Phonon anharmonicity of monoclinic zirconia and yttrium-stabilized zirconia

Li, Chen W.; Smith, Hillary L.; Lan, Tian; Niedziela, Jennifer L.; Munoz, Jorge A.; Keith, J. Brian; Mauger, L.; Abernathy, Douglas L; Fultz, B.

doi:10.1103/PhysRevB.91.144302

Title: Phonon anharmonicity of monoclinic zirconia and yttrium-stabilized zirconia

Journal Article · Mon Apr 13 00:00:00 EDT 2015 · Physical Review. B, Condensed Matter and Materials Physics

DOI:https://doi.org/10.1103/PhysRevB.91.144302· OSTI ID:1185764

Li, Chen W. ^[1]; Smith, Hillary L. ^[2]; Lan, Tian ^[2]; Niedziela, Jennifer L. ^[3]; Munoz, Jorge A. ^[2]; Keith, J. Brian ^[2]; Mauger, L. ^[2]; Abernathy, Douglas L ^[4]; Fultz, B. ^[2]

Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Materials Science & Technology Division; California Inst. of Technology (CalTech), Pasadena, CA (United States). Dept. of Applied Physics and Materials Science
California Inst. of Technology (CalTech), Pasadena, CA (United States). Dept. of Applied Physics and Materials Science
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Instrument and Source Division
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Quantum Condensed Matter Division

Inelastic neutron scattering measurements on monoclinic zirconia (ZrO₂) and 8 mol% yttrium-stabilized zirconia were performed at temperatures from 300 to 1373 ωK. We reported temperature-dependent phonon densities of states (DOS) and 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.

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Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Spallation Neutron Source (SNS)

Sponsoring Organization:: USDOE Office of Science (SC)

Grant/Contract Number:: AC05-00OR22725; FG02-03ER46055

OSTI ID:: 1185764

Alternate ID(s):: OSTI ID: 1181636

Journal Information:: Physical Review. B, Condensed Matter and Materials Physics, Vol. 91, Issue 14; ISSN 1098-0121

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 16 works

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References (37)

