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  • Granas, O., et al. (author)
  • Theoretical study of the Mo-Ru sigma phase
  • 2008
  • In: Calphad. - : Elsevier. - 0364-5916 .- 1873-2984. ; 32:1, s. 171-176
  • Journal article (peer-reviewed)abstract
    • The thermodynamic properties of the Mo-Ru binary sigma-phase are investigated using a combination of ab initio calculations and CALPHAD modeling. Total energy calculations have been performed for the complete set of 32 end-member compounds of a 5-sublattice compound energy model. The internal crystallographic parameters for each end-member compound have been determined by minimising the total energy. A simpler, 3-sublattice model of the Mo-Ru a-phase is formulated on the basis of calculated total energies. The site occupancy is acquired by minimising the free energy given by the compound energy model. A strong preference of Mo and Ru towards high-coordination sites and icosahedral sites in the Mo-Ru a-phase is found and analysed in terms of the electronic structure.
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Type of publication
journal article (1)
Type of content
peer-reviewed (1)
Author/Editor
Abrikosov, Igor A. (1)
Korzhavyi, Pavel A., ... (1)
Granas, O. (1)
Kissavos, Anderas (1)
University
Royal Institute of Technology (1)
Linköping University (1)
Language
English (1)
Research subject (UKÄ/SCB)
Natural sciences (1)
Engineering and Technology (1)
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