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An emulator for kinetic Monte Carlo simulations of kinetically controlled metal electrodeposition
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Crevillén-García, David, Leung, Puiki and Shah, Akeel A. (2019) An emulator for kinetic Monte Carlo simulations of kinetically controlled metal electrodeposition. Journal of Physics: Conference Series, 1053 . 012081. doi:10.1088/1742-6596/1053/1/012081 ISSN 1742-6596.
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Official URL: https://doi.org/10.1088/1742-6596/1053/1/012081
Abstract
In recent years there has been an increasing interest in developing models for atomistic- scale simulations of electrochemical metal deposition processes. One the most interesting and challenging features of such models is their capability to reproduce the physical evolution of the final deposition shape in a practical time scale. To date, most of the available models are limited to the simulation of a few nanoseconds of the physical phenomenon, for instance molecular dynamics, and there are very few methods, including kinetic Monte Carlo, that can reach to reproduce some seconds due to the requirement of an enormous computational cost. In this paper we present a surrogate-assisted kinetic Monte Carlo method based on Gaussian process emulation as a tool for predicting the final electrodeposition shape in a kinetically controlled copper electrodeposition on a gold substrate. The main advantage of this method is its ability to dramatically reduce the computational cost of the kinetic Monte Carlo simulation while yielding accurate results.
Item Type: | Journal Article | ||||||
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Subjects: | Q Science > Q Science (General) Q Science > QA Mathematics T Technology > TN Mining engineering. Metallurgy |
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Divisions: | Faculty of Science, Engineering and Medicine > Engineering > Engineering | ||||||
Library of Congress Subject Headings (LCSH): | Electroforming -- Simulation methods, Electrometallurgy, Monte Carlo method | ||||||
Journal or Publication Title: | Journal of Physics: Conference Series | ||||||
Publisher: | Institute of Physics Publishing Ltd. | ||||||
ISSN: | 1742-6596 | ||||||
Official Date: | 26 July 2019 | ||||||
Dates: |
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Volume: | 1053 | ||||||
Article Number: | 012081 | ||||||
DOI: | 10.1088/1742-6596/1053/1/012081 | ||||||
Status: | Peer Reviewed | ||||||
Publication Status: | Published | ||||||
Access rights to Published version: | Open Access (Creative Commons) | ||||||
Date of first compliant deposit: | 22 May 2018 | ||||||
Date of first compliant Open Access: | 16 October 2018 | ||||||
RIOXX Funder/Project Grant: |
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