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

摘要: With the aid of ab initio calculations, realistic interatomic potential Al–Ca–Cu system is constructed and then applied to molecular dynamics simulation investigate formation metallic glasses. The simulations predict a composition region, i.e., glass within which an amorphous alloy energetically favored form. Moreover, energy difference between solid solution its counterpart, defined as amorphization driving force, also calculated. calculation shows that alloys locating sub-region AlxCa100−x−yCuy (x = 25–35; y 25–40), have larger forces. It suggests in are more obtainable or stable than others system. help understanding glasses provide some guidance designing alloys.