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

Journal Article · Thu May 01 00:00:00 EDT 2008 · Journal of Computational Physics

DOI:https://doi.org/10.1016/j.jcp.2008.01.056· OSTI ID:21159382

Zheming, Zheng ^[1]; Stephens, Ryan M; Braatz, Richard D; Alkire, Richard C ^[2]

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1. Department of Mechanical Engineering, University of California Santa Barbara, Santa Barbara, CA 93106 (United States)
2. Department of Chemical and Biomolecular Engineering, University of Illinois at Urbana-Champaign, Urbana, IL 61801 (United States)

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.

• OSTI ID: 21159382
• Journal Information: Journal of Computational Physics, Vol. 227, Issue 10; Other Information: DOI: 10.1016/j.jcp.2008.01.056; PII: S0021-9991(08)00072-7; Copyright (c) 2008 Elsevier Science B.V., Amsterdam, The Netherlands, All rights reserved; Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-9991
• Country of Publication: United States
• Language: English

Related Subjects

71 CLASSICAL AND QUANTUM MECHANICS
GENERAL PHYSICS
ADDITIVES
ALGORITHMS
CHEMICAL REACTIONS
COMPUTERIZED SIMULATION
COPPER
DIFFUSION
ELECTRODEPOSITION
H CODES
MATHEMATICAL MODELS
MONTE CARLO METHOD
STOCHASTIC PROCESSES