First-principles study on the mechanical, vibrational and thermodynamic characteristics of intermetallic compound Ni2Ta

The mechanical, vibrational and thermodynamic characteristics of Ni2Ta were systematically investigated by means of density functional theory. The fully relaxed structure parameters were agreed well with the available experimental measured datas and published theoretical results. The single crystal elastic constants， polycrystalline modulus, Possion's ratio σ and Vickers hardness Hv were obtained. The anisotropic characters were studied by plotting the 3D surface contour of shear modulus and Young's modulus. Using the finite displacement method, the phonon dispersion curves and the phonon density of states were reported for the first time. The infrared-active and Raman phonon modes at the Г point were assigned and discussed. Finally, the thermodynamic characteristics such as isochoric specific heat capacities Cv and Debye temperature θD were predicted by the phonon density of states. Based on these exceptional properties, it was expected that Ni2Ta could be a promising intermetallic compound with high temperature and corrosion resistant performance. •The single crystal elastic constants and polycrystalline modulus have been predicted.•Ni2Ta is mechanically and dynamically stable, exhibits ductile character.•The phonon dispersion curves and the phonon density of states were obtained.•The Raman-active and IR-active modes at the Г point were assigned.•The temperature dependence of the Cv and θD were also calculated and discussed.