Theoretical study of the Mo-Ru sigma-phase
2008 (English)In: Calphad, ISSN 0364-5916, E-ISSN 1873-2984, Vol. 32, no 1, 171-176 p.Article in journal (Refereed) Published
The thermodynamic properties of the Mo-Ru binary σ-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 σ-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 σ-phase is found and analysed in terms of the electronic structure.
Place, publisher, year, edition, pages
Elsevier , 2008. Vol. 32, no 1, 171-176 p.
Ab initio calculations, Sigma phase, Mo–Ru, Thermodynamic properties, Site occupancy
IdentifiersURN: urn:nbn:se:liu:diva-14274DOI: 10.1016/j.calphad.2007.06.001OAI: oai:DiVA.org:liu-14274DiVA: diva2:23068