Formation of Al–Ca–Cu metallic glasses investigated by atomistic approach

With the aid of ab initio calculations, the realistic interatomic potential of Al–Ca–Cu system is constructed and then applied to molecular dynamics simulation to investigate the formation of Al–Ca–Cu metallic glasses. The simulations predict a composition region, i.e., glass formation region, within which an amorphous alloy is energetically favored to form. Moreover, the energy difference between the solid solution and its amorphous counterpart, defined as the amorphization driving force, is also calculated. The calculation shows that the alloys locating the sub-region of Al x Ca100−x−y Cu y (x = 25–35; y = 25–40), have larger amorphization driving forces. It suggests that the amorphous alloys in the sub-region are more obtainable or stable than others in the Al–Ca–Cu system. The simulation and calculation help in understanding the metallic glasses formation and provide some guidance in designing the composition of the Al–Ca–Cu glass alloys.