponent generalization of the S(2) theory of binary alloys developed by G. M. Stocks, J. B. Staunton, D. D. Johnson and others. It is highly relevant to the chemical phase stability of high-entropy alloys as it predicts the kind and size of finite-temperature chemical fluctuations. In doing so it includes effects of rearranging charge and other electronics due to changing site occupancies. When chemical fluctuations grow without bound an absolute instability occurs and a second-order order-disorder phase transition may be inferred. The S(2) theory is predicated on the fluctuation-dissipation theorem; thus we derive the linear response of the CPA medium to perturbations in site-dependent chemical potentials in great detail. The theory lends itself to a natural interpretation in terms of competing effects: entropy driving disorder and favorable pair interactions driving atomic ordering. Moreover, to further clarify interpretation we present results for representative ternary alloys CuAgAu, NiPdPt, RhPdAg, and CoNiCu within a frozen charge (or band-only) approximation. These results include the so-called Onsager mean field correction that extends the temperature range for which the theory is valid.},
doi = {10.1103/PhysRevB.93.054206},
journal = {Physical Review B},
number = 5,
volume = 93,
place = {United States},
year = {Tue Feb 16 00:00:00 EST 2016},
month = {Tue Feb 16 00:00:00 EST 2016}
}
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Works referencing / citing this record:
Impact of lattice relaxations on phase transitions in a high-entropy alloy studied by machine-learning potentials
journal, May 2019
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