Computational investigations of mechanical and dynamical properties of gold-based compounds (X3Au, X = Ti, Zr and V)

Abstract

The structural, elastic, electronic and phonon properties of X3Au (X = Ti, Zr and V) compounds in the A15 structure were obtained in the framework of the density functional theory (DFT) within the generalized gradient approximation (GGA). The equilibrium lattice constants, bulk modulus and elastic constants were calculated. The calculation of elastic constants revealed that V3Au has the highest hardness nature and incompressibility along the x-axis among them. The computed elastic constants also provided information about the ductility of X3Au compounds which were predicted using Pugh's criteria. The results indicated that all three compounds have ductile nature. The density of states calculations revealed that electrons of Ti, Zr and V provide most contribution to the conductivity of the compounds and thus cause a metallic bonding. The investigation of stability via phonon spectra of compounds showed that these compounds are dynamically stable in the A15 structure.