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Impact of aluminum doping on the thermo-physical properties of refractory medium-entropy alloys
Univ Sci & Technol Beijing, Inst Appl Phys, Beijing 100083, Peoples R China.;Royal Inst Technol, Dept Mat Sci & Engn, Appl Mat Phys, SE-10044 Stockholm, Sweden..
Carnegie Mellon Univ, Pittsburgh Supercomp Ctr, Pittsburgh, PA 15213 USA..
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory. Royal Inst Technol, Dept Mat Sci & Engn, Appl Mat Phys, SE-10044 Stockholm, Sweden.;Wigner Res Ctr Phys, Inst Solid State Phys & Opt, POB 49, H-1525 Budapest, Hungary..
2017 (English)In: Journal of Applied Physics, ISSN 0021-8979, E-ISSN 1089-7550, Vol. 121, no 1, 015105Article in journal (Refereed) Published
Abstract [en]

We investigate the elastic moduli, ideal tensile strength, and thermodynamic properties of TiVNb and AlTiVNb refractory medium-entropy alloys (HEAs) by using ab initio alloy theories: the coherent potential approximation (CPA), the special quasi-random supercell (SQS), and a 432-atom supercell (SC). We find that with increasing number of alloy components, the SQS elastic constants become sensitive to the supercell size. The predicted elastic moduli are consistent with the available experiments. Aluminum doping decreases the stability of the body centered cubic phase. The ideal tensile strength calculation indicates that adding equiatomic Al to TiVNb random solid solution increases the intrinsic strength (ideal strain increase from 9.6% to 11.8%) and decreases the intrinsic strength (from 9.6 to 5.7GPa). Based on the equation of states calculated by the CPA and SC methods, the thermodynamic properties obtained by the two ab initio methods are assessed. The L2(1) AlTiVNb (Ti-Al-V-Nb) alloy is predicted to be thermodynamically and dynamically stable with respect to the solid solution.

Place, publisher, year, edition, pages
2017. Vol. 121, no 1, 015105
National Category
Condensed Matter Physics
Identifiers
URN: urn:nbn:se:uu:diva-316039DOI: 10.1063/1.4973489ISI: 000392839400042OAI: oai:DiVA.org:uu-316039DiVA: diva2:1076826
Available from: 2017-02-24 Created: 2017-02-24 Last updated: 2017-11-29Bibliographically approved

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