Continuum model for dislocation structures of semicoherent interfaces

TL;DR

This paper introduces a continuum model for dislocation structures at semicoherent interfaces, enabling the prediction of dislocation networks by energy minimization, validated against atomistic simulations.

Contribution

It develops a novel continuum approach that determines dislocation structures by energy minimization, overcoming limitations of existing methods that rely on additional data or special cases.

Findings

Model accurately predicts dislocation networks.

Validation shows good agreement with atomistic simulations.

Provides a general framework for semicoherent interface analysis.

Abstract

In order to relieve the misfitting elastic energy, the hetero-interfaces become semicoherent by forming networks of dislocations. These microscopic structures strongly influence the materials properties associated with the development of advanced materials. We develop a continuum model for the dislocation structures of semicoherent interfaces. The classical Frank-Bilby equation that governs the dislocation structures on semicoherent interfaces is not able to determine a unique solution. The available methods in the literature either use further information from atomistic simulations or consider only special cases (dislocations with no more than two Burgers vectors) where the Frank-Bilby equation has a unique solution. In our continuum model,the dislocation structure of a semicoherent interface is obtained by minimizing the energy of the equilibrium dislocation network with respect to all the possible Burgers vectors, subject to the constraint of the Frank-Bilby equation. The continuum model is validated by comparisons with atomistic simulation results.