First-Principles Computation of Microscopic Mechanical Properties and Atomic Migration Behavior for Al4Si Aluminum Alloy

In this paper, the interfacial behavior and the atom diffusion behavior of an Al4Si alloy were systematically investigated by means of first-principles calculations. The K-points and cutoff energy of the computational system were determined by convergence tests, and the surface energies for five different surfaces of Al4Si alloys were investigated. Among the five surfaces investigated for Al4Si, it was found that the (111) surface was the surface with the lowest surface energy. Subsequently, we investigated the interfacial stability of the (111) surface and found that there were two types of interfaces, the Al/Al interface and the Al/Si interface. The fracture energies and theoretical strengths of the two interfaces were calculated; the results show that the Al/Al interface had the highest interfacial strength, and the calculation of their electronic results explained the above phenomenon. Subsequently, we investigated the diffusion and migration behavior of Si atoms in the alloy system, mainly in the form of vacancies. We considered the diffusion of Si atoms in vacancies of Al and Si atoms, respectively; the results showed that Si atoms are more susceptible to diffusive migration to Al atomic vacancies than to Si atomic vacancies. The results of the calculations on the micromechanics of aluminum alloys, as well as the diffusion migration behavior, provide a theoretical basis for the further development of new aluminum alloys.