PANIC: a 3D dislocation dynamics model for climb and glide in epitaxial films and heterostructures

TL;DR

PANIC is a comprehensive 3D dislocation dynamics model that simulates climb and glide in epitaxial films, accounting for elastic anisotropy, diffusion mechanisms, and growth processes, validated against experimental data for nitride materials.

Contribution

This work introduces PANIC, a novel 3D mesoscale dislocation dynamics model with advanced features for simulating dislocation behavior in complex epitaxial structures.

Findings

Validated against GaN, AlN, AlGaN thin films

Capable of simulating growth and defect evolution in complex geometries

Includes elastic anisotropy and multiple climb mechanisms

Abstract

This paper presents PANIC, a 3D discrete mesoscale dislocation dynamics model which includes a fully quantitative treatment of both dislocation climb and dislocation glide, including climb driven by both osmotic and mechanical stresses and climb enabled by both bulk and pipe diffusion, including full elastic anisotropy for materials with hexagonal symmetry. Efficient calculations can be performed for epitaxial thin films, multilayers and device structures with free surfaces, including those with irregular geometries (e.g. islands). The model also includes the capability to simulate dislocation dynamics during the growth of the thin films or heterostructures. The model has been validated against experiment for thin films of GaN, AlN and AlGaN but is widely applicable to other material systems, both hexagonal and cubic.