Ab initio investigation of high-entropy alloys of 3d elements
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
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.
Coherent-Potential-Approximation, Solid-Solution Phase, Multicomponent Alloys, Multiprincipal Elements, Annealing Treatment, Microstructure, Energy, Metals, Iron, Transition
IdentifiersURN: urn:nbn:se:kth:diva-119732DOI: 10.1103/PhysRevB.87.075144ISI: 000315375200003ScopusID: 2-s2.0-84874531989OAI: oai:DiVA.org:kth-119732DiVA: diva2:612606
FunderSwedish Research CouncilEU, European Research Council
QC 201303222013-03-222013-03-212013-11-08Bibliographically approved