Ab initio study of AlxMoNbTiV high-entropy alloys
2015 (English)In: Journal of Physics: Condensed Matter, ISSN 0953-8984, E-ISSN 1361-648X, Vol. 27, no 7, 075401Article in journal (Refereed) Published
The AlxMoNbTiV (x = 0-1.5) high-entropy alloys (HEAs) adopt a single solid-solution phase, having the body centered cubic (bcc) crystal structure. Here we employ the ab initio exact muffin-tin orbitals method in combination with the coherent potential approximation to investigate the equilibrium volume, elastic constants, and polycrystalline elastic moduli of AlxMoNbTiV HEAs. A comparison between the ab initio and experimental equilibrium volumes demonstrates the validity and accuracy of the present approach. Our results indicate that Al addition decreases the thermodynamic stability of the bcc structure with respect to face-centered cubic and hexagonal close packed lattices. For the elastically isotropic Al0.4MoNbTiV HEAs, the valence electron concentration (VEC) is about 4.82, which is slightly different from VEC similar to 4.72 obtained for the isotropic Gum metals and refractory-HEAs.
Place, publisher, year, edition, pages
2015. Vol. 27, no 7, 075401
high-entropy alloys, ab initio, equilibrium bulk properties, elastic anisotropy
IdentifiersURN: urn:nbn:se:uu:diva-248185DOI: 10.1088/0953-8984/27/7/075401ISI: 000349604100010PubMedID: 25640032OAI: oai:DiVA.org:uu-248185DiVA: diva2:802324