Structural Unit/Grain Boundary Dislocation Model for Grain Boundary Structure

摘要

The applicability of the structural unit/grain boundary dislocation (GBD) model to recently calculated core structures of a number of series of boundaries is considered. The following questions are posed: (1) Is there a best choice of structural units. (2) Can the distortions of these units be understood in a systematic way. (3) Are the distortions of the units of a given type sufficiently small to justify the model. Questions (1) and (2) are discussed in detail and answered affirmatively. The answer to Question (3) is qualified. It is pointed out that relaxations occur in all boundaries tested which tend to improve the uniformity of the units, localize the corresponding GBDs and, hence, increase the applicability of the model. The model therefore stands as the most physically viable model for representing the systematics of the computed core structures. However, in some cases, these relaxations are relatively weak, the units exhibit significant systematic distortions, and the corresponding GBDs are partially delocalized. In such cases the model must be considered an approximation, particularly for many quantitative purposes. (ERA citation 09:009047)