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Title: Fast ion conductivity in strained defect-fluorite structure created by ion tracks in Gd2Ti2O7

Abstract

In this research, the structure and ion-conducting properties of the defect-fluorite ring structure formed around amorphous ion-tracks by swift heavy ion irradiation of Gd2Ti2O7 pyrochlore are investigated. High angle annular dark field imaging complemented with ion-track molecular dynamics simulations show that the atoms in the ring structure are disordered, and have relatively larger cation-cation interspacing than in the bulk pyrochlore, illustrating the presence of tensile strain in the ring region. Density functional theory calculations show that the non-equilibrium defect-fluorite structure can be stabilized by tensile strain. The pyrochlore to defect-fluorite structure transformation in the ring region is predicted to be induced by recrystallization during a melt-quench process and stabilized by tensile strain. Static pair-potential calculations show that planar tensile strain lowers oxygen vacancy migration barriers in pyrochlores, in agreement with recent studies on fluorite and perovskite materials. From these results, it is suggested that strain engineering could be simultaneously used to stabilize the defect-fluorite structure and gain control over its high ion-conducting properties.

Authors:
 [1];  [2];  [2];  [2];  [2];  [3];  [3]
+ Show Author Affiliations
  1. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Univ. of Wyoming, Laramie, WY (United States)
  2. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
  3. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Univ. of Tennessee, Knoxville, TN (United States)
Publication Date:
Research Org.:
Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Center for Nanophase Materials Sciences (CNMS)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
OSTI Identifier:
1259713
Alternate Identifier(s):
OSTI ID: 1286870
Grant/Contract Number:  
AC02-05CH11231; AC05-00OR22725
Resource Type:
Accepted Manuscript
Journal Name:
Scientific Reports
Additional Journal Information:
Journal Volume: 5; Journal ID: ISSN 2045-2322
Publisher:
Nature Publishing Group
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; fuel cells; materials science; 36 MATERIALS SCIENCE; Pyrochlore; Radiation Damage; Ion Track; Oxygen Diffusion

Citation Formats

Aidhy, Dilpuneet S., Sachan, Ritesh, Zarkadoula, Eva, Pakarinen, Olli, Chisholm, Matthew F., Zhang, Yanwen, and Weber, William J. Fast ion conductivity in strained defect-fluorite structure created by ion tracks in Gd2Ti2O7. United States: N. p., 2015. Web. doi:10.1038/srep16297.
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Aidhy, Dilpuneet S., Sachan, Ritesh, Zarkadoula, Eva, Pakarinen, Olli, Chisholm, Matthew F., Zhang, Yanwen, & Weber, William J. Fast ion conductivity in strained defect-fluorite structure created by ion tracks in Gd2Ti2O7. United States. https://doi.org/10.1038/srep16297
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Aidhy, Dilpuneet S., Sachan, Ritesh, Zarkadoula, Eva, Pakarinen, Olli, Chisholm, Matthew F., Zhang, Yanwen, and Weber, William J. Tue . "Fast ion conductivity in strained defect-fluorite structure created by ion tracks in Gd2Ti2O7". United States. https://doi.org/10.1038/srep16297. https://www.osti.gov/servlets/purl/1259713.
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@article{osti_1259713,
title = {Fast ion conductivity in strained defect-fluorite structure created by ion tracks in Gd2Ti2O7},
author = {Aidhy, Dilpuneet S. and Sachan, Ritesh and Zarkadoula, Eva and Pakarinen, Olli and Chisholm, Matthew F. and Zhang, Yanwen and Weber, William J.},
abstractNote = {In this research, the structure and ion-conducting properties of the defect-fluorite ring structure formed around amorphous ion-tracks by swift heavy ion irradiation of Gd2Ti2O7 pyrochlore are investigated. High angle annular dark field imaging complemented with ion-track molecular dynamics simulations show that the atoms in the ring structure are disordered, and have relatively larger cation-cation interspacing than in the bulk pyrochlore, illustrating the presence of tensile strain in the ring region. Density functional theory calculations show that the non-equilibrium defect-fluorite structure can be stabilized by tensile strain. The pyrochlore to defect-fluorite structure transformation in the ring region is predicted to be induced by recrystallization during a melt-quench process and stabilized by tensile strain. Static pair-potential calculations show that planar tensile strain lowers oxygen vacancy migration barriers in pyrochlores, in agreement with recent studies on fluorite and perovskite materials. From these results, it is suggested that strain engineering could be simultaneously used to stabilize the defect-fluorite structure and gain control over its high ion-conducting properties.},
doi = {10.1038/srep16297},
journal = {Scientific Reports},
number = ,
volume = 5,
place = {United States},
year = {Tue Nov 10 00:00:00 EST 2015},
month = {Tue Nov 10 00:00:00 EST 2015}
}
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https://doi.org/10.1038/srep16297
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Advances in understanding of swift heavy-ion tracks in complex ceramics
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  • Current Opinion in Solid State and Materials Science, Vol. 19, Issue 1
  • DOI: 10.1016/j.cossms.2014.10.002

Simulation of defects and defect processes in fluorite and fluorite related oxides: Implications for radiation tolerance
journal, February 2007

  • Rushton, M. J. D.; Stanek, Christopher R.; Cleave, Antony R.
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  • DOI: 10.1016/j.nimb.2006.11.018

Defect formation and accumulation in CeO2 irradiated with swift heavy ions
journal, November 2013

  • Yasuda, K.; Etoh, M.; Sawada, K.
  • Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, Vol. 314
  • DOI: 10.1016/j.nimb.2013.04.069

Atomic structure of ion tracks in Ceria
journal, May 2014

  • Takaki, S.; Yasuda, K.; Yamamoto, T.
  • Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, Vol. 326
  • DOI: 10.1016/j.nimb.2013.10.077

Strained Ionic Interfaces: Effect on Oxygen Diffusivity from Atomistic Simulations
journal, February 2014

  • Aidhy, Dilpuneet S.; Zhang, Yanwen; Weber, William J.
  • The Journal of Physical Chemistry C, Vol. 118, Issue 8
  • DOI: 10.1021/jp411277q

Radiation-induced amorphization resistance and radiation tolerance in structurally related oxides
journal, February 2007

  • Sickafus, Kurt E.; Grimes, Robin W.; Valdez, James A.
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DL_POLY_3: new dimensions in molecular dynamics simulations via massive parallelism
journal, January 2006

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  • Journal of Materials Chemistry, Vol. 16, Issue 20, p. 1911-1918
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journal, August 2000

Plutonium Immobilization and Radiation Effects
journal, September 2000

“Stretching” the energy landscape of oxides—Effects on electrocatalysis and diffusion
journal, February 2014

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    Works referencing / citing this record:

    Energetic Ion Irradiation-Induced Disordered Nanochannels for Fast Ion Conduction
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    Massively enhanced ionic transport in irradiated crystalline pyrochlore
    journal, January 2019

    • Kreller, Cortney R.; Valdez, James A.; Holesinger, Terry G.
    • Journal of Materials Chemistry A, Vol. 7, Issue 8
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    Disorder-induced transition from grain boundary to bulk dominated ionic diffusion in pyrochlores
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    • Rymzhanov, R. A.; O'Connell, J. H.; Janse van Vuuren, A.
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    Strain Engineering to Modify the Electrochemistry of Energy Storage Electrodes
    journal, June 2016

    • Muralidharan, Nitin; Carter, Rachel; Oakes, Landon
    • Scientific Reports, Vol. 6, Issue 1
    • DOI: 10.1038/srep27542
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