DOI: 10.1063/1.457599. Self-diffusion on the Lennard-Jones fcc(111) surface: Effects of temperature on dynamical corrections

Self-diffusion on the Lennard-Jones fcc(111) surface: Effects of temperature on dynamical corrections

10.1063/1.457599

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

Surface self-diffusion constants have been calculated for the single component Lennard-Jones fcc(111) system using the dynamical corrections formalism for transition state theory (TST). At high temperatures, these results are found to be in agreement with previous molecular dynamics calculations. Over the extended temperature range in which this method is valid, deviations from Arrhenius behavior are observed. At lower temperatures, a noticeable contribution to the diffusion constant stems from trajectories in which the adatom recrosses the TST boundary, often due to a direction-reversing collision with the substrate atom on the far side of the binding site. This produces a dip in the dynamical correction factor centered around a reduced temperature of T=0.038. At higher temperatures, the expected multiple-jump effects are observed.

Bibliography

Cohen, J. M., & Voter, A. F. (1989). Self-diffusion on the Lennard-Jones fcc(111) surface: Effects of temperature on dynamical corrections. The Journal of Chemical Physics, 91(8), 5082â5086.

Authors 2

J. M. Cohen (first)
A. F. Voter (additional)

References 25 Referenced 28

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Dates

Type	When
Created	23 years, 1 month ago (July 26, 2002, 9:12 a.m.)
Deposited	1 year, 6 months ago (Feb. 10, 2024, 5:40 a.m.)
Indexed	1 year, 6 months ago (Feb. 10, 2024, 9:58 p.m.)
Issued	35 years, 10 months ago (Oct. 15, 1989)
Published	35 years, 10 months ago (Oct. 15, 1989)
Published Print	35 years, 10 months ago (Oct. 15, 1989)

Funders 0

None

BibTeX

@article{Cohen_1989, title={Self-diffusion on the Lennard-Jones fcc(111) surface: Effects of temperature on dynamical corrections}, volume={91}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.457599}, DOI={10.1063/1.457599}, number={8}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Cohen, J. M. and Voter, A. F.}, year={1989}, month=oct, pages={5082–5086} }

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