Commun. Comput. Phys.,
A Simple Kinetic Monte Carlo Approach for Epitaxial Submonolayer Growth
Robert Deak 1, Zoltan Neda 2*, Peter B. Barna 31 Eotvos Lorand University, Department of Materials Science, H-1117 Budapest, Hungary; and Babes-Bolyai University, Department of Theoretical and Computational Physics, Cluj-Napoca, RO-400084, Romania.
2 Babes-Bolyai University, Department of Theoretical and Computational Physics, Cluj-Napoca, RO-400084, Romania.
3 Research Institute for Technical Physics and Materials Science, H-1525, Budapest, P.O box 49, Hungary.
Received 16 August 2007; Accepted (in revised version) 10 September 2007
Available online 11 December 2007
Two-component submonolayer growth on triangular lattice is qualitatively studied by kinetic Monte Carlo techniques. The hopping barrier governing surface diffusion of the atoms is estimated using pair interaction potentials. Several degrees of freedoms enhancing the surface diffusion of atoms are also introduced. The main advantages of the presented technique are the reduced number of free parameters and the clear diffusion activated mechanism for the segregation of different types of atoms. The potential of this method is exemplified by reproducing (i) phase-boundary creation and dynamics related to vacancies and stacking faults; (ii) a special co-deposition and segregation process where the segregated atoms of the second component surround the islands formed by the first type of atoms.
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PACS: 11.25.Hf, 123.1K
Key words: Submonolayer epitaxial growth, kinetic Monte Carlo, pattern formation, two-component systems, segregation.
Email: firstname.lastname@example.org (R. Deak), email@example.com (Z. Neda), firstname.lastname@example.org (P. B. Barna)