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Title: A computational study of yttria-stabilized zirconia: I. Using crystal chemistry to search for the ground state on a glassy energy landscape

Abstract

Yttria-stabilized zirconia (YSZ), a ZrO2-Y2O3 solid solution that contains a large population of oxygen vacancies, is widely used in energy and industrial applications. Past computational studies correctly predicted the anion diffusivity but not the cation diffusivity, which is important for material processing and stability. One of the challenges lies in identifying a plausible configuration akin to the ground state in a glassy landscape. This is unlikely to come from random sampling of even a very large sample space, but the odds are much improved by incorporating packing preferences revealed by a modest sized configurational library established from empirical potential calculations. Ab initio calculations corroborated these preferences, which prove remarkably robust extending to the fifth cation-oxygen shell about 8 Å away. Yet because of frustration there are still rampant violations of packing preferences and charge neutrality in the ground state, and the approach toward it bears a close analogy to glass relaxations. Fast relaxations proceed by fast oxygen movement around cations, while slow relaxations require slow cation diffusion. The latter is necessarily cooperative because of strong coupling imposed by the long-range packing preferences.

Authors:
 [1];  [2];  [3];  [1]
+ Show Author Affiliations
  1. Univ. of Pennsylvania, Philadelphia, PA (United States). Dept. of Materials Science and Engineering
  2. Univ. of Michigan, Ann Arbor, MI (United States). Dept. of Materials Science and Engineering
  3. Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States). Dept. of Nuclear Science and Engineering. Dept. of Materials Science and Engineering
Publication Date:
Research Org.:
Univ. of Pennsylvania, Philadelphia, PA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
OSTI Identifier:
1533465
Alternate Identifier(s):
OSTI ID: 1418377
Grant/Contract Number:  
SC0007064
Resource Type:
Accepted Manuscript
Journal Name:
Acta Materialia
Additional Journal Information:
Journal Volume: 127; Journal ID: ISSN 1359-6454
Publisher:
Elsevier
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; yttria-stabilized zirconia; atomistic simulations; atomic structure; EXAFS; point defects; glass

Citation Formats

Dong, Yanhao, Qi, Liang, Li, Ju, and Chen, I-Wei. A computational study of yttria-stabilized zirconia: I. Using crystal chemistry to search for the ground state on a glassy energy landscape. United States: N. p., 2017. Web. doi:10.1016/j.actamat.2017.01.006.
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Dong, Yanhao, Qi, Liang, Li, Ju, & Chen, I-Wei. A computational study of yttria-stabilized zirconia: I. Using crystal chemistry to search for the ground state on a glassy energy landscape. United States. https://doi.org/10.1016/j.actamat.2017.01.006
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Dong, Yanhao, Qi, Liang, Li, Ju, and Chen, I-Wei. Fri . "A computational study of yttria-stabilized zirconia: I. Using crystal chemistry to search for the ground state on a glassy energy landscape". United States. https://doi.org/10.1016/j.actamat.2017.01.006. https://www.osti.gov/servlets/purl/1533465.
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@article{osti_1533465,
title = {A computational study of yttria-stabilized zirconia: I. Using crystal chemistry to search for the ground state on a glassy energy landscape},
author = {Dong, Yanhao and Qi, Liang and Li, Ju and Chen, I-Wei},
abstractNote = {Yttria-stabilized zirconia (YSZ), a ZrO2-Y2O3 solid solution that contains a large population of oxygen vacancies, is widely used in energy and industrial applications. Past computational studies correctly predicted the anion diffusivity but not the cation diffusivity, which is important for material processing and stability. One of the challenges lies in identifying a plausible configuration akin to the ground state in a glassy landscape. This is unlikely to come from random sampling of even a very large sample space, but the odds are much improved by incorporating packing preferences revealed by a modest sized configurational library established from empirical potential calculations. Ab initio calculations corroborated these preferences, which prove remarkably robust extending to the fifth cation-oxygen shell about 8 Å away. Yet because of frustration there are still rampant violations of packing preferences and charge neutrality in the ground state, and the approach toward it bears a close analogy to glass relaxations. Fast relaxations proceed by fast oxygen movement around cations, while slow relaxations require slow cation diffusion. The latter is necessarily cooperative because of strong coupling imposed by the long-range packing preferences.},
doi = {10.1016/j.actamat.2017.01.006},
journal = {Acta Materialia},
number = ,
volume = 127,
place = {United States},
year = {Fri Jan 06 00:00:00 EST 2017},
month = {Fri Jan 06 00:00:00 EST 2017}
}
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https://doi.org/10.1016/j.actamat.2017.01.006
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    Works referencing / citing this record:

    DC electrical degradation of YSZ: Voltage‐controlled electrical metallization of a fast ion conducting insulator
    journal, January 2020

    • Alvarez, Ana; Dong, Yanhao; Chen, I‐Wei
    • Journal of the American Ceramic Society, Vol. 103, Issue 5
    • DOI: 10.1111/jace.17004

    Interdiffusion across Electrode-Electrolyte Interface in Solid Oxide Fuel Cell Incorporating the Finite Size Effect of the Ions
    journal, January 2018

    • Kumar, Manoj; Chakraborty, Jeevanjyoti; Das, Prasanta Kumar
    • Journal of The Electrochemical Society, Vol. 165, Issue 14
    • DOI: 10.1149/2.0461814jes
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