Coupled surface and bulk diffusion in crystals

TL;DR

This paper investigates the coupling between surface and bulk diffusion in crystals, revealing how atomic reactions at the surface influence bulk defect behavior through a new generation mechanism involving atomic steps.

Contribution

It introduces a novel atomic mechanism for defect generation and recombination, linking surface and bulk diffusion processes in crystals.

Findings

Bulk diffusion is affected by surface atomic reactions.

A new mechanism for defect generation at atomic steps.

Existence of a fundamental relation between surface and bulk defect concentrations.

Abstract

We analyze point defect bulk and surface diffusion near the crystal-vacuum interface and show that bulk diffusion is altered by atomic reactions at the surface-vacuum boundary. A new atomic mechanism for point defect generation and recombination is presented. In this mechanism, atomic steps are considered as sources and sinks not only for adsorbed atoms and surface vacancies but also for bulk native point defects -- vacancies and self-interstitials. We demonstrate that bulk diffusion is coupled with the diffusion of adatoms and surface vacancies at the surface via the atomic processes in the intermediate subsurface layer, containing adsorbed self-interstitials and bulk vacancies. The results show the existence of the fundamental relation between equilibrium concentrations of the point defects in bulk and at the surface of the crystal.