![](/images/graphics-bg.png)
Multiscale Modeling of Au-Island Ripening on Au(100)
Joint Authors
Keith, John A.
Comas-Vives, Aleix
Mesgar, Mostafa
Naderian, Maryam
Jacob, Timo
Fantauzzi, Donato
Kleiner, Karin
Mueller, Jonathan E.
Anton, Josef
Source
Advances in Physical Chemistry
Issue
Vol. 2011, Issue 2011 (31 Dec. 2011), pp.1-11, 11 p.
Publisher
Hindawi Publishing Corporation
Publication Date
2012-02-08
Country of Publication
Egypt
No. of Pages
11
Main Subjects
Abstract EN
We describe a multiscale modeling hierarchy for the particular case of Au-island ripening on Au(100).
Starting at the microscopic scale, density functional theory was used to investigate a limited number of self-diffusion processes on perfect and imperfect Au(100) surfaces.
The obtained structural and energetic information served as basis for optimizing a reactive forcefield (here ReaxFF), which afterwards was used to address the mesoscopic scale.
Reactive force field simulations were performed to investigate more diffusion possibilities at a lower computational cost but with similar accuracy.
Finally, we reached the macroscale by means of kinetic Monte Carlo (kMC) simulations.
The reaction rates for the reaction process database used in the kMC simulations were generated using the reactive force field.
Using this strategy, we simulated nucleation, aggregation, and fluctuation processes for monoatomic high islands on Au(100) and modeled their equilibrium shape structures.
Finally, by calculating the step line tension at different temperatures, we were able to make a direct comparison with available experimental data.
American Psychological Association (APA)
Kleiner, Karin& Comas-Vives, Aleix& Naderian, Maryam& Mueller, Jonathan E.& Fantauzzi, Donato& Mesgar, Mostafa…[et al.]. 2012. Multiscale Modeling of Au-Island Ripening on Au(100). Advances in Physical Chemistry،Vol. 2011, no. 2011, pp.1-11.
https://search.emarefa.net/detail/BIM-457591
Modern Language Association (MLA)
Kleiner, Karin…[et al.]. Multiscale Modeling of Au-Island Ripening on Au(100). Advances in Physical Chemistry No. 2011 (2011), pp.1-11.
https://search.emarefa.net/detail/BIM-457591
American Medical Association (AMA)
Kleiner, Karin& Comas-Vives, Aleix& Naderian, Maryam& Mueller, Jonathan E.& Fantauzzi, Donato& Mesgar, Mostafa…[et al.]. Multiscale Modeling of Au-Island Ripening on Au(100). Advances in Physical Chemistry. 2012. Vol. 2011, no. 2011, pp.1-11.
https://search.emarefa.net/detail/BIM-457591
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references
Record ID
BIM-457591