Effects of AgTi₃ intermetallic on suppression of Ag agglomeration: a theoretical study

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.

KEYWORDS:

• Agglomeration
• intermetallic
• DFT
• diffusion barrier
• formation enthalpy
• AgTi₃

Disclosure statement

No potential conflict of interest was reported by the author(s).

Additional information

Funding

This research was sponsored by National Natural Science Foundation of China [grant number 21703219].