Unified Framework for Dislocation-Based Defect Energetics

TL;DR

This paper introduces a unified framework for calculating defect energies in materials, encompassing dislocations, grain boundaries, and cracks, enabling rapid elastic limit energy estimations.

Contribution

It presents a novel, comprehensive approach that unifies various defect energy calculations, including interactions, within a single elastic framework.

Findings

Recoveries of known defect energies in special limits

Calculation of boundary/boundary and crack/boundary interaction energies

Rapid estimation of defect energetics in the elastic limit

Abstract

We present a unified framework for the calculation of defect energies for those defects that can be represented as a superposition of isolated dislocations, and obtain both self and interaction energies of combinations of grain boundaries and cracks. We recover in special limits several well known quantities such as the energy of a low-angle tilt boundary, as well as other lesser known results, including boundary/boundary and crack/boundary interaction energies. This approach, in combination with simple dimensional analysis, permits the rapid calculation of defect energetics in the elastic limit.