几种Ti-Ag金属间化合物结构、电子性质和力学性质的第一性原理研究

In this study, the enthalpy of formation, electronic structure and mechanical property of several Ti-Ag intermetallic compounds were investigated by employing first-principles plane wave pseudopotential method based on the density functional theory. The results indicated that the lattice constants calculated by PBE are slightly better than those obtained by RPBE. The enthalpy of formation for Ti3Ag alloy is the highest in the considered three compounds, which suggested that it is difficult to form. This result explained the reason for the absence of Ti3Ag in the stable phase of the Ti-Ag phase diagram, Calculated mechanical properties demonstrated that all three intermetallic compounds show mechanical stability and good ductility.