Water‐Mediated Surface Diffusion Mechanism Enables the Cold Sintering Process: A Combined Computational and Experimental Study
Abstract
Abstract The cold sintering process (CSP) densifies ceramics at much lower temperatures than conventional sintering processes. Several ceramics and composite systems have been successfully densified under cold sintering. For the grain growth kinetics of zinc oxide, reduced activation energies are shown, and yet the mechanism behind this growth is unknown. Herein, we investigate these mechanisms in more detail with experiments and ReaxFF molecular dynamics simulations. We investigated the recrystallization of zinc cations under various acidic conditions and found that their adsorption to the surface can be a rate‐limiting factor for cold sintering. Our studies show that surface hydroxylation in CSP does not inhibit crystallization; in contrast, by creating a surface complex, it creates an orders of magnitude acceleration in surface diffusion, and in turn, accelerates recrystallization.
- Authors:
-
[1];
[3]
- Materials Research Institute The Pennsylvania State University University Park PA 16802 USA
- Materials Research Institute The Pennsylvania State University University Park PA 16802 USA, State Key Laboratory for Mechanical Behaviour of Materials School of Materials Science and Engineering Xi'an Jiaotong University Xi'an China
- Materials Research Institute The Pennsylvania State University University Park PA 16802 USA, Department of Mechanical Engineering The Pennsylvania State University University Park PA 16802 USA
- Publication Date:
- Sponsoring Org.:
- USDOE
- OSTI Identifier:
- 1559059
- Grant/Contract Number:
- MUSE EFRC
- Resource Type:
- Publisher's Accepted Manuscript
- Journal Name:
- Angewandte Chemie (International Edition)
- Additional Journal Information:
- Journal Name: Angewandte Chemie (International Edition) Journal Volume: 58 Journal Issue: 36; Journal ID: ISSN 1433-7851
- Publisher:
- Wiley Blackwell (John Wiley & Sons)
- Country of Publication:
- Germany
- Language:
- English
Citation Formats
Sengul, Mert Y., Guo, Jing, Randall, Clive A., and van Duin, Adri C. T. Water‐Mediated Surface Diffusion Mechanism Enables the Cold Sintering Process: A Combined Computational and Experimental Study. Germany: N. p., 2019.
Web. doi:10.1002/anie.201904738.
Sengul, Mert Y., Guo, Jing, Randall, Clive A., & van Duin, Adri C. T. Water‐Mediated Surface Diffusion Mechanism Enables the Cold Sintering Process: A Combined Computational and Experimental Study. Germany. https://doi.org/10.1002/anie.201904738
Sengul, Mert Y., Guo, Jing, Randall, Clive A., and van Duin, Adri C. T. Tue .
"Water‐Mediated Surface Diffusion Mechanism Enables the Cold Sintering Process: A Combined Computational and Experimental Study". Germany. https://doi.org/10.1002/anie.201904738.
@article{osti_1559059,
title = {Water‐Mediated Surface Diffusion Mechanism Enables the Cold Sintering Process: A Combined Computational and Experimental Study},
author = {Sengul, Mert Y. and Guo, Jing and Randall, Clive A. and van Duin, Adri C. T.},
abstractNote = {Abstract The cold sintering process (CSP) densifies ceramics at much lower temperatures than conventional sintering processes. Several ceramics and composite systems have been successfully densified under cold sintering. For the grain growth kinetics of zinc oxide, reduced activation energies are shown, and yet the mechanism behind this growth is unknown. Herein, we investigate these mechanisms in more detail with experiments and ReaxFF molecular dynamics simulations. We investigated the recrystallization of zinc cations under various acidic conditions and found that their adsorption to the surface can be a rate‐limiting factor for cold sintering. Our studies show that surface hydroxylation in CSP does not inhibit crystallization; in contrast, by creating a surface complex, it creates an orders of magnitude acceleration in surface diffusion, and in turn, accelerates recrystallization.},
doi = {10.1002/anie.201904738},
journal = {Angewandte Chemie (International Edition)},
number = 36,
volume = 58,
place = {Germany},
year = {Tue Jul 30 00:00:00 EDT 2019},
month = {Tue Jul 30 00:00:00 EDT 2019}
}
Free Publicly Available Full Text
Publisher's Version of Record
https://doi.org/10.1002/anie.201904738
https://doi.org/10.1002/anie.201904738
Other availability
Search WorldCat to find libraries that may hold this journal
Cited by: 41 works
Citation information provided by
Web of Science
Web of Science
Save to My Library
You must Sign In or Create an Account in order to save documents to your library.
Works referenced in this record:
Cold Sintering: A Paradigm Shift for Processing and Integration of Ceramics
journal, August 2016
- Guo, Jing; Guo, Hanzheng; Baker, Amanda L.
- Angewandte Chemie International Edition, Vol. 55, Issue 38
Unveiling the mechanisms of cold sintering of ZnO at 250 °C by varying applied stress and characterizing grain boundaries by Kelvin Probe Force Microscopy
journal, February 2018
- Gonzalez-Julian, J.; Neuhaus, K.; Bernemann, M.
