Thermodynamic reassessment of the Ni-Ru system and assessment of the Al-Ni-Ru system at 1273-1523 K using ab initio calculations
2008 (English)In: Acta Materialia, ISSN 1359-6454, E-ISSN 1873-2453, Vol. 56, no 15, 4062-4069 p.Article in journal (Refereed) Published
The Ni-Ru and Al-Ni-Ru systems are assessed with a combined CALPHAD and ab initio approach. Particular attention is paid to the possible existence of a miscibility gap in the B2 phase. Both face-centered cubic and body-centered cubic ordering are analyzed within the compound energy formalism. Ab initio calculations for the B2 phase show a similar trend as calorimetric measurements but the magnitude is much smaller. It is found that the calorimetric measurements cannot be reconciled with any reasonable phase diagram, whereas the ab initio results can. From the parameters obtained, isothermal sections in reasonable agreement with experimental phase diagrams are calculated. We have concluded that there is no miscibility gap in the B2 phase at 1273 K and higher temperatures.
Place, publisher, year, edition, pages
2008. Vol. 56, no 15, 4062-4069 p.
thermodynamics, CALPHAD, intermetallics, ab initio electron theory, enthalpy of formation, total-energy calculations, augmented-wave method, basis-set, phase, approximation, metals, exchange, alloys
Metallurgy and Metallic Materials
IdentifiersURN: urn:nbn:se:kth:diva-17840DOI: 10.1016/j.actamat.2008.04.028ISI: 000259409300034ScopusID: 2-s2.0-48449083486OAI: oai:DiVA.org:kth-17840DiVA: diva2:335885
QC 201005252010-08-052010-08-052014-10-22Bibliographically approved