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Phase selection rule for Al-doped CrMnFeCoNi high-entropy alloys from first-principles
KTH, Skolan för industriell teknik och management (ITM), Materialvetenskap, Tillämpad materialfysik.
Vise andre og tillknytning
2017 (engelsk)Inngår i: Acta Materialia, ISSN 1359-6454, E-ISSN 1873-2453, Vol. 140, s. 366-374Artikkel i tidsskrift (Fagfellevurdert) 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.

sted, utgiver, år, opplag, sider
PERGAMON-ELSEVIER SCIENCE LTD , 2017. Vol. 140, s. 366-374
Emneord [en]
High-entropy alloys, Phase stability, Ab initio calculation
HSV kategori
Identifikatorer
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
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QC 20171121

Tilgjengelig fra: 2017-11-21 Laget: 2017-11-21 Sist oppdatert: 2017-11-21bibliografisk kontrollert

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