Molecular dynamics simulations based on the diffusion interface of solid-phase Ti–Al system

Abstract

The properties of Ti–Al alloys used in industrial applications, including their high-temperature stability and creep resistance, are primarily governed by diffusion processes. Most current studies on the interfacial diffusion of Ti–Al alloys utilize diffusion coupling techniques, which can only observe the interfacial diffusion properties at the microscopic level. Study focuses on modeling the diffusion process at the Ti–Al interface using molecular dynamics to elucidate the atomic-scale mechanism of interfacial diffusion, thereby facilitating a comprehensive understanding of diffusion and allowing the simulation to be conducted in a controlled manner. The simulation results indicate that the square of the diffusion region's thickness is proportional to time. The calculation results show that the Ti(100)//Al(0001) interface has a higher propensity for interdiffusion compared to the Ti(110)//Al(0001) interface. Moreover, the interdiffusion between Ti and Al leads to the amorphization of the Ti–Al interfacial region. The formation of TiAl₃ in the diffusion region was confirmed.