First-principles study on the mechanical and thermodynamic properties of MoNbTaTiW

Uttam Bhandari; Congyan Zhang; Shengmin Guo; Shizhong Yang

doi:10.1007/s12613-020-2077-1

Volume 27 Issue 10

Oct. 2020

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Article Navigation > International Journal of Minerals, Metallurgy and Materials > 2020 > 27(10): 1398-1404

Uttam Bhandari, Congyan Zhang, Shengmin Guo, and Shizhong Yang, First-principles study on the mechanical and thermodynamic properties of MoNbTaTiW, Int. J. Miner. Metall. Mater., 27(2020), No. 10, pp. 1398-1404. https://doi.org/10.1007/s12613-020-2077-1

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Uttam Bhandari, Congyan Zhang, Shengmin Guo, and Shizhong Yang, First-principles study on the mechanical and thermodynamic properties of MoNbTaTiW, Int. J. Miner. Metall. Mater., 27(2020), No. 10, pp. 1398-1404. https://doi.org/10.1007/s12613-020-2077-1

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Research Article

First-principles study on the mechanical and thermodynamic properties of MoNbTaTiW

+ Author Affiliations

Corresponding author:
Shizhong Yang E-mail: shizhong_yang@subr.edu
Received: 5 January 2020; Revised: 18 April 2020; Accepted: 21 April 2020; Available online: 24 April 2020

Abstract

Abstract

Refractory high-entropy alloys (RHEAs) are emerging as new materials for high temperature structural applications because of their stable mechanical and thermal properties at temperatures higher than 2273 K. In this study, the mechanical properties of MoNbTaTiW RHEA are examined by applying calculations based on first-principles density functional theory (DFT) and using a large unit cell with 100 randomized atoms. The phase calculation of MoNbTaTiW with CALPHAD method shows the existence of a stable body-centered cubic structure at a high temperature and a hexagonal closely packed phase at a low temperature. The predicted phase, shear modulus, Young’s modulus, Poisson’s ratio, and hardness values are consistent with available experimental results. The linear thermal expansion coefficient, vibrational entropy, and vibrational heat capacity of MoNbTaTiW RHEA are investigated in accordance with Debye–Grüneisen theory. These results may provide a basis for future research related to the application of RHEAs.
- high-entropy alloy;
- MoNbTaTiW;
- mechanical properties;
- thermodynamic properties;
- density functional theory

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