Interface energy, adhesion work and electronic structure of Ti3AlC2/Ag interface calculated from first principles.

In this paper, based on the first-principles calculation of density functional theory, the adhesion work, interface energy and electronic structure of Ag/Ti 3 AlC2 interface are systematically studied. In the calculation process, 18 interface models with different terminals and different stacking sequences are considered. After comparing the calculation results, it is found that the interface model of Al terminal is the most stable among the six interface models of Ti1(C), Al, C(Ti2), Ti2(Al), C(Ti1) and Ti2(C). After changing the stacking order of Al terminal interface atoms, it can be found that the order of interface stability of Al terminal is HCP > FCC > OT according to the interface energy, and the interface energy of HCP interface model is 2.209J/m2. After the comprehensive analysis of adhesion work, interface energy and electronic structure, it is found that the theoretical calculation results are consistent with the previous experimental results. Al atoms have a tendency to move to the Ag matrix and form Ag (Al) solid solution, and the formation of solid solution further increases the stability of the interface. • Compared with the previous calculation method and improve the calculation details. • The stability of the interface structure is determined by calculation. • The calculation results are in good agreement with the experimental results, which proves the accuracy of the calculation. [ABSTRACT FROM AUTHOR]