Abstract
Molecular dynamics methods are used to study the kinetics of the migration of impurity atoms due to the diffusion of vacancies on a honeycomb-type lattice. A particular attention is paid to examining how the impurity diffusion coefficient depends on the coverage of vacancies ϑv. It is shown that, in the limit of vanishingly small concentration of vacancies, ϑv ≪ 1, this dependence is linear, with the simulation results being consistent with the predictions of our analytical theory. With increasing ϑv, the diffusion coefficient begins to grow nonlinearly, correlating with the increase in the size of the percolation clusters. Above the percolation threshold, the impurity diffusion coefficient tends rapidly to its value for a surface without obstacles.
This is a preview of subscription content, log in via an institution to check access.
Similar content being viewed by others
References
T. Flores, S. Junghans, and M. Wutting, Surf. Sci. 371, 14 (1997).
A. K. Schmid, J. C. Hamilton, N. C. Bartelt, et al., Phys. Rev. Lett. 77, 2977 (1996).
R. van Gastel, E. Somfai, S. B. van Albada, et al., Phys. Rev. Lett. 86, 1562 (2001).
M. L. Grant, B. S. Swartzentruber, N. C. Bartelt, et al., Phys. Rev. Lett. 86, 4588 (2001).
M. L. Anderson, N. C. Bartelt, and B. S. Swartzentruber, Surf. Sci. 538, 53 (2003).
M. L. Anderson, M. J. D’Amato, P. J. Feibelman, et al., Phys. Rev. Lett. 90, 126102 (2003).
R. van Gastel, R. van Moere, H. J. W. Zandvliet, et al., Surf. Sci. 605, 1956 (2011).
M. J. A. Brummelhuis and H. J. Hilhorst, J. Stat. Phys. 53, 249 (1988).
J. B. Hannon, C. Klünker, M. Geisen, et al., Phys. Rev. Lett. 79, 2506 (1997).
T. J. Newman, Phys. Rev. B 59, 13754 (1999).
E. Somfai, R. van Gastel, S. B. van Albada, et al., Surf. Sci. 521, 26 (2002).
Z. Toroszkai, Int. J. Mod. Phys. B 11, 3343 (1998).
O. Bénichou and G. Oshanin, Phys. Rev. E 66, 031101 (2002).
M. J. A. Brummelhuis and H. J. Hilhorst, Physica A 156, 575 (1989).
A. S. Prostnev and B. R. Shub, Russ. J. Phys. Chem. B 5, 525 (2011).
A. S. Prostnev and B. R. Shub, Russ. J. Phys. Chem. B 6, 65 (2012).
A. S. Prostnev and B. R. Shub, Russ. J. Phys. Chem. B 10, 547 (2016).
J. R. Hamming, Phys. Rev. A 136, 1758 (1964).
A. S. Prostnev and B. R. Shub, Russ. J. Phys. Chem. B 7, 568 (2013).
A. S. Prostnev and B. R. Shub, Russ. J. Phys. Chem. B 8, 420 (2014).
D. T. Gillespie, J. Comput. Phys. 22, 403 (1976).
P. Hanusse and A. Blanché, J. Chem. Phys. 74, 6148 (1981).
W. Koh and K. T. Blackwell, J. Chem. Phys. 134, 154103 (2011).
I. M. Sokolov, Sov. Phys. Usp. 29, 924 (1986).
D. Stauffer and A. Aharone, Introduction to Percolation Theory (Taylor and Francis, London, 1991).
Author information
Authors and Affiliations
Corresponding author
Additional information
Original Russian Text © A.S. Prostnev, B.R. Shub, 2016, published in Khimicheskaya Fizika, 2016, Vol. 35, No. 11, pp. 75–80.
Rights and permissions
About this article
Cite this article
Prostnev, A.S., Shub, B.R. Simulation of the diffusion of atoms in a dense adsorbed layer with a hexagonal structure. Russ. J. Phys. Chem. B 10, 1022–1026 (2016). https://doi.org/10.1134/S1990793116060087
Received:
Published:
Issue Date:
DOI: https://doi.org/10.1134/S1990793116060087