The structural, elastic, electronic properties and Debye temperature of Ni3Mo under pressure from first-principles

摘要

With the help of first principles method based on density functional theory, the structural, elastic, electronic properties and Debye temperature of Ni3Mo binary compound under pressure are investigated. Our calculated structural parameters are in good agreement with experimental and previous theoretical results. The obtained elastic constants show that Ni3Mo compound is mechanically stable. Elastic properties such as bulk modulus B, shear modulus G, Young's modulus E and Poisson's ratio upsilon are calculated by the Voigt-Reuss-Hill method. The results of B/G under various pressures show that proper pressure can improve the ductility of Ni3Mo but excess pressure will make the ductility decrease. In addition, the density of states as a function of pressure is analyzed. The Debye temperature Theta(D) calculated from elastic constants increases along with the pressure. (C) 2014 Elsevier B.V. All rights reserved.