期刊
JOURNAL OF APPLIED PHYSICS
卷 121, 期 1, 页码 -出版社
AIP Publishing
DOI: 10.1063/1.4973489
关键词
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资金
- National Natural Science Foundation of China (NSFC) [51401014]
- Science Challenge Project [JCKY2016212A502]
- Foundation of Key Laboratory of Neutron Physics, CAEP [2015BB04]
- Hungarian Scientific Research Fund [OTKA 109570]
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. Published by AIP Publishing.
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