Phase-field method for epitaxial kinetics on surfaces

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Title: Phase-field method for epitaxial kinetics on surfaces
Authors: Posthuma de Boer, J
Ford, IJ
Kantorovich, L
Vvedensky, DD
Item Type: Journal Article
Abstract: We present a procedure for simulating epitaxial growth based on the phase-field method. We consider a basic model in which growth is initiated by a flux of atoms onto a heated surface. The deposited atoms diffuse in the presence of this flux and eventually collide to form islands which grow and decay by the attachment and detachment of migrating atoms at their edges. Our implementation of the phase-field method for this model includes uniform deposition, isotropic surface diffusion, and stochastic nucleation (in both space and time), which creates islands whose boundaries evolve as the surface atoms "condense" into and "evaporate" from the islands. Computations using this model in the submonolayer regime, prior to any appreciable coalescence of islands, agree with the results of kinetic Monte Carlo (KMC) simulations for the coverage-dependence of adatom and island densities and island-size distributions, for both reversible and irreversible growth. The scaling of the island density, as obtained from homogeneous rate equations, agrees with KMC simulations for irreversible growth and for reversible growth for varying deposition flux at constant temperature. For reversible growth with varying temperature but constant flux, agreement relies on an estimate of the formation energy of the critical cluster. Taken together, our results provide a comprehensive analysis of the phase-field method in the submonolayer regime of epitaxial growth, including the verification of the main scaling laws for adatoms and island densities and the scaling functions for island-size distributions, and point to the areas where the method can be extended and improved.
Issue Date: 21-Nov-2018
Date of Acceptance: 8-Oct-2018
ISSN: 0021-9606
Publisher: AIP Publishing
Journal / Book Title: Journal of Chemical Physics
Volume: 149
Issue: 19
Copyright Statement: © 2018 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics. The following article appeared in J. Chem. Phys. 149, 194107 (2018) and may be found at
Sponsor/Funder: Engineering & Physical Science Research Council (EPSRC)
Funder's Grant Number: EP/K503381/1
Keywords: 02 Physical Sciences
03 Chemical Sciences
09 Engineering
Chemical Physics
Publication Status: Published
Conference Place: United States
Article Number: 194107
Online Publication Date: 2018-11-20
Appears in Collections:Condensed Matter Theory
Faculty of Natural Sciences

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