Triple Junctions as Dislocation-Like Defects: The Role of Grain Boundary Crystallography Revealed by Experiment and Atomistic Simulation

TL;DR

This study combines experimental microscopy and atomistic simulations to characterize triple junctions in aluminum, revealing their dislocation-like nature and energy properties, and highlighting kinetic factors influencing their configurations.

Contribution

The paper introduces a novel technique to calculate Burgers vectors of triple junctions and links their dislocation character to microscopic grain boundary degrees of freedom.

Findings

Triple junctions exhibit dislocation-like behavior.

The junction line energy follows bulk dislocation laws.

Experimentally observed junctions are not always the lowest energy configurations.

Abstract

Grain boundary networks and their evolution are strongly influenced by triple junctions. The defect nature of these line defects significantly affects the properties of the network, but they have not been fully characterized to date. Here, we use scanning transmission electron microscopy combined with atomistic computer simulations to investigate a triple junction at the atomic scale in an Al thin film with {111} texture. Using sampling methods, we were able to construct the same junction structure as in the experiment within a computer model. We present a technique to calculate the Burgers vector of the triple junction. This allows us to connect the junction's dislocation character to the microscopic degrees of freedom of the joining grain boundaries. The junction line energy in the computer model can then be calculated using an embedded atom method potential. It follows the same laws as a bulk dislocation. Finally, we discovered a range of possible triple junctions for the observed grain boundaries, which vary in the magnitude of their Burgers vector. Interestingly, the experimentally observed junction is not the one with the smallest possible Burgers vector and energy. This suggests that the kinetics of transforming the junction line are likely too slow to be driven by the small energy contribution of the triple junction.