Dislocation-Grain Boundary Interaction Dataset for FCC Cu

Khanh Dang; Sumit Suresh; Avanish Mishra; Ian Chesser; Nithin Mathew; Edward M Kober; Saryu Fensin

doi:10.1038/s41597-025-05256-6

Dislocation-Grain Boundary Interaction Dataset for FCC Cu

Sci Data. 2025 Jun 7;12(1):955. doi: 10.1038/s41597-025-05256-6.

Authors

Khanh Dang¹, Sumit Suresh², Avanish Mishra³, Ian Chesser⁴, Nithin Mathew³, Edward M Kober³, Saryu Fensin⁵

Affiliations

¹ Materials Science and Technology Division, Los Alamos National Laboratory, Los Alamos, New Mexico, 87544, USA.
² Materials Physics and Applications Division, Los Alamos National Laboratory, Los Alamos, New Mexico, 87544, USA.
³ Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico, 87544, USA.
⁴ X Computational Physics Division, Los Alamos National Laboratory, Los Alamos, New Mexico, 87544, USA.
⁵ Materials Physics and Applications Division, Los Alamos National Laboratory, Los Alamos, New Mexico, 87544, USA. saryuj@lanl.gov.

Abstract

Interactions between dislocations and grain boundaries play a major role in controlling the strength and ductility of structural materials. Experimentally, assessing and probing geometric and stress-based criteria at the local level for dislocation transmission through grain boundaries remains challenging. Therefore, there have been many efforts to systematically generate datasets of dislocation-grain boundary interactions (DGI) via computational models such as molecular dynamics simulations. So far, most DGI datasets have focused only on the subset of nominal minimum-energy grain boundary structures, which limits their applicability, especially to materials processed far from equilibrium. We present a comprehensive database of dislocation-grain boundary interactions for edge, screw, and 60° mixed dislocation with 330 <110> and 257 <112> symmetric tilt grain boundaries (total of 587) in FCC Cu consisting of 73 minimum-energy grain boundary structures and 514 metastable structures. The dataset contains the outcomes for 5234 unique interactions for various dislocation types, grain boundary structures, and applied shear stresses.

Abstract

Grants and funding