The Construction and Application of Interatomic potential in FeAl Alloy by the Finnis-Sinclair Many-body Potential model

摘要

The Finnis-Sinclair many-body potential model was utilized to construct the interatomic potential function in B2 type FeAl alloy at equilibrium state. According to the model, the binding energy, the elastic constants C_(11), C_(12) and C_(44) were calculated, and the results agree well with the experimental results. The formation energy of different defects, such as monovacancy and anti-site, in the B2 FeAl alloy were also studied.