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Title: 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 fieldmore » correction that extends the temperature range for which the theory is valid.« less

Authors:
 [1];  [2];  [1]
  1. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Materials Science and Technology Division
  2. 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) (SC-22)
OSTI Identifier:
1328289
Grant/Contract Number:
AC05-00OR22725
Resource Type:
Journal Article: 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. doi:10.1103/PhysRevB.93.054206.
Khan, Suffian N., Staunton, Julie B., and Stocks, George Malcolm. 2016. "Statistical physics of multicomponent alloys using KKR-CPA". United States. doi: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 = 2016,
month = 2
}

Journal Article:
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