Rigorous derivation of the rate equations for epitaxial growth

• Published in: Journal of statistical mechanics Vol. 2013; no. 6; pp. P06001 - 20
• Main Authors: Tokar, V I, Dreyssé, H
• Format: Journal Article
• Language: English
• Published: IOP Publishing and SISSA 01.06.2013
• Subjects: Computer simulation; Decoupling; Density; Epitaxial growth; Islands; Mathematical analysis; Monomers; Monte Carlo methods
• ISSN: 1742-5468; 1742-5468
• DOI: 10.1088/1742-5468/2013/06/P06001

In the framework of the second quantization representation of the master equation governing irreversible epitaxial growth, exact equations describing the evolution of the island densities have been obtained. Their decoupling within a mean field-type approximation with the unknown correlation functions replaced by capture numbers (CNs) has been used to derive a closed set of rate equations. The latter have been compared with the exact equations to obtain rigorous definitions of the CNs. The CN that describes the nucleation of dimer islands from two mobile monomers has been measured in exact kinetic Monte Carlo simulations with the use of the rigorous definition. Strong disagreement with the literature values calculated within alternative techniques has been found, especially at low surface coverage. Plausible causes for the discrepancies are suggested. Another important result of the rigorous approach is the rate equation with the term describing the monomer diffusion. This equation significantly differs from the widely used equations of this kind known from the literature. Arguments in favour of our approach are given.