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

Dong, Yanhao; Qi, Liang; Li, Ju; Chen, I-Wei

doi:10.1016/j.actamat.2017.01.006

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

Journal Article · Fri Jan 06 00:00:00 EST 2017 · Acta Materialia

DOI:https://doi.org/10.1016/j.actamat.2017.01.006· OSTI ID:1533465

Dong, Yanhao ^[1]; Qi, Liang ^[2]; Li, Ju ^[3]; Chen, I-Wei ^[1]

Univ. of Pennsylvania, Philadelphia, PA (United States). Dept. of Materials Science and Engineering
Univ. of Michigan, Ann Arbor, MI (United States). Dept. of Materials Science and Engineering
Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States). Dept. of Nuclear Science and Engineering. Dept. of Materials Science and Engineering

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.

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Research Organization:: Univ. of Pennsylvania, Philadelphia, PA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: SC0007064

OSTI ID:: 1533465

Alternate ID(s):: OSTI ID: 1418377

Journal Information:: Acta Materialia, Vol. 127; ISSN 1359-6454

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 23 works

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DC electrical degradation of YSZ: Voltage‐controlled electrical metallization of a fast ion conducting insulator Alvarez, Ana; Dong, Yanhao; Chen, I‐Wei Journal of the American Ceramic Society, Vol. 103, Issue 5 https://doi.org/10.1111/jace.17004	journal	January 2020
Interdiffusion across Electrode-Electrolyte Interface in Solid Oxide Fuel Cell Incorporating the Finite Size Effect of the Ions Kumar, Manoj; Chakraborty, Jeevanjyoti; Das, Prasanta Kumar Journal of The Electrochemical Society, Vol. 165, Issue 14 https://doi.org/10.1149/2.0461814jes	journal	January 2018

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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

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