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Phonon anharmonicity of monoclinic zirconia and yttrium-stabilized zirconia

Li, C. W. and Smith, H. L. and Lan, T. and Niedziela, J. L. and Muñoz, J. A. and Keith, J. B. and Mauger, L. and Abernathy, D. L. and Fultz, B. (2015) Phonon anharmonicity of monoclinic zirconia and yttrium-stabilized zirconia. Physical Review B, 91 (14). Art. No. 144302. ISSN 1098-0121.

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Inelastic neutron scattering measurements on monoclinic zirconia (ZrO_2) and 8 mol% yttrium-stabilized zirconia were performed at temperatures from 300 to 1373wK. Temperature-dependent phonon densities of states (DOS) are reported, as are Raman spectra obtained at elevated temperatures. First-principles lattice dynamics calculations with density functional theory gave total and partial phonon DOS curves and mode Grüneisen parameters. These mode Grüneisen parameters were used to predict the experimental temperature dependence of the phonon DOS with partial success. However, substantial anharmonicity was found at elevated temperatures, especially for phonon modes dominated by the motions of oxygen atoms. Yttrium-stabilized zirconia (YSZ) was somewhat more anharmonic and had a broader phonon spectrum at low temperatures, owing in part to defects in its structure. YSZ also has a larger vibrational entropy than monoclinic zirconia.

Item Type:Article
Related URLs:
URLURL TypeDescription DOIArticle
Li, C. W.0000-0002-0758-5334
Niedziela, J. L.0000-0002-2990-923X
Abernathy, D. L.0000-0002-3533-003X
Fultz, B.0000-0002-6364-8782
Additional Information:© 2015 American Physical Society. Received 28 April 2014; revised manuscript received 12 January 2015; published 13 April 2015. We thank G.R. Rossman for his generous help on the Raman measurements. This work was supported by the Department of Energy Office of Science Grant No. DE-FG02-03ER46055. The research at Oak Ridge National Laboratory’s Spallation Neutron Source was sponsored by the Scientific User Facilities Division, Office of Basic Energy Sciences, DOE.
Funding AgencyGrant Number
Department of Energy (DOE)DE-FG02-03ER46055
Issue or Number:14
Classification Code:PACS: 63.20.−e, 63.20.Ry, 77.84.Bw, 78.20.Bh
Record Number:CaltechAUTHORS:20150430-134245369
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Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:57118
Deposited By: Tony Diaz
Deposited On:01 May 2015 16:56
Last Modified:03 Oct 2019 08:21

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