Eur. Phys. J. B (2013) 86: 359
https://doi.org/10.1140/epjb/e2013-40440-5

Regular Article

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

¹ Institute of Physics, Academy of Science of the Czech Republic, Na Slovance 2, 18221 Prague, Czech Republic
² Department of Chemical Engineering and Materials Science, University of California, Davis, CA 95616, USA
³ Department of Materials Science and Engineering University of California Berkeley, Berkeley, California 94720, USA
⁴ Department of Applied Physics and COMP CoE, Aalto University School of Science, P.O. Box 11000, 00076 Aalto, Espoo, Finland
⁵ Department of Physics, Brown University, Providence RI 02912-1843, USA

^a e-mail: kotrla@fzu.cz

Received: 25 April 2013
Received in final form: 18 June 2013
Published online: 28 August 2013

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.