A Hybrid Modelling Approach for the Structural Evolution of Surfaces


A Hybrid Modelling Approach for the Structural Evolution of Surfaces

Gemming, S.; Kundin, J.; Radke De Cuba, M.; Yu, C.-J.; Emmerich, H.

The Burton-Cabrera-Frank (BCF) model describes the structural evolution of vicinal surfaces in terms of an incoming particle flux and concentration-dependent desorption and surface diffusion terms. A continuum formulation of the BCF scheme given by a phase-field implementation for the moving-boundary problem yields the long-term evolution of the step structure during a step-flow growth mode. A particle-based Ising-type approach with a Metropolis-Monte-Carlo kinetics additionally provides nucleation processes in a temperature-controlled manner and on a shorter time and length scale. We have integrated both approaches in a hybrid algorithm, which describes adsorption, nucleation, and structure evolution processes at solid-liquid and solid-gas interfaces on both time and length scales. The short term nucleation is resolved by the Monte-Carlo generated dynamics of an anisotropic Ising model, whose interaction parameters stem from first-principles calculations. The long-term microstructure dynamics is calculated by the phase-field method. Several growth modes are distinguished: In addition to step-flow growth the nucleation processes on the terraces can lead to roughening or an epitaxial layer-by-layer growth controlled by temperature and by flux.

Keywords: Burton-Cabrera-Frank; Hybrid model; Monte-Carlo; phase-field; vicinal; nucleation

  • Lecture (Conference)
    72. Jahrestagung der DPG und DPG Frühjahrstagung des Arbeitskreises Festkörperphysik, 25.-29.02.2008, Berlin, Germany

Permalink: https://www.hzdr.de/publications/Publ-10882
Publ.-Id: 10882