Abstract
ABSTRACT The mechanical and electornic properties of AgTi, AgTi2 and AgTi3 intermetallic phases at zero pressure have been systemically investigated by first-principles calculations using ultrasoft pseudopotential and generalised gradient approximation. Mechanical properties calculation indicates AgTi3 is mechanically stable and shows a better ductility compared with AgTi and AgTi2. The positive formation enthalpy of AgTi3 confirmed that its formation is hard at 0 K but would be overcome with the aid of interfacial effect and high manufacture temperature. The adsorption behaviours of Ag atoms on AgTi3(111), AgTi3(011) and Ti(0001) surfaces were also investigated theoretically. The results show that Ag atoms prefer to be adsorbed on hollow sites on these surfaces. Diffusion barriers calculation reveals that AgTi3 surface can suppress Ag diffusion compared with Ti(0001) surface, significantly. The good adhesive character of Ag(111)/AgTi3(111) interface provides a powerful guarantee of long-term Ag-Agglomeration suppression.
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