Computational fluid dynamics study of the atomic layer deposition process around cylindrical and planar configurations

Gizem Ersavas Isitman; Daulet Izbassarov; Riikka L. Puurunen; Ville Vuorinen

doi:10.1016/j.ces.2023.118862

Computational fluid dynamics study of the atomic layer deposition process around cylindrical and planar configurations

Gizem Ersavas Isitman^*
, Daulet Izbassarov
, Riikka L. Puurunen
, Ville Vuorinen

^*Tämän työn vastaava kirjoittaja

Finnish Meteorological Institute

Tutkimustuotos: Lehtiartikkeli › Article › Scientific › vertaisarvioitu

2 Sitaatiot (Scopus)

138 Lataukset (Pure)

Abstrakti

Computational fluid dynamics (CFD) simulations were used to model atomic layer deposition (ALD) coating processes in the continuum flow regime. CFD model was validated for non-reactive and reactive flows. In ALD CFD simulations, surfaces in various test cases were considered as non-porous aluminum oxide. The effect of trimethylaluminium precursor partial pressure, initial condition, and Reynolds number (Re) on coating timescale were analyzed. The CFD model accurately captured the surface coverage solution for all cases when the domain was initially filled with the precursor. The absence of initial precursor delayed coating time during the surface concentration level development process. As Re increased, coating time significantly decreased due to reduced diffusion limitations and promoted convection swiftly transporting precursors to the surfaces. The provided example showed that 2D polydisperse fixed cylinder bed is fully coated within approximately one flow time through the bed. The benefits of CFD in understanding ALD processes were discussed.

Alkuperäiskieli	Englanti
Artikkeli	118862
Sivumäärä	13
Julkaisu	Chemical Engineering Science
Vuosikerta	277
DOI - pysyväislinkit	https://doi.org/10.1016/j.ces.2023.118862
Tila	Julkaistu - 5 elok. 2023
OKM-julkaisutyyppi	A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä

Rahoitus

The authors acknowledge to the Academy of Finland for the support of this research through ALDI project Grant Nos. 331082 and 333069 . The authors are grateful for the use of the computer facilities within the Aalto University School of Science “Science-IT” project. The authors acknowledge CSC – IT Center for Science, Finland, for computational resources. The authors acknowledge to the Academy of Finland for the support of this research through ALDI project Grant Nos. 331082 and 333069. The authors are grateful for the use of the computer facilities within the Aalto University School of Science “Science-IT” project. The authors acknowledge CSC – IT Center for Science, Finland, for computational resources.

Pääsy asiakirjaan

10.1016/j.ces.2023.118862Lisenssi: CC BY

Isitman_et_al_Computational_fluid_2023_Chem_Eng_SciFinal published version, 3,28 MBLisenssi: CC BY

Muut tiedostot ja linkit

Linkki julkaisuun Scopuksessa

-: Reaktiivinen virtaus huokoisessa materiaalissa: mallitus ja kokeet atomikerroskasvatuksessa
Vuorinen, V. (Vastuullinen johtaja), Kannan, J. (Projektin jäsen), Karimkashi Arani, S. (Projektin jäsen), Rintanen, A. (Projektin jäsen), Tamadonfar, P. (Projektin jäsen) & Ersavas Isitman, G. (Projektin jäsen)
01/09/2020 → 31/08/2024
Projekti: Academy of Finland: Other research funding
ALDI: Reactive flow in porous media: modelling and experiments in atomic layer deposition context
Puurunen, R. (Vastuullinen johtaja), Miikkulainen, V. (Projektin jäsen), Yim, J. (Projektin jäsen), Velasco, J. (Projektin jäsen), Salakka, T. (Projektin jäsen), Revitzer, H. (Projektin jäsen), Gonsalves, C. (Projektin jäsen), Andsten, S. (Projektin jäsen), Larkiala, S. (Projektin jäsen), Nortes, M. (Projektin jäsen), Salminen, J. (Projektin jäsen), Ossama, M. (Projektin jäsen), Järvilehto, J. (Projektin jäsen) & Vuorinen, V. (Co-PI)
01/09/2020 → 31/08/2024
Projekti: RCF Academy Project

Science-IT
Hakala, M. (Manager)
Perustieteiden korkeakoulu
Laitteistot/tilat: Facility

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@article{45b5f105c3584f1d9491a69979f1ae1c,

title = "Computational fluid dynamics study of the atomic layer deposition process around cylindrical and planar configurations",

abstract = "Computational fluid dynamics (CFD) simulations were used to model atomic layer deposition (ALD) coating processes in the continuum flow regime. CFD model was validated for non-reactive and reactive flows. In ALD CFD simulations, surfaces in various test cases were considered as non-porous aluminum oxide. The effect of trimethylaluminium precursor partial pressure, initial condition, and Reynolds number (Re) on coating timescale were analyzed. The CFD model accurately captured the surface coverage solution for all cases when the domain was initially filled with the precursor. The absence of initial precursor delayed coating time during the surface concentration level development process. As Re increased, coating time significantly decreased due to reduced diffusion limitations and promoted convection swiftly transporting precursors to the surfaces. The provided example showed that 2D polydisperse fixed cylinder bed is fully coated within approximately one flow time through the bed. The benefits of CFD in understanding ALD processes were discussed.",

