Open AccessFirst-principles study on structural mechanical and thermodynamic properties of HfMoTaTiZr
Author(s) -
Uttam Bhandari,
B. Mullamuri,
S. Thangaprakash
Publication year - 2020
Publication title -
journal of physics. conference series
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.21
H-Index - 85
eISSN - 1742-6596
pISSN - 1742-6588
DOI - 10.1088/1742-6596/1706/1/012148
Subject(s) - materials science , vickers hardness test , thermal expansion , thermodynamics , debye model , bulk modulus , phase diagram , structural material , modulus , elastic modulus , phase (matter) , composite material , microstructure , physics , quantum mechanics
This study calculates the phase diagram of HfMoTaTiZr using the TCHEA1 database in Thermo-Calc software. Furthermore, it also investigates the structural and mechanical properties of HfMoTaTiZr by applying first-principles calculations. The elastic and other mechanical properties such as Young’s modulus, pugh ratio, hardness, bulk modulus was derived and discussed. These parameters were found to be in good harmony with previously available experimental reports. Vickers hardness of HfMoTaTiZr predicted from the Tians model agrees with the available experimental result. This study also investigates the thermal coefficient of linear expansion and vibrational heat capacity of the HfMoTaTiZr using the Debye–Grüneisen theory.