Nucleation and dynamics of dislocations in mismatched heterostructures

TL;DR

This study uses computer simulations to explore how dislocations nucleate and move in heterostructures with lattice mismatch, focusing on how mismatch and temperature affect these processes.

Contribution

It introduces an interactive 3D molecular dynamics simulation tool that visualizes dislocation behavior and detects dislocations via potential energy mapping.

Findings

Dislocation nucleation thresholds depend on mismatch and temperature.

The simulation system provides real-time visualization and dislocation tracking.

Dislocation dynamics are characterized under various strain conditions.

Abstract

In this paper we have investigated, through computer simulations, dislocation nucleation and dislocation dynamics in a heterostructure system with the lattice-mismatch interface, i.e. a system with internal strain. In particular, we have studied the dependence of the nucleation thresholds on the basic parameters of the crystals, such as the amount of mismatch and the system temperature. These studies have been carried out by using the simulation code with a graphical user interface developed at our laboratory. This on-line simulation system produces a real time interactive visualization of the 3-D Molecular Dynamics model. Furthermore, it detects the presence of dislocations and tracks them by an algorithm based on potential energy mapping.