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  • Kabliman, Evgeniya, et al. (författare)
  • Ab initio-based mean-field theory of the site occupation in the Fe-Cr sigma-phase
  • 2011
  • Ingår i: Physical Review B. Condensed Matter and Materials Physics. - AMER PHYSICAL SOC. - 1098-0121. ; 83:9, s. 092201
  • Tidskriftsartikel (refereegranskat)abstract
    • An efficient first-principles-based mean-field theory is applied to study the site occupations in the Fe-Cr sigma phase. It is based on the expansion of the total energy of a random alloy close to the equiatomic composition in the paramagnetic state in terms of the effective on-site interactions and takes into account longitudinal spin fluctuations at high temperatures. The calculated site occupation is in very good agreement with the existing experimental data.
  • Kabliman, Evgeniya, et al. (författare)
  • Configurational thermodynamics of the Fe-Cr sigma phase
  • 2011
  • Ingår i: Physical Review B. Condensed Matter and Materials Physics. - 1098-0121. ; 84:18, s. 184206
  • Tidskriftsartikel (refereegranskat)abstract
    • Configurational thermodynamics of the Fe-Cr sigma phase is investigated on the basis of an Ising-type configurational Hamiltonian and a single-site mean-field model for the free energy. The parameters of the statistical models are obtained from efficient first-principles calculations using different computational techniques. We demonstrate that the effective pair and multisite interactions in the sigma phase are relatively small, which allows using a simplified model for distributing Fe and Cr atoms among sublattices. We also show that this system exhibits a nontrivial magnetic behavior at high temperatures, which affects the site occupation by Fe and Cr atoms. The structural variation (volume and c/a) that might be present due to neutron irradiation and thermal expansion can lead to an additional atomic redistribution.
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  • Resultat 1-2 av 2
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Ruban, Andrei V., (2)
Blaha, Peter (2)
Kabliman, Evgeniya (2)
Peil, Oleg E. (1)
Kungliga Tekniska Högskolan (2)
Engelska (2)
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