First-principles investigation of structural, electronic, mechanical, and lattice dynamical properties of Ti-Au intermetallic.

The structural, electronic, mechanical, and lattice dynamical properties of binary Ti-Au intermetallic were systematically investigated by means of first-principles calculations method. By assessing the formation enthalpies and cohesive energies, all the Ti-Au intermetallic are thermodynamically stable and Ti3Au possesses the greatest stability among all the intermetallic. Afterwards, the elastic properties such as bulk modulus, shear modulus, Young's modulus, Poisson's ratio, Pugh's index, were evaluated and discussed. Additionally, the lattice dynamical properties were analyzed and discussed exhaustively for these intermetallic, the results show that all the intermetallic satisfied the dynamic stability except the γ-TiAu. [ABSTRACT FROM AUTHOR]