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A New Method for Fast Simulation of Adsorbate Dynamics

Published online by Cambridge University Press:  21 February 2011

P.V. Kumar ,
Steven J. Warakomski  and
Kristen A. Fichthorn
P.V. Kumar
Affiliation:
Departments of Chemical Engineering and Physics Pennsylvania State University University Park, PA 16802
Steven J. Warakomski
Affiliation:
Departments of Chemical Engineering and Physics Pennsylvania State University University Park, PA 16802
Kristen A. Fichthorn
Affiliation:
Departments of Chemical Engineering and Physics Pennsylvania State University University Park, PA 16802
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Abstract

We present a dynamical version of the Smart Monte Carlo method to model the diffusion dynamics of a metal atom on a metal surface. This method, in conjunction with umbrella sampling, can be used to simulate the dynamics of metal thin film growth, including all relevant atomic-scale phenomenon, over long time scales, characteristic of experimental studies. To demonstrate the accuracy of this method we simulate the dynamics of Rh on Rh(111) and Cu on Cu(100). Interatomic forces are modeled with Lennard-Jones and Corrective-Effective-Medium potentials for the Rh and Cu systems, respectively. We show that this new simulation method correctly reproduces the diffusion dynamics and, with some modification, allows us to reach experimental time scales.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 399: Symposium D – Evolution of Epitaxial Structure and Morphology , 1995 , 77
Copyright
Copyright © Materials Research Society 1996

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References

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