First-principles investigations on structural, elastic, electronic properties and Debye temperature of orthorhombic Ni₃Ta under pressure

ABSTRACT

The structural, elastic, electronic properties and Debye temperature of Ni₃Ta under different pressures are investigated using the first-principles method based on density functional theory. Our calculated equilibrium lattice parameters at 0 GPa well agree with the experimental and previous theoretical results. The calculated negative formation enthalpies and elastic constants both indicate that Ni₃Ta is stable under different pressures. The bulk modulus B, shear modulus G, Young’s modulus E and Poisson’s ratio ν are calculated by the Voigt–Reuss–Hill method. The bigger ratio of B/G indicates Ni₃Ta is ductile and the pressure can improve the ductility of Ni₃Ta. In addition, the results of density of states and the charge density difference show that the stability of Ni₃Ta is improved by the increasing pressure. The Debye temperature Θ _D calculated from elastic modulus increases along with the pressure.

KEYWORDS:

• Intermetallics
• first-principles calculations
• elastic properties
• electronic properties
• thermal properties

Disclosure statement

No potential conflict of interest was reported by the authors.

Additional information

Funding

This work was supported by the National Natural Science Foundation of China [grant number 51771102], [grant number 51471098], [grant number 51271097].