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|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.
|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.|
DENSITY FUNCTIONAL THEORY
MEAN FIELD THEORY
COHERENT POTENTIAL APPROXIMATION
DYNAMICAL MEAN-FIELD THEORY
STRONG ELECTRONIC CORRELATIONS
TOTAL ENERGY CALCULATION
|Appears in Collections:||Научные публикации, проиндексированные в SCOPUS и WoS CC|
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