A hybrid multiscale kinetic Monte Carlo method for simulation of copper electrodeposition

A hybrid multiscale kinetic Monte Carlo (HMKMC) method for speeding up the simulation of copper electrodeposition is presented. The fast diffusion events are simulated deterministically with a heterogeneous diffusion model which considers site-blocking effects of additives. Chemical reactions are si...

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Bibliographic Details
Published inJournal of computational physics Vol. 227; no. 10; pp. 5184 - 5199
Main Authors Zheng, Zheming, Stephens, Ryan M., Braatz, Richard D., Alkire, Richard C., Petzold, Linda R.
Format Journal Article
LanguageEnglish
Published Amsterdam Elsevier Inc 01.05.2008
Elsevier
Subjects
ADDITIVES
ALGORITHMS
CHEMICAL REACTIONS
CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS
Computational techniques
COMPUTERIZED SIMULATION
COPPER
Copper electrodeposition
DIFFUSION
ELECTRODEPOSITION
Exact sciences and technology
H CODES
Kinetic Monte Carlo
Mathematical methods in physics
MATHEMATICAL MODELS
MONTE CARLO METHOD
Multiscale simulation
Physics
STOCHASTIC PROCESSES
Stochastic simulation algorithm
Copper electrodeposition
Multiscale simulation
Kinetic Monte Carlo
Stochastic simulation algorithm
Monte Carlo methods
Algorithms
Chemical reactions
Stochastic simulation
Models
Calculation
Diffusion
Calculation methods
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Summary:A hybrid multiscale kinetic Monte Carlo (HMKMC) method for speeding up the simulation of copper electrodeposition is presented. The fast diffusion events are simulated deterministically with a heterogeneous diffusion model which considers site-blocking effects of additives. Chemical reactions are simulated by an accelerated (tau-leaping) method for discrete stochastic simulation which adaptively selects exact discrete stochastic simulation for the appropriate reaction whenever that is necessary. The HMKMC method is seen to be accurate and highly efficient.
Bibliography:ObjectType-Article-2
SourceType-Scholarly Journals-1
ObjectType-Feature-1
content type line 23
ISSN:0021-9991
1090-2716
DOI:10.1016/j.jcp.2008.01.056