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Elastic properties of AlxCrMnFeCoNi (0 <= x <= 5) high-entropy alloys from ab initio theory
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering.
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2018 (English)In: Acta Materialia, ISSN 1359-6454, E-ISSN 1873-2453, Vol. 155, p. 12-22Article in journal (Refereed) Published
Abstract [en]

Using ab initio calculations, we investigate the elastic properties of paramagnetic AlxCrMnFeCoNi (0 <= x <= 5) high -entropy alloys (HEAs) in both body-centered cubic (bcc) and face-centered cubic (fcc) structures. Comparison with available experimental data demonstrates that the employed approach describes accurately the elastic moduli. The predicted lattice constants increase monotonously with Al addition, whereas the elastic parameters exhibit complex composition dependences. The elastic anisotropy is unusually high for both phases. The brittle/ductile transitions formulated in terms of Cauchy pressure and Pugh ratio become consistent only when the strong elastic anisotropy is accounted for. The negative Cauchy pressure of CrMnFeCoNi is due to the relatively low bulk modulus and C-12 elastic constant, which in turn are consistent with the relatively low cohesive energy. The present findings in combination with the experimental data suggest anomalous metallic character for the HEAs system. 

Place, publisher, year, edition, pages
2018. Vol. 155, p. 12-22
National Category
Materials Chemistry
Identifiers
URN: urn:nbn:se:kth:diva-232868DOI: 10.1016/j.actamat.2018.05.050ISI: 000439675000002Scopus ID: 2-s2.0-85048515476OAI: oai:DiVA.org:kth-232868DiVA, id: diva2:1237889
Note

QC 20180810

Available from: 2018-08-10 Created: 2018-08-10 Last updated: 2020-01-30Bibliographically approved

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