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Theoretical investigation of the phase stability and elastic properties of TiZrHfNb-based high entropy alloys
Royal Inst Technol, Appl Mat Phys, Dept Mat Sci & Engn, SE-10044 Stockholm, Sweden;Harbin Inst Technol Weihai, Sch Mat Sci & Engn, 2 West Wenhua Rd, Weihai 264209, Peoples R China.
Royal Inst Technol, Appl Mat Phys, Dept Mat Sci & Engn, SE-10044 Stockholm, Sweden.
Harbin Inst Technol Weihai, Sch Mat Sci & Engn, 2 West Wenhua Rd, Weihai 264209, Peoples R China.
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory. Royal Inst Technol, Appl Mat Phys, Dept Mat Sci & Engn, SE-10044 Stockholm, Sweden.ORCID iD: 0000-0003-2832-3293
2019 (English)In: Materials & design, ISSN 0264-1275, E-ISSN 1873-4197, Vol. 182, article id UNSP 108033Article in journal (Refereed) Published
Abstract [en]

First principles calculations are performed to study the effects of alloying elements (X = Al, Si, Sc, V, Cr, Mn, Cu, Zn, Y. Mo, Ta, W and Re) on the phase stability and elastic properties of TiZrHfNb refractory high entropy alloys. Both equimolar and non-equimolar alloys are considered. It is shown that the calculated lattice parameters, phase stability and elastic moduli of equimolar TiZrHfNbX are consistent with the available experimental and theoretical results. The substitutions of alloying elements at Ti, Zr, and Hf sites with various contents show similar effects on the phase stability and elastic properties of the TiZrHINb-based alloys. The substitutions on Nb site are found to generally decrease the stability of body centered cubic phase. Close connections between the charge densities at the Wigner-Seitz cell boundary and the bulk moduli of TiZrHfNb-based alloys are found. The present results provide a quantitative model for exploring the phase stability and elastic properties of TiZrHINb-based alloys from the electronic structure viewpoint. (C) 2019 The Authors. Published by Elsevier Ltd.

Place, publisher, year, edition, pages
ELSEVIER SCI LTD , 2019. Vol. 182, article id UNSP 108033
Keywords [en]
First principles, High entropy alloys, Phase stability, Elastic properties
National Category
Condensed Matter Physics
Identifiers
URN: urn:nbn:se:uu:diva-395714DOI: 10.1016/j.matdes.2019.108033ISI: 000488458700025OAI: oai:DiVA.org:uu-395714DiVA, id: diva2:1365613
Funder
Swedish Research CouncilSwedish Foundation for Strategic Research Available from: 2019-10-25 Created: 2019-10-25 Last updated: 2019-10-25Bibliographically approved

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