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- Granas, O., et al.
(författare)
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Theoretical study of the Mo-Ru sigma phase
- 2008
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Ingår i: Calphad. - : Elsevier. - 0364-5916 .- 1873-2984. ; 32:1, s. 171-176
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Tidskriftsartikel (refereegranskat)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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