Structural Changes Of Mg/Al Interfaces By Computational Investigations At Atomic Scale

Recent decades, the world has to be faced with the energy crisis. Using novel structural materials with high strength-to-weight ratio has attractive considerable attention in aerospace and automotive industries. Mg, Al, and their alloys have combination of physical and mechanical properties, which have a wide application in these industries. Therefore, it is necessary to develop reliable techniques to increase their utility in engineering applications by combining them into a part. In this regard, extensive research activities have been made.In the paper, they are investigated for structural changes of Mg/Al molten interfaces upon cooling and multiple stacks of Al atoms on Mg(0001) substrates during heating using molecular dynamics simulations within the framework of Finnis-Sinclair (F-S) potentials. By studying their local structures, pair distribution functions, atom average energies, and atom packing at different temperatures, they are discussed for the effects of the cooling temperature on the structural changes of different molten Mg/Al interfaces and the effect of multiple stack patterns and thickness on the structural changes of Al atoms on the Mg(0001) sutstrates.The simulation results show that disordered regions in the molten Mg/Al interfaces could be rearranged to form transition regions including HCP, disordered, and FCC parts; the cooling temperature greatly affects the structure changes of the interfaces; the orientation between Mg and Al parts has the effect on the structure changes of the interfaces. For the multiple stacks of the Al atoms on the Mg(0001) substrates, the thickness of atom layers and stacking patterns greatly affect the structural changes of Mg/Al interface region which is formed by stacking Al atoms on Mg(0001) surface during heating.