Multiscale Simulations of ALD in Cross Flow Reactors

Yanguas-Gil, Angel; Libera, Joseph A.; Elam, Jeffrey W.

doi:10.1149/06409.0063ecst

Title: Multiscale Simulations of ALD in Cross Flow Reactors

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Abstract

In this study, we have developed a multiscale simulation code that allows us to study the impact of surface chemistry on the coating of large area substrates with high surface area/high aspect-ratio features. Our code, based on open-source libraries, takes advantage of the ALD surface chemistry to achieve an extremely efficient two-way coupling between reactor and feature length scales, and it can provide simulated quartz crystal microbalance and mass spectrometry data at any point of the reactor. By combining experimental surface characterization with simple analysis of growth profiles in a tubular cross flow reactor, we are able to extract a minimal set of reactions to effectively model the surface chemistry, including the presence of spurious CVD, to evaluate the impact of surface chemistry on the coating of large, high surface area substrates.

Authors:

Yanguas-Gil, Angel ^[1]; Libera, Joseph A. ^[1]; Elam, Jeffrey W. ^[1]

Argonne National Lab. (ANL), Argonne, IL (United States)

Publication Date:: Wed Aug 13 00:00:00 EDT 2014

Research Org.:: Argonne National Lab. (ANL), Argonne, IL (United States)

Sponsoring Org.:: USDOE

OSTI Identifier:: 1339130

Grant/Contract Number:: AC02-06CH11357

Resource Type:: Accepted Manuscript

Journal Name:: ECS Transactions (Online)

Additional Journal Information:: Journal Name: ECS Transactions (Online); Journal Volume: 64; Journal Issue: 9; Journal ID: ISSN 1938-6737

Publisher:: Electrochemical Society

Country of Publication:: United States

Language:: English

Subject:: 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Citation Formats


                    Yanguas-Gil, Angel, Libera, Joseph A., and Elam, Jeffrey W. Multiscale Simulations of ALD in Cross Flow Reactors.  United States: N. p., 2014. 
Web.  doi:10.1149/06409.0063ecst.

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                    Yanguas-Gil, Angel, Libera, Joseph A., & Elam, Jeffrey W. Multiscale Simulations of ALD in Cross Flow Reactors.  United States.  https://doi.org/10.1149/06409.0063ecst

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                    Yanguas-Gil, Angel, Libera, Joseph A., and Elam, Jeffrey W. Wed .  
"Multiscale Simulations of ALD in Cross Flow Reactors".  United States.  https://doi.org/10.1149/06409.0063ecst.  https://www.osti.gov/servlets/purl/1339130.

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@article{osti_1339130,

  title        = {Multiscale Simulations of ALD in Cross Flow Reactors},

  author       = {Yanguas-Gil, Angel and Libera, Joseph A. and Elam, Jeffrey W.},

  abstractNote = {In this study, we have developed a multiscale simulation code that allows us to study the impact of surface chemistry on the coating of large area substrates with high surface area/high aspect-ratio features. Our code, based on open-source libraries, takes advantage of the ALD surface chemistry to achieve an extremely efficient two-way coupling between reactor and feature length scales, and it can provide simulated quartz crystal microbalance and mass spectrometry data at any point of the reactor. By combining experimental surface characterization with simple analysis of growth profiles in a tubular cross flow reactor, we are able to extract a minimal set of reactions to effectively model the surface chemistry, including the presence of spurious CVD, to evaluate the impact of surface chemistry on the coating of large, high surface area substrates.},

  doi          = {10.1149/06409.0063ecst},

  journal      = {ECS Transactions (Online)},

  number       = 9,

  volume       = 64,

  place        = {United States},

  year         = {Wed Aug 13 00:00:00 EDT 2014},

  month        = {Wed Aug 13 00:00:00 EDT 2014}

}

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