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Träfflista för sökning "swepub ;pers:(Johansson Börje);conttype:(refereed);srt2:(2010-2011);spr:eng;pers:(Blaha Peter)"

Search: swepub > Johansson Börje > Peer-reviewed > (2010-2011) > English > Blaha Peter

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1.
  • Kabliman, Evgeniya, et al. (author)
  • Ab initio-based mean-field theory of the site occupation in the Fe-Cr sigma-phase
  • 2011
  • In: Physical Review B. Condensed Matter and Materials Physics. - : AMER PHYSICAL SOC. - 1098-0121 .- 1550-235X. ; 83:9, s. 092201-
  • Journal article (peer-reviewed)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.
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2.
  • Kabliman, Evgeniya, et al. (author)
  • Configurational thermodynamics of the Fe-Cr sigma phase
  • 2011
  • In: Physical Review B. Condensed Matter and Materials Physics. - 1098-0121 .- 1550-235X. ; 84:18, s. 184206-
  • Journal article (peer-reviewed)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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  • Result 1-2 of 2
Type of publication
journal article (2)
Type of content
peer-reviewed  (2)Undo refine
Author/Editor
Ruban, Andrei V. (2)
Johansson, Börje (2)Undo refine
Blaha, Peter (2)Undo refine
Schwarz, Karlheinz (2)
Kabliman, Evgeniya (2)
Peil, Oleg E. (1)
University
Royal Institute of Technology (2)
Language
English (2)Undo refine
Research subject (UKÄ/SCB)
Natural sciences (1)
Engineering and Technology (1)
Year
2011 (2)

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