A new diffuse-interface model for step flow in epitaxial growth

In this work, we consider epitaxial growth of thin crystalline films. Thereby, we propose a new diffuse-interface approximation of a semi-continuous model resolving atomic distances in the growth direction but being coarse-grained in the lateral directions. Mathematically, this leads to a free boundary problem proposed by Burton, Cabrera and Frank for steps separating terraces of different atomic heights. The evolution of the steps is coupled to a diffusion equation for the adatom (adsorbed atom) concentration fulfilling Robin–type boundary conditions at the steps. Our approach allows to incorporate an Ehrlich–Schwoebel barrier as well as diffusion along step edges into a diffuse-interface model. This model results in a Cahn–Hilliard equation with a degenerate mobility coupled to diffusion equations on the terraces with a diffuse-interface description of the boundary conditions at the steps. We provide a justification by matched asymptotic expansions formally showing the convergence of the diffuse-interface model towards the sharp-interface model as the interface width shrinks to zero. The results of the asymptotic analysis are numerically reproduced by a finite element discretisation.