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Predicting single phase CrMoWX high entropy alloys from empirical relations in combination with first-principles calculations
Univ Sci & Technol Beijing, Inst Appl Phys, Beijing 100083, Peoples R China.;Royal Inst Technol, Dept Mat Sci & Engn, Appl Mat Phys, SE-10044 Stockholm, Sweden..
Inst Solid State Phys & Opt, Wigner Res Ctr Phys, POB 49, H-1525 Budapest, Hungary..
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory. Royal Inst Technol, Dept Mat Sci & Engn, Appl Mat Phys, SE-10044 Stockholm, Sweden.;Inst Solid State Phys & Opt, Wigner Res Ctr Phys, POB 49, H-1525 Budapest, Hungary..ORCID iD: 0000-0003-2832-3293
2017 (English)In: Intermetallics (Barking), ISSN 0966-9795, E-ISSN 1879-0216, Vol. 83, 9-16 p.Article in journal (Refereed) Published
Abstract [en]

We use the Hume-Rothery rules and ab initio mixing enthalpies to design novel high entropy alloys composed of late 3d metal (Mn, Fe, Co, Ni, Cu) and CrMoW. Results predict that CrMoW, CrMoWMn, CrMoWCo and CrMoWNi adopt single body-centered cubic (bcc) crystal structure. The ab initio calculations of elastic moduli and ideal strengths indicate that the bcc phase is more stable thermodynamically than the face-centered cubic (fcc) crystal structure for CrMoW, CrMoWMn, CrMoWNi HEAs, but the late 3d elements decreases the mechanical stability of the bcc phase. In particular Ni addition increases the intrinsic ductility and decreases the intrinsic strength of CrMoW alloy.

Place, publisher, year, edition, pages
2017. Vol. 83, 9-16 p.
Keyword [en]
Hume-Rothery rule, Ab initio, High-entropy alloys, Coherent potential approximation, Elastic moduli, Ideal strength
National Category
Metallurgy and Metallic Materials Condensed Matter Physics
Identifiers
URN: urn:nbn:se:uu:diva-322844DOI: 10.1016/j.intermet.2016.12.007ISI: 000399379600002OAI: oai:DiVA.org:uu-322844DiVA: diva2:1106525
Funder
Swedish Research CouncilSwedish Foundation for Strategic Research Carl Tryggers foundation The Swedish Foundation for International Cooperation in Research and Higher Education (STINT)VINNOVA
Available from: 2017-06-07 Created: 2017-06-07 Last updated: 2017-06-07Bibliographically approved

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Vitos, Levente

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