Decohesion of <100> Symmetric Tilt Copper Grain Boundary by Tensile Load Using Molecular Dynamics Simulation

경사진 <100> 결정립계의 계면분리 거동에 관한 분자동역학 전산모사

Debonding behavior of symmetric tilt bicrystal interfaces with <100> misorientation axis is investigated through molecular dynamics simulations. FCC single crystal copper is considered in each grain and the model is idealized as a grain boundary under mechanical loading. Embedded-Atom Method potential is chosen to calculate the interatomic forces between atoms. Constrained tensile deformations are applied to a variety of misorientation angles in order to estimate the effect of grain boundary angle on local peak stress. A new parameter of symmetric grain-boundary structure is introduced and refines the correlation between grain boundary angle and local peak stress.