uu.seUppsala University Publications
Change search
ReferencesLink to record
Permanent link

Direct link
Ab initio investigation of high-entropy alloys of 3d elements
Show others and affiliations
2013 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 87, no 7, 075144- p.Article in journal (Refereed) Published
Abstract [en]

Single-phase high-entropy alloys are investigated using the exact muffin-tin orbitals (EMTO) method in combination with the coherent potential approximation (CPA). Choosing the paramagnetic face-centered-cubic NiCoFeCr alloy as an example, we compare the CPA results with those obtained using the supercell (SC) method. For the equilibrium Wigner-Seitz radius and elastic properties, the single-site mean-field approximation turns out to yield consistent results with the SC approach. Next, we employ the EMTO-CPA method to study the bulk properties of CuNiCoFeCrTix (x = 0.0-0.5,1.0) and NiCoFeCrTi high-entropy alloys. A detailed comparison between the theoretical results and the available experimental data demonstrates that ab initio theory can properly describe the fundamental properties of this important class of engineering alloys. Theory predicts NiCoFeCr and CuNiCoFeCr to be more isotropic and less ductile than the Ti-containing single-phase alloys (CuNiCoFeCrTix with x greater than or similar to 0.4 and NiCoFeCrTi).

Place, publisher, year, edition, pages
2013. Vol. 87, no 7, 075144- p.
National Category
Natural Sciences
URN: urn:nbn:se:uu:diva-197390DOI: 10.1103/PhysRevB.87.075144ISI: 000315375200003OAI: oai:DiVA.org:uu-197390DiVA: diva2:613730
Available from: 2013-04-01 Created: 2013-03-25 Last updated: 2013-04-01Bibliographically approved

Open Access in DiVA

No full text

Other links

Publisher's full text

Search in DiVA

By author/editor
Vitos, Levente
By organisation
Materials Theory
In the same journal
Physical Review B. Condensed Matter and Materials Physics
Natural Sciences

Search outside of DiVA

GoogleGoogle Scholar

Altmetric score

Total: 215 hits
ReferencesLink to record
Permanent link

Direct link