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Multiscale modeling of submonolayer growth for Fe/Mo(110)
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SYSNO ASEP 0399250 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title Multiscale modeling of submonolayer growth for Fe/Mo(110) Author(s) Mašín, Martin (FZU-D)
Kotrla, Miroslav (FZU-D) RID, ORCID
Yang, B. (GB)
Asta, M. (US)
Jahma, M.O. (FI)
Ala-Nissila, T. (US)Source Title European Physical Journal B. - : Springer - ISSN 1434-6028
Roč. 86, č. 8 (2013), s. 359-365Number of pages 7 s. Language eng - English Country DE - Germany Keywords Monte Carlo simulations ; kinetic rate equations ; total energy calculations ; epitaxial growth ; cluster diffusion ; island growth Subject RIV BM - Solid Matter Physics ; Magnetism R&D Projects GA202/09/0775 GA ČR - Czech Science Foundation (CSF) Institutional support FZU-D - RVO:68378271 UT WOS 000323742400022 DOI 10.1140/epjb/e2013-40440-5 Annotation We use a multiscale approach to study a lattice-gas model of submonolayer growth of Fe/Mo(110) by Molecular Beam Epitaxy. Model is based on our first-principles calculations of the diffusion barrier and adatom interactions. The model is investigated by equilibrium Monte Carlo simulations to compute the diffusion coefficients of Fe islands. Coefficients are then used as input to the coarse-grained kinetic rate equation (KRE) approach. We also developed 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. Workplace Institute of Physics Contact Kristina Potocká, potocka@fzu.cz, Tel.: 220 318 579 Year of Publishing 2014
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