- Journal Home
- Volume 36 - 2024
- Volume 35 - 2024
- Volume 34 - 2023
- Volume 33 - 2023
- Volume 32 - 2022
- Volume 31 - 2022
- Volume 30 - 2021
- Volume 29 - 2021
- Volume 28 - 2020
- Volume 27 - 2020
- Volume 26 - 2019
- Volume 25 - 2019
- Volume 24 - 2018
- Volume 23 - 2018
- Volume 22 - 2017
- Volume 21 - 2017
- Volume 20 - 2016
- Volume 19 - 2016
- Volume 18 - 2015
- Volume 17 - 2015
- Volume 16 - 2014
- Volume 15 - 2014
- Volume 14 - 2013
- Volume 13 - 2013
- Volume 12 - 2012
- Volume 11 - 2012
- Volume 10 - 2011
- Volume 9 - 2011
- Volume 8 - 2010
- Volume 7 - 2010
- Volume 6 - 2009
- Volume 5 - 2009
- Volume 4 - 2008
- Volume 3 - 2008
- Volume 2 - 2007
- Volume 1 - 2006
Commun. Comput. Phys., 10 (2011), pp. 920-939.
Published online: 2011-10
Cited by
- BibTex
- RIS
- TXT
A lattice Kinetic Monte Carlo (KMC) approach is considered to study the statistical properties of the diffusion of Pt atom clusters on a Pt(111) surface. The interatomic potential experienced by the diffusing atoms is calculated by the embedded atom method and the hopping barrier for the allowed atomic movements are calculated using the Nudged Elastic Band method. The diffusion coefficient is computed for various cluster sizes and system temperatures. The obtained results are in agreement with the ones obtained in previous experimental and theoretical works. A simple scaling argument is proposed for the size dependence of the diffusion coefficient's prefactor. A detailed statistical analysis of the event by event KMC dynamics reveals two important and co-existing mechanisms for the diffusion of the cluster's center of mass. At low temperatures (below T=400K) the dominating mechanism responsible for the displacement of the cluster's center of mass is the periphery (or edge) diffusion of the atoms. At high temperatures (above T=800K) the dissociation and recombination of the clusters becomes more and more important.
}, issn = {1991-7120}, doi = {https://doi.org/10.4208/cicp.130410.031210a}, url = {http://global-sci.org/intro/article_detail/cicp/7469.html} }A lattice Kinetic Monte Carlo (KMC) approach is considered to study the statistical properties of the diffusion of Pt atom clusters on a Pt(111) surface. The interatomic potential experienced by the diffusing atoms is calculated by the embedded atom method and the hopping barrier for the allowed atomic movements are calculated using the Nudged Elastic Band method. The diffusion coefficient is computed for various cluster sizes and system temperatures. The obtained results are in agreement with the ones obtained in previous experimental and theoretical works. A simple scaling argument is proposed for the size dependence of the diffusion coefficient's prefactor. A detailed statistical analysis of the event by event KMC dynamics reveals two important and co-existing mechanisms for the diffusion of the cluster's center of mass. At low temperatures (below T=400K) the dominating mechanism responsible for the displacement of the cluster's center of mass is the periphery (or edge) diffusion of the atoms. At high temperatures (above T=800K) the dissociation and recombination of the clusters becomes more and more important.