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Predicting single phase CrMoWX high entropy alloys from empirical relations in combination with first-principles calculations
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics. University of Science and Technology Beijing, China.
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics. Institute for Solid State Physics and Optics, Hungary.ORCID iD: 0000-0003-2832-3293
2017 (English)In: Intermetallics, ISSN 0966-9795, Vol. 83, p. 9-16Article in journal (Refereed) Published
Abstract [en]

We use the Hume-Rothery rules and ab initio mixing enthalpies to design novel high entropy alloys composed of late 3d metal (Mn, Fe, Co, Ni, Cu) and CrMoW. Results predict that CrMoW, CrMoWMn, CrMoWCo and CrMoWNi adopt single body-centered cubic (bcc) crystal structure. The ab initio calculations of elastic moduli and ideal strengths indicate that the bcc phase is more stable thermodynamically than the face-centered cubic (fcc) crystal structure for CrMoW, CrMoWMn, CrMoWNi HEAs, but the late 3d elements decreases the mechanical stability of the bcc phase. In particular Ni addition increases the intrinsic ductility and decreases the intrinsic strength of CrMoW alloy.

Place, publisher, year, edition, pages
Elsevier, 2017. Vol. 83, p. 9-16
Keywords [en]
Ab initio, Coherent potential approximation, Elastic moduli, High-entropy alloys, Hume-Rothery rule, Ideal strength
National Category
Materials Engineering
Identifiers
URN: urn:nbn:se:kth:diva-200863DOI: 10.1016/j.intermet.2016.12.007ISI: 000399379600002Scopus ID: 2-s2.0-85004187428OAI: oai:DiVA.org:kth-200863DiVA, id: diva2:1071137
Note

QC 20170203

Available from: 2017-02-03 Created: 2017-02-03 Last updated: 2017-05-23Bibliographically approved

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CiteExportLink to record
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