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Phase selection rule for Al-doped CrMnFeCoNi high-entropy alloys from first-principles
Xi An Jiao Tong Univ, State Key Lab Mech Behav Mat, Frontier Inst Sci & Technol, Ctr Microstruct Sci, Xian 710049, Shaanxi, Peoples R China..
Xi An Jiao Tong Univ, State Key Lab Mech Behav Mat, Frontier Inst Sci & Technol, Ctr Microstruct Sci, Xian 710049, Shaanxi, Peoples R China..
Royal Inst Technol, Dept Mat Sci & Engn, Appl Mat Phys, SE-10044 Stockholm, Sweden..
Xi An Jiao Tong Univ, State Key Lab Mech Behav Mat, Frontier Inst Sci & Technol, Ctr Microstruct Sci, Xian 710049, Shaanxi, Peoples R China..
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2017 (English)In: Acta Materialia, ISSN 1359-6454, E-ISSN 1873-2453, Vol. 140, p. 366-374Article in journal (Refereed) Published
Abstract [en]

Using ab initio alloy theory, we investigate the lattice stability of paramagnetic AlxCrMnFeCoNi (0 <= x <= 5) high-entropy alloys considering the competing body-centered cubic (bcc) and face-centered cubic (fcc) crystal structures. The theoretical lattice constants increase with increasing x, in good agreement with experimental data. Upon Al addition, the crystal structure changes from fcc to bcc with a broad two-phase field region, in line with observations. The magnetic transition temperature for the bcc structure strongly decreases with x, whereas that for the fee structure shows weak composition dependence. Within their own stability fields, both structures are predicted to be paramagnetic at ambient conditions. Bain path calculations support that within the duplex region both phases are dynamically stable. As compared to AlxCrFeCoNi, equiatomic Mn addition is found to shrink the stability range of the fcc phase and delay the appearance of the bcc phase in terms of Al content, thus favoring the duplex region in 3d-metals based high-entropy alloys.

Place, publisher, year, edition, pages
2017. Vol. 140, p. 366-374
Keyword [en]
High-entropy alloys, Phase stability, Ab initio calculation
National Category
Materials Engineering
Identifiers
URN: urn:nbn:se:uu:diva-341358DOI: 10.1016/j.actamat.2017.08.045ISI: 000413879800037OAI: oai:DiVA.org:uu-341358DiVA, id: diva2:1181970
Funder
Swedish Research CouncilSwedish Foundation for Strategic Research The Swedish Foundation for International Cooperation in Research and Higher Education (STINT)
Available from: 2018-02-12 Created: 2018-02-12 Last updated: 2018-02-12Bibliographically approved

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Vitos, Levente

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