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 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.
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, augmented-wave method, elastic-moduli, ab-initio, alloys, system, cr, fe, molybdenum, ruthenium, diagram
Metallurgy and Metallic Materials Physical Chemistry
IdentifiersURN: urn:nbn:se:kth:diva-17461DOI: 10.1016/j.calphad.2007.06.001ISI: 000255096100022ScopusID: 2-s2.0-44349130508OAI: oai:DiVA.org:kth-17461DiVA: diva2:335505
QC 201005252010-08-052010-08-052014-08-29Bibliographically approved