Capturing Dislocation Half-Loop Formation and Dynamics in Epitaxial Growth Atomistically at Diffusive Time Scales

A structural phase-field crystal (XPFC) model is employed to simulate the atomistic mechanisms associated with defect nucleation in mismatched heteroepitaxial growth. Crucially, this approach utilizes a mean-field density field that resolves atomistic features but evolves on diffusional time scales relevant to epitaxial growth. It is used to investigate different degrees of mismatch at the “million atom” level. The half-loop dislocation …