Publicou 6 edições por ano
ISSN Imprimir: 1543-1649
ISSN On-line: 1940-4352
Indexed in
Coarse-Grained Kinetic Monte Carlo Simulation of Copper Electrodeposition with Additives
RESUMO
A (2+1)D kinetic Monte Carlo (KMC) code was developed for coarse-grained as well as atomic-scale simulations that require detailed consideration of complex surface-reaction mechanisms associated with electrodeposition of copper in the presence of additives. The physical system chosen for simulation is similar to that used by the microelectronics industry to fabricate on-chip interconnects, where additives are used to tailor shape evolution. Although economically significant, such systems are often designed in an empirical manner that would be greatly enhanced by improved understanding of the additive mechanism gained through simulations. By comparing simulated results at atomic as well as coarse-grained scales with theoretical results obtained analytically for various limiting cases of behavior, the validity of the KMC code was tested. It was found that the surface roughness at a specified length scale can be accurately simulated by using a coarse-grained KMC code with lattice spacing of 1/10 or smaller than that of the specified length scalea result that is particularly useful for comparing experimental data on surface roughness with numerical simulations. For second-order homogeneous surface reactions, it is shown that the KMC-simulated surface coverage approaches the analytical surface coverage as surface mixing is increased by increasing the surface diffusion rate. The results verified the numerical accuracy and the reduced computational cost of the coarse-grained KMC approach for simulating complex chemical and electrochemical mechanisms.
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Drews Timothy O., Radisic Aleksandar, Erlebacher Jonah, Braatz Richard D., Searson Peter C., Alkire Richard C., Stochastic Simulation of the Early Stages of Kinetically Limited Electrodeposition, Journal of The Electrochemical Society, 153, 6, 2006. Crossref
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Rusli Effendi, Xue Feng, Drews Timothy O., Vereecken Philippe M., Andricacos Panos, Deligianni Hariklia, Braatz Richard D., Alkire Richard C., Effect of Additives on Shape Evolution during Electrodeposition, Journal of The Electrochemical Society, 154, 11, 2007. Crossref
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Stephens Ryan M., Willis Matthew, Alkire Richard C., Additive-Assisted Nucleation and Growth by Electrodeposition, Journal of The Electrochemical Society, 156, 10, 2009. Crossref
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Stephens Ryan M., Alkire Richard C., Simulation of Kinetically Limited Nucleation and Growth at Monatomic Step Edges, Journal of The Electrochemical Society, 154, 8, 2007. Crossref
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Li Xiaohai, Drews Timothy O., Rusli Effendi, Xue Feng, He Yuan, Braatz Richard, Alkire Richard, Effect of Additives on Shape Evolution during Electrodeposition, Journal of The Electrochemical Society, 154, 4, 2007. Crossref
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Stephens Ryan M., Alkire Richard C., Island Dynamics Algorithm for Kinetically Limited Electrochemical Nucleation of Copper with Additives onto a Foreign Substrate, Journal of The Electrochemical Society, 156, 1, 2009. Crossref
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Braatz R.D., Alkire R.C., Seebauer E., Rusli E., Gunawan R., Drews T.O., Li X., He Y., Perspectives on the design and control of multiscale systems, Journal of Process Control, 16, 3, 2006. Crossref
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Braatz Richard D., Alkire Richard C., Seebauer Edmund G., Drews Timothy O., Rusli Effendi, Karulkar Mohan, Xue Feng, Qin Yan, Jung Michael Y.L., Gunawan Rudiyanto, A multiscale systems approach to microelectronic processes, Computers & Chemical Engineering, 30, 10-12, 2006. Crossref
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Methekar Ravi N., Northrop Paul W. C., Chen Kejia, Braatz Richard D., Subramanian Venkat R., Kinetic Monte Carlo Simulation of Surface Heterogeneity in Graphite Anodes for Lithium-Ion Batteries: Passive Layer Formation, Journal of The Electrochemical Society, 158, 4, 2011. Crossref
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Rusli Effendi, Drews Timothy O., Ma David L., Alkire Richard C., Braatz Richard D., Robust nonlinear feedback–feedforward control of a coupled kinetic Monte Carlo–finite difference simulation, Journal of Process Control, 16, 4, 2006. Crossref
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Zheng Zheming, Stephens Ryan M., Braatz Richard D., Alkire Richard C., Petzold Linda R., A hybrid multiscale kinetic Monte Carlo method for simulation of copper electrodeposition, Journal of Computational Physics, 227, 10, 2008. Crossref
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Drews Timothy O., Braatz Richard D., Alkire Richard C., Monte Carlo Simulation of Kinetically Limited Electrodeposition on a Surface with Metal Seed Clusters, Zeitschrift für Physikalische Chemie, 221, 9-10, 2007. Crossref
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Boudouh Hassane, Guessasma Sofiane, Essehli Rachid, Aissat Abdelkader, Monte Carlo Simulation of Ion-Exchange Response of Copper Sulfide Ion Selective Electrode for Metal Pollutant Detection, Journal of The Electrochemical Society, 159, 3, 2012. Crossref
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Liu Jun, Liu Changqing, Conway Paul P., Kinetic Monte Carlo simulation of kinetically limited copper electrocrystallization on an atomically even surface, Electrochimica Acta, 54, 27, 2009. Crossref
