Cooperative atomic displacements at sheared twist (001) grain boundaries

Abstract

Molecular dynamics simulations show that the shear deformation of Cu bi-crystalscontaining a symmetric high-angle twist (001) grain boundary induces the formation offorce chains in which a few atoms are pushed against each other. Short-range andrelatively long-range atomic displacements take place in the neighborhood ofa force chain when its size respectively increases and decreases, promoting themigration of atoms across the grain boundary. The thickness of the layer affectedby atomic diffusion processes increases approximately with the square root oftime.