Pressure effect on the structural, phonon, elastic and thermodynamic properties of L12phase RH3TA: First-principles calculations

Author:

Wang Leini1,Jian Zhang2,Ning Wei3

Affiliation:

1. Anhui Sanlian University, Basic Experimental Teaching Center, Hefei 230601, P. R. China

2. University of Science and Technology of China, Physics Experiment Teaching Center, Hefei 230026, P. R. China

3. Anhui Engineering Laboratory of Agro-Ecological Big Data, School of Electronics and Information Engineering, Anhui University, Hefei 230601, P. R. China

Abstract

The phonon, elastic and thermodynamic properties of L12phase Rh3Ta have been investigated by the density functional theory (DFT) approach combined with the quasi-harmonic approximation model. The results of the phonon band structure show that L12phase Rh3Ta possesses dynamical stability in the pressure range from 0–80 GPa due to the absence of imaginary frequencies. The pressure dependences with the elastic constants C[Formula: see text], shear modulus G, bulk modulus B, Young’s modulus Y, Poisson’s ratio and B/G ratio have been analyzed. The results of the elastic properties studies show that L12phase Rh3Ta compound is mechanically stable and possesses a higher hardness, improved ductility and plasticity under higher pressures. The pressure and temperature relationship of the thermodynamic properties, such as the Debye temperature [Formula: see text], heat capacity C[Formula: see text], thermal expansion coefficient [Formula: see text] and the Grüneisen parameter [Formula: see text] are predicted by the quasi-harmonic Debye model in a wide pressure (0–80 GPa) and temperature (0–750 K) ranges.

Publisher

World Scientific Pub Co Pte Lt

Subject

Condensed Matter Physics,Statistical and Nonlinear Physics

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