Effects of Fe solid solute on grain boundaries of bi-crystal Cu: A molecular dynamics simulation

Grain boundaries (GBs) play a crucial role on the structural stability and mechanical properties of Cu and its alloys. In this work, molecular dynamics (MD) simulations are employed to study the effects of Fe solutes on the formation energy, excess volume, dislocations and melting behaviors of GBs in CuFe alloys. It is illustrated that Fe solute affects the structural stability of Cu GBs substantially, the formation energy of GBs is reduced, but the thickness and melting point of GBs are increased, that is, the structural stability of Cu GBs is significantly improved owing to the Fe solutes. A strong scaling law exists between the formation energy, excess volume, thickness and melting point of GBs. Therefore, Fe solid solute plays an important role in the characteristics of GBs in bi-crystal Cu.