Matches in SemOpenAlex for { <https://semopenalex.org/work/W1857642473> ?p ?o ?g. }
- W1857642473 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." @default.
- W1857642473 created "2016-06-24" @default.
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- W1857642473 date "2015-10-26" @default.
- W1857642473 modified "2023-09-25" @default.
- W1857642473 title "Structuralγ–εphase transition in Fe–Mn alloys from a CPA + DMFT approach" @default.
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- W1857642473 doi "https://doi.org/10.1088/0953-8984/27/46/465601" @default.
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