Effect of the potential function and strain rate on mechanical behavior of the single crystal Ni-based alloys: A molecular dynamics study*

Abstract

Molecular dynamics has been widely used to study fundamental mechanisms of Ni-based superalloys. However, the effect of potential function and strain rate on mechanical behavior by molecular dynamics has rarely been mentioned in the previous studies. In the present work, we show that the potential function of molecular dynamics can dramatically influence the simulation results of single crystal Ni-based superalloys. The microstructure and mechanical behavior of single crystal Ni-based superalloys under four commonly used potential functions systematically compared. A most suitable potential function for mechanical deformation is critically selected, and based on it, the role of strain rate on mechanical deformation is investigated.