Predicting structure and energy of dislocations and grain boundaries

A microscopic phase field (MPF) model is formulated to describe quantitatively the core structure and energy of dislocations using ab initio data as input. Based on phase field microelasticity theory implemented in the slip plane using Green’s function to describe the longrange elastic interaction, the MPF model is a three-dimensional generalization of the Peierls model. Using the same generalized stacking fault energy as input, the core structure and energy predicted for straight dislocations by the MPF model show complete agreement with those predicted by the Peierls model. The ability of the MPF model to treat dislocations of arbitrary configurations is demonstrated by calculating the structure and energy of a twist grain boundary in aluminum. After discrete lattice sampling a la Nabarro, the grain boundary energy manifests Read–Shockley behavior for low-angle boundaries as well as deep cusps for high-angle special boundaries, indicating a “Peierls torque friction” effect for grain boundaries that has the same physical origin as the Peierls lattice friction for dislocation cores.