Ab initio design of elastically isotropic TiZrNbMoVx high-entropy alloys
2014 (English)In: Journal of Alloys and Compounds, ISSN 0925-8388, Vol. 599, 19-25 p.Article in journal (Refereed) Published
The TiZrVNb and TiZrNbMoVx (x = 0-1.5) high-entropy alloys (HEAs) are single-phase solid solutions having the body centered cubic crystallographic structure. Here we use the ab initio exact muffin-tin orbitals method in combination with the coherent potential approximation to study the equilibrium bulk properties of the above refractory HEAs. We provide a detailed investigation of the effect of alloying elements on the electronic structure and elastic parameters. Our results indicate that vanadium enhances the anisotropy of TiZrNbMoVx. As an application of the present theoretical database, we verify the often quoted correlation between the valence electron concentration (VEC) and the micro-mechanical properties in the case of multi-component alloys. Furthermore, we predict that the present HEAs become elastically isotropic for VEC similar to 4.72.
Place, publisher, year, edition, pages
2014. Vol. 599, 19-25 p.
High entropy alloys, Density functional theory, Coherent potential approximation, Equilibrium volume, Elastic isotropy
IdentifiersURN: urn:nbn:se:kth:diva-133324DOI: 10.1016/j.jallcom.2014.01.237ISI: 000333411100003ScopusID: 2-s2.0-84896756836OAI: oai:DiVA.org:kth-133324DiVA: diva2:660520
FunderSwedish Research CouncilEU, European Research Council
QC 20140508. Updated from manuscript to article in journal.2013-10-302013-10-302014-05-08Bibliographically approved