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
Cite this article as:
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
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 2020Revised: 18 April 2020Accepted: 21 April 2020Available online: 24 April 2020
  • 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.

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