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Refined BCF-type boundary conditions for mesoscale surface step dynamics

TitleRefined BCF-type boundary conditions for mesoscale surface step dynamics
Publication TypeJournal Article
Year of Publication2015
AuthorsZhao, RJ, Ackerman, DM, Evans, JW
JournalPhysical Review B
Date Published06
Type of ArticleArticle
ISBN Number1098-0121
Accession NumberWOS:000356792300004
Keywordscrystal-surfaces, diffusion, growth, kinetics, molecular-beam epitaxy, si(001)

tructure. These coefficients are generally higher for rough steps than for smooth steps, reflecting a higher propensity for capture of diffusing terrace adatoms due to a higher kink density. Such refined coefficients also depend on the local environment of the step and can even become negative (corresponding to net detachment despite an excess adatom density) for a smooth step in close proximity to a rough step. Our key observation is that incorporation of these refined kinetic coefficients into a BCF-type step dynamics treatment recovers quantitatively the mesoscale step-pairing behavior observed in the KMC simulations.

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Chemical Physics

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PCTC Catalysis