- Acta Materialia, Vol. 144
Hydrothermal Sintering for Densification of Silica. Evidence for the Role of Water
journal, April 2018
- Ndayishimiye, Arnaud; Largeteau, Alain; Mornet, Stéphane
- Journal of the European Ceramic Society, Vol. 38, Issue 4
Hydroxylation Structure and Proton Transfer Reactivity at the Zinc Oxide−Water Interface
journal, April 2011
- Raymand, David; van Duin, Adri C. T.; Goddard, William A.
- The Journal of Physical Chemistry C, Vol. 115, Issue 17
Water-assisted flash sintering: Flashing ZnO at room temperature to achieve ~ 98% density in seconds
journal, January 2018
- Nie, Jiuyuan; Zhang, Yuanyao; Chan, Jonathan M.
- Scripta Materialia, Vol. 142
Densification during Sintering in the Presence of a Liquid Phase. I. Theory
journal, March 1959
- Kingery, W. D.
- Journal of Applied Physics, Vol. 30, Issue 3
Silver Tarnishing Mechanism Revealed by Molecular Dynamics Simulations
journal, March 2019
- Saleh, Gabriele; Xu, Chen; Sanvito, Stefano
- Angewandte Chemie, Vol. 131, Issue 18
Cold Sintering: A Paradigm Shift for Processing and Integration of Ceramics
journal, August 2016
- Guo, Jing; Guo, Hanzheng; Baker, Amanda L.
- Angewandte Chemie, Vol. 128, Issue 38
Enabling Computational Design of ZIFs Using ReaxFF
journal, September 2018
- Yang, Yongjian; Shin, Yun Kyung; Li, Shichun
- The Journal of Physical Chemistry B, Vol. 122, Issue 41
A coupled reaction/transport/mechanical model for intergranular pressure solution, stylolites, and differential compaction and cementation in clean sandstones
journal, June 1990
- Dewers, T.; Ortoleva, P.
- Geochimica et Cosmochimica Acta, Vol. 54, Issue 6
Silver Tarnishing Mechanism Revealed by Molecular Dynamics Simulations
journal, March 2019
- Saleh, Gabriele; Xu, Chen; Sanvito, Stefano
- Angewandte Chemie International Edition, Vol. 58, Issue 18
ReaxFF Molecular Dynamics Study on the Influence of Temperature on Adsorption, Desorption, and Decomposition at the Acetic Acid/Water/ZnO(101̅0) Interface Enabling Cold Sintering
journal, October 2018
- Sengul, Mert Y.; Randall, Clive A.; van Duin, Adri C. T.
- ACS Applied Materials & Interfaces, Vol. 10, Issue 43
Geologically-inspired strong bulk ceramics made with water at room temperature
journal, March 2017
- Bouville, Florian; Studart, André R.
- Nature Communications, Vol. 8, Issue 1
Cold Sintered Ceramic Nanocomposites of 2D MXene and Zinc Oxide
journal, June 2018
- Guo, Jing; Legum, Benjamin; Anasori, Babak
- Advanced Materials, Vol. 30, Issue 32
A reactive force field (ReaxFF) for zinc oxide
journal, March 2008
- Raymand, David; van Duin, Adri C. T.; Baudin, Micael
- Surface Science, Vol. 602, Issue 5
ReaxFF: A Reactive Force Field for Hydrocarbons
journal, October 2001
- van Duin, Adri C. T.; Dasgupta, Siddharth; Lorant, Francois
- The Journal of Physical Chemistry A, Vol. 105, Issue 41
Cold sintering of a Li-ion cathode: LiFePO4-composite with high volumetric capacity
journal, December 2017
- Seo, Joo-Hwan; Guo, Jing; Guo, Hanzheng
- Ceramics International, Vol. 43, Issue 17
Cold Sintering Na 2 Mo 2 O 7 Ceramic with Poly(ether imide) (PEI) Polymer to Realize High-Performance Composites and Integrated Multilayer Circuits
journal, July 2018
- Guo, Jing; Pfeiffenberger, Neal; Beese, Allison
- ACS Applied Nano Materials, Vol. 1, Issue 8
Water adsorption on stepped ZnO surfaces from MD simulation
journal, May 2010
- Raymand, David; van Duin, Adri C. T.; Spångberg, Daniel
- Surface Science, Vol. 604, Issue 9-10
Demonstration of the cold sintering process study for the densification and grain growth of ZnO ceramics
journal, October 2016
- Funahashi, Shuichi; Guo, Jing; Guo, Hanzheng
- Journal of the American Ceramic Society, Vol. 100, Issue 2
Accelerated ReaxFF Simulations for Describing the Reactive Cross-Linking of Polymers
journal, July 2018
- Vashisth, Aniruddh; Ashraf, Chowdhury; Zhang, Weiwei
- The Journal of Physical Chemistry A, Vol. 122, Issue 32