Application and research progress of first principles calculation in magnesium alloys

First-principles calculations simulate and study material properties from a microscopic perspective. It is a computational method involving materials science, physics, chemistry, computer science, and artificial intelligence. As the current environmental service conditions are becoming increasingly complicated, Based on the traditional trial and error method, it is difficult to meet the cognition of the macro-mechanical performance and the actual internal micro -change of materials, so first principles calculation has become a feasible and efficient theoretical tool. This article reviews the application and research progress of the first principles calculation in the magnesium alloys. It focuses on the research mechanism of first-principles calculations in the aspects of magnesium alloy structure, generalized stacking fault energy(GSFE), twin, ideal tensile strength, passivation film and interface stability, etc., and discussed the alloy elements of magnesium alloy mechanics, corrosion performance and other influences. Finally, the problems and limitations of the first principle calculation in the material field are summarized, and the research direction and development prospects of the magnesium alloy futures are looked forward to.