The structural, elastic, electronic properties and Debye temperature of D022-Ni3V under pressure from first-principles

First-principles calculations were performed to study the structural, elastic, electronic properties and Debye temperature of D0(22)-Ni3V under pressure. The obtained structural parameters are in accord with previous data. The calculated elastic constants manifest that Ni3V binary compound is mechanically stable. Using the Voigt-Reuss-Hill method, elastic properties such as bulk modulus B, shear modulus G, Young's modulus E and Poisson's ratio y are calculated. And results indicate that pressure can improve the hardness of Ni3V compound. Moreover, the density of states as a function of pressure is analyzed, and Population analysis explain the improvement of hardness by pressure from the view of chemical bonds. The Debye temperature Theta(D) calculated from elastic constants goes up with the increasing pressure. (C) 2015 Elsevier B.V. All rights reserved.