Please use this identifier to cite or link to this item: http://hdl.handle.net/10995/102779
Title: Structural γ-ε Phase transition in Fe-Mn alloys from a CPA + DMFT approach
Authors: Belozerov, A. S.
Poteryaev, A. I.
Skornyakov, S. L.
Anisimov, V. I.
Issue Date: 2015
Publisher: Institute of Physics Publishing
Citation: Structural γ-ε Phase transition in Fe-Mn alloys from a CPA + DMFT approach / A. S. Belozerov, A. I. Poteryaev, S. L. Skornyakov, et al. — DOI 10.1088/0953-8984/27/46/465601 // Journal of Physics Condensed Matter. — 2015. — Vol. 27. — Iss. 46. — 465601.
Abstract: We present a computational scheme for total energy calculations of disordered alloys with strong electronic correlations. It employs the coherent potential approximation combined with the dynamical mean-field theory and allows one to study the structural transformations. The material-specific Hamiltonians in the Wannier function basis are obtained by density functional theory. The proposed computational scheme is applied to study the γ-ε structural transition in paramagnetic Fe-Mn alloys for Mn content from 10 to 20 at.%. The electronic correlations are found to play a crucial role in this transition. The calculated transition temperature decreases with increasing Mn content and is in good agreement with experiment. We demonstrate that in contrast to the α-γ transition in pure iron, the γ-ε transition in Fe-Mn alloys is driven by a combination of kinetic and Coulomb energies. The latter is found to be responsible for the decrease of the γ-ε transition temperature with Mn content. © 2015 IOP Publishing Ltd.
Keywords: CORRELATED ELECTRONS
DISORDERED SYSTEMS
DMFT
COMPUTATION THEORY
DENSITY FUNCTIONAL THEORY
HAMILTONIANS
IRON ALLOYS
MEAN FIELD THEORY
TEMPERATURE
COHERENT POTENTIAL APPROXIMATION
CORRELATED ELECTRONS
DISORDERED SYSTEM
DMFT
DYNAMICAL MEAN-FIELD THEORY
STRONG ELECTRONIC CORRELATIONS
STRUCTURAL TRANSFORMATION
TOTAL ENERGY CALCULATION
MANGANESE
URI: http://hdl.handle.net/10995/102779
Access: info:eu-repo/semantics/openAccess
SCOPUS ID: 84947567293
PURE ID: 542813
4d81dd61-4b99-49ab-89de-b3729fbcc1f7
ISSN: 9538984
DOI: 10.1088/0953-8984/27/46/465601
Appears in Collections:Научные публикации, проиндексированные в SCOPUS и WoS CC

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