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First-principles investigation of the micromechanical properties of fcc-hcp polymorphic high-entropy alloys
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering.
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics. KTH, School of Engineering Sciences (SCI), Applied Physics.ORCID iD: 0000-0003-2832-3293
2018 (English)In: Scientific Reports, ISSN 2045-2322, E-ISSN 2045-2322, Vol. 8, article id 11196Article in journal (Refereed) Published
Abstract [en]

High-entropy alloys offer a promising alternative in several high-technology applications concerning functional, safety and health aspects. Many of these new alloys compete with traditional structural materials in terms of mechanical characteristics. Understanding and controlling their properties are of the outmost importance in order to find the best single-or multiphase solutions for specific uses. Here, we employ first-principles alloy theory to address the micro-mechanical properties of five polymorphic high-entropy alloys in their face-centered cubic (fcc) and hexagonal close-packed (hcp) phases. Using the calculated elastic parameters, we analyze the mechanical stability, elastic anisotropy, and reveal a strong correlation between the polycrystalline moduli and the average valence electron concentration. We investigate the ideal shear strength of two selected alloys under shear loading and show that the hcp phase possesses more than two times larger intrinsic strength than that of the fcc phase. The derived half-width of the dislocation core predicts a smaller Peierls barrier in the fcc phase confirming its increased ductility compared to the hcp one. The present theoretical findings explain a series of important observations made on dual-phase alloys and provide an atomic-level knowledge for an intelligent design of further high-entropy materials.

Place, publisher, year, edition, pages
Nature Publishing Group, 2018. Vol. 8, article id 11196
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Other Materials Engineering
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URN: urn:nbn:se:kth:diva-232883DOI: 10.1038/s41598-018-29588-zISI: 000439686700019PubMedID: 30046064Scopus ID: 2-s2.0-85050680804OAI: oai:DiVA.org:kth-232883DiVA, id: diva2:1237677
Note

QC 20180809

Available from: 2018-08-09 Created: 2018-08-09 Last updated: 2019-08-30Bibliographically approved

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Li, XiaoqingVitos, Levente

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