Abstract

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.

摘要

通过第一性原理计算方法系统地研究了二元Ti-Au金属间化合物的结构、电子、机械和晶格动力学特性。通过评估形成焓和内聚能，所有的 Ti-Au 金属间化合物都是热力学稳定的，Ti ₃ Au 在所有金属间化合物中具有最大的稳定性。随后，对体积模量、剪切模量、杨氏模量、泊松比、普格指数等弹性性能进行了评估和讨论。此外，对这些金属间化合物的晶格动力学性质进行了详尽的分析和讨论，结果表明，除γ-TiAu外，所有金属间化合物都满足动态稳定性。