Multiscale modeling of submonolayer growth for Fe/Mo (110)

Martin Mašín, Miroslav Kotrla (), Bo Yang, Mark Asta, Mika O. Jahma and Tapio Ala-Nissila

The European Physical Journal B: Condensed Matter and Complex Systems, 2013, vol. 86, issue 8, 1-7

Abstract: We use a multiscale approach to study a lattice-gas model of submonolayer growth of Fe/Mo (110) by Molecular Beam Epitaxy. To begin with, we construct a two-dimensional lattice-gas model of the Fe/Mo (110) system based on our first-principles calculations of the monomer diffusion barrier and adatom-adatom interactions. The model is investigated by equilibrium Monte Carlo (MC) simulations to compute the diffusion coefficients of Fe islands of different sizes. These diffusion coefficients are used as input to the coarse-grained kinetic rate equation (KRE) approach. We also evaluate effects of the range of Fe-Fe interaction, restriction of interaction to third nearest neighbors allowed to develop feasible atomistic kinetic Monte Carlo (KMC) model. We calculate time evolution of the island size distributions by both KMC and KRE methods and find good agreement between the two methods. Copyright EDP Sciences, SIF, Springer-Verlag Berlin Heidelberg 2013

Keywords: Solid State and Materials (search for similar items in EconPapers)
Date: 2013
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DOI: 10.1140/epjb/e2013-40440-5

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