New method for fast simulation of adsorbate dynamics

P. V. Kumar, Steven J. Warakomski, Kristen Ann Fichthorn

Research output: Contribution to journalArticle

1 Citation (Scopus)

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.

Original languageEnglish (US)
Pages (from-to)77-82
Number of pages6
JournalMaterials Research Society Symposium - Proceedings
Volume399
StatePublished - 1996

Fingerprint

Adsorbates
Metals
simulation
interatomic forces
Film growth
metals
metal surfaces
Monte Carlo method
Monte Carlo methods
sampling
Sampling
Thin films
Atoms
thin films
atoms

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials

Cite this

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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.",
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New method for fast simulation of adsorbate dynamics. / Kumar, P. V.; Warakomski, Steven J.; Fichthorn, Kristen Ann.

In: Materials Research Society Symposium - Proceedings, Vol. 399, 1996, p. 77-82.

Research output: Contribution to journalArticle

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AU - Warakomski, Steven J.

AU - Fichthorn, Kristen Ann

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