Dislocation-grain boundary interaction dataset for FCC Cu

Dislocation-grain boundary play a major role in the strength and ductility of structural materials. An understanding of governing parameters such as grain boundary local atomic structures on the outcome of this interaction can accelerate new alloy design strategies that tailors materials' microstructures. Previous studies have focused only on the subset of minimum-energy grain boundary structures. We present a comprehensive database of dislocation-grain boundary interaction for edge, screw, and 60o mixed dislocation with 449 < 110 > and < 112 > symmetric tilt grain boundary in FCC Cu consisting of 67 minimum-energy grain boundary structures and 389 metastable ones. The dataset contains the outcomes for 5593 unique interactions with a particular dislocation type, grain boundary structure, and applied shear stress.

位错与晶界的相互作用在结构材料的强度与延性中扮演着核心调控角色。厘清调控该相互作用的关键参数（如晶界局域原子结构）对相互作用结果的影响机制，可加速定制材料微观结构的新型合金设计策略的开发进程。既往研究仅聚焦于低能晶界结构这一子集。本研究构建了一套针对面心立方（Face-Centered Cubic, FCC）铜中449组<110>与<112>对称倾斜晶界，以及刃型、螺型和60°混合位错的位错-晶界相互作用综合数据库，该数据库涵盖67种低能晶界结构与389种亚稳晶界结构。该数据集包含5593组独特的相互作用结果，对应特定位错类型、晶界结构与外加剪切应力的组合条件。