Forging Fast Ion Conducting Nanochannels with Swift Heavy Ions: The Correlated Role of Local Electronic and Atomic Structure

Sachan, Ritesh; Cooper, Valentino R.; Liu, Bin; Aidhy, Dilpuneet S.; Voas, Brian K.; Lang, Maik; Ou, Xin; Trautmann, Christina; Zhang, Yanwen; Chisholm, Matthew F.; Weber, William J.

doi:10.1021/acs.jpcc.6b12522

Title: Forging Fast Ion Conducting Nanochannels with Swift Heavy Ions: The Correlated Role of Local Electronic and Atomic Structure

Journal Article · Mon Dec 19 00:00:00 EST 2016 · Journal of Physical Chemistry. C

DOI:https://doi.org/10.1021/acs.jpcc.6b12522· OSTI ID:1388349

^[1]; Cooper, Valentino R. ^[1]; Liu, Bin ^[2]; Aidhy, Dilpuneet S. ^[3]; Voas, Brian K. ^[4]; Lang, Maik ^[2]; Ou, Xin ^[5]; Trautmann, Christina ^[6];

^[7]; Chisholm, Matthew F. ^[8]; Weber, William J. ^[9]

Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Materials Science & Technology Division
Univ. of Tennessee, Knoxville, TN (United States)
Univ. of Wyoming, Laramie, WY (United States)
Iowa State Univ., Ames, IA (United States)
Chinese Academy of Sciences (CAS), Shanghai (China). State Key Lab.of Functional Material for Informatics
GSI Helmholtzzentrum für Schwerionenforschung GmbH, Darmstadt (Germany); Materialwissenschaft, Technische Univ. Darmstadt, (Germany)
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Materials Science & Technology Division; Univ. of Tennessee, Knoxville, TN (United States)
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Material Science and Technology Division
Univ. of Tennessee, Knoxville, TN (United States); Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Materials Science & Technology Division

Atomically disordered oxides have attracted significant attention in recent years due to the possibility of enhanced ionic conductivity. However, the correlation between atomic disorder, corresponding electronic structure, and the resulting oxygen diffusivity is not well understood. The disordered variants of the ordered pyrochlore structure in gadolinium titanate (Gd₂Ti₂O₇) are seen as a particularly interesting prospect due to intrinsic presence of a vacant oxygen site in the unit atomic structure, which could provide a channel for fast oxygen conduction. As such, in the present work, we provide insights into the subangstrom scale on the disordering-induced variations in the local atomic environment and its effect on the electronic structure in high-energy ion irradiation-induced disordered nanochannels, which can be utilized as pathways for fast oxygen ion transport. With the help of an atomic plane-by-plane-resolved analyses, the work shows how the presence of various types of TiO$$_x$$ polyhedral that exist in the amorphous and disordered crystalline phase modify the electronic structures relative to the ordered pyrochlore phase in Gd₂Ti₂O₇. The correlated molecular dynamics simulations on the disordered structures show a remarkable enhancement in oxygen diffusivity as compared with ordered pyrochlore lattice and make that a suitable candidate for applications requiring fast oxygen conduction.

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Research Organization:: Energy Frontier Research Centers (EFRC) (United States). Materials Science of Actinides (MSA); Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Materials Sciences & Engineering Division

Grant/Contract Number:: SC0001089; AC02-05CH11231

OSTI ID:: 1388349

Journal Information:: Journal of Physical Chemistry. C, Vol. 121, Issue 1; Related Information: MSA partners with University of Notre Dame (lead); University of California, Davis; Florida State University; George Washington University; University of Michigan; University of Minnesota; Oak Ridge National Laboratory; Oregon state University; Rensselaer Polytechnic Institute; Savannah River National Laboratory; ISSN 1932-7447

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 43 works

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Synergistic effects of nuclear and electronic energy deposition on damage production in KTaO ₃ Jin, Ke; Zhang, Yanwen; Weber, William J. Materials Research Letters, Vol. 6, Issue 9 https://doi.org/10.1080/21663831.2018.1495131	journal	July 2018
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Energetic Ion Irradiation-Induced Disordered Nanochannels for Fast Ion Conduction Sachan, Ritesh; Chisholm, Matthew F.; Ou, Xin JOM, Vol. 71, Issue 1 https://doi.org/10.1007/s11837-018-3171-y	journal	October 2018
Electrical Transition in Isostructural VO2 Thin-Film Heterostructures Moatti, Adele; Sachan, Ritesh; Cooper, Valentino R. Scientific Reports, Vol. 9, Issue 1 https://doi.org/10.1038/s41598-019-39529-z	journal	February 2019

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