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Island shapes, island densities, and stacking-fault formation on Ir(III): Kinetic Monte Carlo simulations and experiments

Muller, M. and Albe, K. and Busse, C. and Thoma, A. and Michely, T. (2005):
Island shapes, island densities, and stacking-fault formation on Ir(III): Kinetic Monte Carlo simulations and experiments.
In: Phys. Rev. B, American Physical Society, pp. 075407-1, 71, (7), ISSN 1098-0121,
[Article]

Abstract

Submonolayer homoepitaxy on Ir(111) is studied by a refined kinetic lattice Monte Carlo (KLMC) model and compared to results obtained from scanning tunneling microscopy experiments. The KLMC model not only considers individual atomic jumps on regular and stacking-fault sites, but also describes the cooperative motion of small adatom clusters, which determines the temperature-dependent probability of stacking-fault island formation. A complete catalog of diffusion processes at island edges is included that allows one to model the variations of island shapes with temperature. By taking input parameters for cluster and edge diffusion from experiments, calculated island densities as well as the probability of stacking-fault formation agree very well with experimental results for different temperatures. The comparison of simulated and experimental island shapes, however, reveals obvious differences. After systematic modifications of the event database for edge diffusion processes, all features of island shape evolution are well reproduced.

Item Type: Article
Erschienen: 2005
Creators: Muller, M. and Albe, K. and Busse, C. and Thoma, A. and Michely, T.
Title: Island shapes, island densities, and stacking-fault formation on Ir(III): Kinetic Monte Carlo simulations and experiments
Language: English
Abstract:

Submonolayer homoepitaxy on Ir(111) is studied by a refined kinetic lattice Monte Carlo (KLMC) model and compared to results obtained from scanning tunneling microscopy experiments. The KLMC model not only considers individual atomic jumps on regular and stacking-fault sites, but also describes the cooperative motion of small adatom clusters, which determines the temperature-dependent probability of stacking-fault island formation. A complete catalog of diffusion processes at island edges is included that allows one to model the variations of island shapes with temperature. By taking input parameters for cluster and edge diffusion from experiments, calculated island densities as well as the probability of stacking-fault formation agree very well with experimental results for different temperatures. The comparison of simulated and experimental island shapes, however, reveals obvious differences. After systematic modifications of the event database for edge diffusion processes, all features of island shape evolution are well reproduced.

Journal or Publication Title: Phys. Rev. B
Volume: 71
Number: 7
Publisher: American Physical Society
Uncontrolled Keywords: HOMOEPITAXIAL GROWTH, SURFACE-DIFFUSION, IR(111) SURFACE, SELF-DIFFUSION, METAL-SURFACES, IR-X, CLUSTERS, BEHAVIOR, COMPACT, DISSOCIATION
Divisions: 11 Department of Materials and Earth Sciences > Material Science > Materials Modelling
11 Department of Materials and Earth Sciences > Material Science
11 Department of Materials and Earth Sciences
Date Deposited: 28 Feb 2012 14:05
Funders: This work was supported in part by the Deutsche Forschungsgemeinschaft through the project “Atomare Prozesse beim homoepitaktischen Schichtwachstum.”
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