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Phase selection rule for Al-doped CrMnFeCoNi high-entropy alloys from first-principles
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.
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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
PERGAMON-ELSEVIER SCIENCE LTD , 2017. Vol. 140, p. 366-374
Keywords [en]
High-entropy alloys, Phase stability, Ab initio calculation
National Category
Metallurgy and Metallic Materials
Identifiers
URN: urn:nbn:se:kth:diva-217412DOI: 10.1016/j.actamat.2017.08.045ISI: 000413879800037Scopus ID: 2-s2.0-85028725768OAI: oai:DiVA.org:kth-217412DiVA, id: diva2:1158967
Note

QC 20171121

Available from: 2017-11-21 Created: 2017-11-21 Last updated: 2017-11-21Bibliographically approved

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Vitos, Levente

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CiteExportLink to record
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