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Ramadesigan Venkatasailanathan, Northrop Paul W. C., De Sumitava, Santhanagopalan Shriram, Braatz Richard D., Subramanian Venkat R., Modeling and Simulation of Lithium-Ion Batteries from a Systems Engineering Perspective, Journal of The Electrochemical Society, 159, 3, 2012. Crossref
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Tsalikis D. G., Baig C., Mavrantzas V. G., Amanatides E., Mataras D., A hybrid kinetic Monte Carlo method for simulating silicon films grown by plasma-enhanced chemical vapor deposition, The Journal of Chemical Physics, 139, 20, 2013. Crossref
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Heath Turner C., Zhang Zhongtao, Gelb Lev D., Dunlap Brett I., Kinetic Monte Carlo Simulation of Electrochemical Systems, in Reviews in Computational Chemistry Volume 28, 2015. Crossref
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Methekar Ravi N., Northrop Paul W. C., Kejia Chen , Braatz Richard D., Subramanian Venkat R., Kinetic Monte Carlo simulation of surface heterogeneity in graphite anodes for lithium-ion batteries: Passive layer formation, Proceedings of the 2011 American Control Conference, 2011. Crossref
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Rasoulian Shabnam, Ricardez-Sandoval Luis A., Stochastic nonlinear model predictive control applied to a thin film deposition process under uncertainty, Chemical Engineering Science, 140, 2016. Crossref
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Rusli E., Drews T.O., Ma D.L., Alkire R.C., Braatz R.D., Robust nonlinear feedback-feedforward control of a coupled kinetic monte carlo-finite difference simulation, Proceedings of the 2005, American Control Conference, 2005., 2005. Crossref
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Röder Fridolin, Braatz Richard D., Krewer Ulrike, Multi-Scale Modeling of Solid Electrolyte Interface Formation in Lithium-Ion Batteries, in 26th European Symposium on Computer Aided Process Engineering, 38, 2016. Crossref
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Paulson Joel A., Ramadesigan Venkatasailanathan, Subramanian Venkat R., Braatz Richard D., Control systems analysis and design of multiscale simulation models, 2016 American Control Conference (ACC), 2016. Crossref
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Turner C. Heath, Ji Jingjing, Lu Zheng, Lei Yu, Analysis of the propylene epoxidation mechanism on supported gold nanoparticles, Chemical Engineering Science, 174, 2017. Crossref
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Zargarnezhad Hossein, Dolati Abolghasem, A 3D Continuum-Kinetic Monte Carlo Simulation Study of Early Stages of Nucleation and Growth in Ni Electrodeposition, Electrochimica Acta, 236, 2017. Crossref
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Röder Fridolin, Braatz Richard D., Krewer Ulrike, Multi-Scale Simulation of Heterogeneous Surface Film Growth Mechanisms in Lithium-Ion Batteries, Journal of The Electrochemical Society, 164, 11, 2017. Crossref
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Braatz R.D., Alkire R.C., Seebauer E., Rusli E., Gunawan R., Drews T.O., Li X., He Y., Perspectives on the Design and Control of Multiscale Systems, IFAC Proceedings Volumes, 37, 9, 2004. Crossref
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Liu Zhixiao, Mukherjee Partha P., Microstructure Evolution in Lithium-Ion Battery Electrode Processing, Journal of The Electrochemical Society, 161, 8, 2014. Crossref
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Crevillén-García David, Leung Puiki, Shah Akeel Abbas, An emulator for kinetic Monte Carlo simulations of kinetically controlled metal electrodeposition, Journal of Physics: Conference Series, 1053, 2018. Crossref
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Ramos-Sanchez G., Soto F. A., Martinez de la Hoz J. M., Liu Z., Mukherjee P. P., El-Mellouhi F., Seminario J. M., Balbuena P. B., Computational Studies of Interfacial Reactions at Anode Materials: Initial Stages of the Solid-Electrolyte-Interphase Layer Formation, Journal of Electrochemical Energy Conversion and Storage, 13, 3, 2016. Crossref
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Braatz Richard D., Seebauer Edmund G., Alkire Richard C., Multiscale Modeling and Design of Electrochemical Systems, in Electrochemical Surface Modification, 2008. Crossref
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Harinipriya S., Subramanian Venkat R., Monte Carlo Simulation of Electrodeposition of Copper: A Multistep Free Energy Calculation, The Journal of Physical Chemistry B, 112, 13, 2008. Crossref
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Liu Sizhe, Smith Kyle C., Intercalated Cation Disorder in Prussian Blue Analogues: First-Principles and Grand Canonical Analyses, The Journal of Physical Chemistry C, 123, 16, 2019. Crossref
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Liu Zhixiao, Battaglia Vincent, Mukherjee Partha P., Mesoscale Elucidation of the Influence of Mixing Sequence in Electrode Processing, Langmuir, 30, 50, 2014. Crossref
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Budagosky Jorge, García‐Casas Xabier, Sánchez‐Valencia Juan R., Barranco Ángel, Borrás Ana, Coarse‐grained approach to amorphous and anisotropic materials in kinetic Monte Carlo thin‐film growth simulations: A case study of TiO 2 and ZnO by plasma‐enhanced chemical vapor deposition , Plasma Processes and Polymers, 19, 3, 2022. Crossref