keywords = "ALD surface coating process modeling, Atomic layer deposition (ALD), Computational fluid dynamics (CFD), Fixed-bed reactor, Open source",

author = "\{Ersavas Isitman\}, Gizem and Daulet Izbassarov and Puurunen, \{Riikka L.\} and Ville Vuorinen",

note = "Funding Information: The authors acknowledge to the Academy of Finland for the support of this research through ALDI project Grant Nos. 331082 and 333069 . The authors are grateful for the use of the computer facilities within the Aalto University School of Science “Science-IT” project. The authors acknowledge CSC – IT Center for Science, Finland, for computational resources. Funding Information: The authors acknowledge to the Academy of Finland for the support of this research through ALDI project Grant Nos. 331082 and 333069. The authors are grateful for the use of the computer facilities within the Aalto University School of Science “Science-IT” project. The authors acknowledge CSC – IT Center for Science, Finland, for computational resources. Publisher Copyright: {\textcopyright} 2023 The Author(s)",

year = "2023",

month = aug,

day = "5",

doi = "10.1016/j.ces.2023.118862",

language = "English",

volume = "277",

journal = "Chemical Engineering Science",

issn = "0009-2509",

publisher = "Elsevier",

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TY - JOUR

T1 - Computational fluid dynamics study of the atomic layer deposition process around cylindrical and planar configurations

AU - Ersavas Isitman, Gizem

AU - Izbassarov, Daulet

AU - Puurunen, Riikka L.

AU - Vuorinen, Ville

N1 - Funding Information: The authors acknowledge to the Academy of Finland for the support of this research through ALDI project Grant Nos. 331082 and 333069 . The authors are grateful for the use of the computer facilities within the Aalto University School of Science “Science-IT” project. The authors acknowledge CSC – IT Center for Science, Finland, for computational resources. Funding Information: The authors acknowledge to the Academy of Finland for the support of this research through ALDI project Grant Nos. 331082 and 333069. The authors are grateful for the use of the computer facilities within the Aalto University School of Science “Science-IT” project. The authors acknowledge CSC – IT Center for Science, Finland, for computational resources. Publisher Copyright: © 2023 The Author(s)

PY - 2023/8/5

Y1 - 2023/8/5

N2 - Computational fluid dynamics (CFD) simulations were used to model atomic layer deposition (ALD) coating processes in the continuum flow regime. CFD model was validated for non-reactive and reactive flows. In ALD CFD simulations, surfaces in various test cases were considered as non-porous aluminum oxide. The effect of trimethylaluminium precursor partial pressure, initial condition, and Reynolds number (Re) on coating timescale were analyzed. The CFD model accurately captured the surface coverage solution for all cases when the domain was initially filled with the precursor. The absence of initial precursor delayed coating time during the surface concentration level development process. As Re increased, coating time significantly decreased due to reduced diffusion limitations and promoted convection swiftly transporting precursors to the surfaces. The provided example showed that 2D polydisperse fixed cylinder bed is fully coated within approximately one flow time through the bed. The benefits of CFD in understanding ALD processes were discussed.

AB - Computational fluid dynamics (CFD) simulations were used to model atomic layer deposition (ALD) coating processes in the continuum flow regime. CFD model was validated for non-reactive and reactive flows. In ALD CFD simulations, surfaces in various test cases were considered as non-porous aluminum oxide. The effect of trimethylaluminium precursor partial pressure, initial condition, and Reynolds number (Re) on coating timescale were analyzed. The CFD model accurately captured the surface coverage solution for all cases when the domain was initially filled with the precursor. The absence of initial precursor delayed coating time during the surface concentration level development process. As Re increased, coating time significantly decreased due to reduced diffusion limitations and promoted convection swiftly transporting precursors to the surfaces. The provided example showed that 2D polydisperse fixed cylinder bed is fully coated within approximately one flow time through the bed. The benefits of CFD in understanding ALD processes were discussed.

KW - ALD surface coating process modeling

KW - Atomic layer deposition (ALD)

KW - Computational fluid dynamics (CFD)

KW - Fixed-bed reactor

KW - Open source

UR - https://www.scopus.com/pages/publications/85159608284

U2 - 10.1016/j.ces.2023.118862

DO - 10.1016/j.ces.2023.118862

M3 - Article

AN - SCOPUS:85159608284

SN - 0009-2509

VL - 277

JO - Chemical Engineering Science

JF - Chemical Engineering Science

M1 - 118862

ER -

Computational fluid dynamics study of the atomic layer deposition process around cylindrical and planar configurations

Abstrakti

Rahoitus

Pääsy asiakirjaan

Muut tiedostot ja linkit

Sormenjälki

Projektit

-: Reaktiivinen virtaus huokoisessa materiaalissa: mallitus ja kokeet atomikerroskasvatuksessa

ALDI: Reactive flow in porous media: modelling and experiments in atomic layer deposition context

Laitteet

Science-IT

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