Thermal conductivity of dense and porous yttria-stabilized zirconia Schlichting, K. W.; Padture, N. P.; Klemens, P. G. Journal of Materials Science, Vol. 36, Issue 12, p. 3003-3010 https://doi.org/10.1023/A:1017970924312	journal	June 2001
Dispersive Phonon Linewidths: The $E_{2}$ Phonons of ZnO Serrano, J.; Manjón, F. J.; Romero, A. H. Physical Review Letters, Vol. 90, Issue 5 https://doi.org/10.1103/PhysRevLett.90.055510	journal	February 2003
On the evaluation of phonon widths and shifts Maradudin, A. A.; Fein, A. E.; Vineyard, G. H. physica status solidi (b), Vol. 2, Issue 11 https://doi.org/10.1002/pssb.19620021106	journal	January 1962
Hafnia and hafnia-toughened ceramics Wang, J.; Li, H. P.; Stevens, R. Journal of Materials Science, Vol. 27, Issue 20 https://doi.org/10.1007/BF00541601	journal	January 1992
Anharmonic interactions in beryllium oxide Morell, G.; Pérez, W.; Ching-Prado, E. Physical Review B, Vol. 53, Issue 9 https://doi.org/10.1103/PhysRevB.53.5388	journal	March 1996
A Raman Spectrometry Study of Phonon Anharmonicity of Zirconia at Elevated Temperatures: Raman Spectrometry Study of Phonon Anharmonicity of Zirconia Li, Chen W.; McKerns, Michael M.; Fultz, B. Journal of the American Ceramic Society, Vol. 94, Issue 1 https://doi.org/10.1111/j.1551-2916.2010.04057.x	journal	September 2010
Inelastic neutron scattering and lattice dynamics of ZrO2, Y2O3 and ThSiO4 Bose, Preyoshi P.; Mittal, R.; Choudhury, N. Pramana, Vol. 71, Issue 5 https://doi.org/10.1007/s12043-008-0237-3	journal	November 2008
Crystal Structure of Monoclinic Hafnia and Comparison with Monoclinic Zirconia Ruh, Robert; Corfield, Peter W. R. Journal of the American Ceramic Society, Vol. 53, Issue 3 https://doi.org/10.1111/j.1151-2916.1970.tb12052.x	journal	March 1970
Lattice thermal conductivity of MgO at conditions of Earth's interior Tang, X.; Dong, J. Proceedings of the National Academy of Sciences, Vol. 107, Issue 10 https://doi.org/10.1073/pnas.0907194107	journal	February 2010
Ultrathin high-K metal oxides on silicon: processing, characterization and integration issues Gusev, E. P.; Cartier, E.; Buchanan, D. A. Microelectronic Engineering, Vol. 59, Issue 1-4 https://doi.org/10.1016/S0167-9317(01)00667-0	journal	November 2001
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set Kresse, G.; Furthmüller, J. Computational Materials Science, Vol. 6, Issue 1, p. 15-50 https://doi.org/10.1016/0927-0256(96)00008-0	journal	July 1996
Dependence of phonon widths on pressure and isotopic mass: ZnO Serrano, J.; Widulle, F.; Romero, A. H. physica status solidi (b), Vol. 235, Issue 2 https://doi.org/10.1002/pssb.200301566	journal	February 2003
Phonons in aluminum at high temperatures studied by inelastic neutron scattering Kresch, M.; Lucas, M.; Delaire, O. Physical Review B, Vol. 77, Issue 2 https://doi.org/10.1103/PhysRevB.77.024301	journal	January 2008
Pressure and Temperature Dependence of the Raman Spectra of Zirconia and Hafnia Kourouklis, Gerasimos A.; Liarokapis, Efthymios Journal of the American Ceramic Society, Vol. 74, Issue 3 https://doi.org/10.1111/j.1151-2916.1991.tb04054.x	journal	March 1991
Investigating Alternative Gate Dielectrics: A Theoretical Approach Demkov, A. A. physica status solidi (b), Vol. 226, Issue 1 https://doi.org/10.1002/1521-3951(200107)226:1%3C57::AID-PSSB57%3E3.0.CO;2-L	journal	July 2001
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set Kresse, G.; Furthmüller, J. Physical Review B, Vol. 54, Issue 16, p. 11169-11186 https://doi.org/10.1103/PhysRevB.54.11169	journal	October 1996
First-principles study of structural, vibrational, and lattice dielectric properties of hafnium oxide Zhao, Xinyuan; Vanderbilt, David Physical Review B, Vol. 65, Issue 23 https://doi.org/10.1103/PhysRevB.65.233106	journal	June 2002
The Zirconia?Hafnia System: DTA Measurements and Thermodynamic Calculations Wang, Chong; Zinkevich, Matvei; Aldinger, Fritz Journal of the American Ceramic Society, Vol. 89, Issue 12 https://doi.org/10.1111/j.1551-2916.2006.01286.x	journal	December 2006
High-temperature calorimetry of zirconia: Heat capacity and thermodynamics of the monoclinic–tetragonal phase transition Moriya, Yosuke; Navrotsky, Alexandra The Journal of Chemical Thermodynamics, Vol. 38, Issue 3 https://doi.org/10.1016/j.jct.2005.05.002	journal	March 2006
Debye temperature, anharmonic thermal motion and oxygen non-stoichiometry in yttria stabilized cubic zirconia Kisi, Erich; Yuxiang, Ma Journal of Physics: Condensed Matter, Vol. 10, Issue 17 https://doi.org/10.1088/0953-8984/10/17/013	journal	May 1998
Design and operation of the wide angular-range chopper spectrometer ARCS at the Spallation Neutron Source Abernathy, D. L.; Stone, M. B.; Loguillo, M. J. Review of Scientific Instruments, Vol. 83, Issue 1 https://doi.org/10.1063/1.3680104	journal	January 2012
Structural Relationship between Negative Thermal Expansion and Quartic Anharmonicity of Cubic ${ScF}_{3}$ Li, Chen W.; Tang, Xiaoli; Muñoz, J. A. Physical Review Letters, Vol. 107, Issue 19 https://doi.org/10.1103/PhysRevLett.107.195504	journal	November 2011
Raman spectrometry study of phonon anharmonicity of hafnia at elevated temperatures Li, Chen W.; McKerns, Michael M.; Fultz, B. Physical Review B, Vol. 80, Issue 5 https://doi.org/10.1103/PhysRevB.80.054304	journal	August 2009
Thermal expansion coefficient of yttria stabilized zirconia for various yttria contents Hayashi, H.; Saitou, T.; Maruyama, N. Solid State Ionics, Vol. 176, Issue 5-6 https://doi.org/10.1016/j.ssi.2004.08.021	journal	February 2005
Vibrational thermodynamics of materials Fultz, Brent Progress in Materials Science, Vol. 55, Issue 4 https://doi.org/10.1016/j.pmatsci.2009.05.002	journal	May 2010
UV Raman spectroscopic study on the phase transformation of ZrO2, Y2O3-ZrO2 and SO42?/ZrO2 Li, Can; Li, Meijun Journal of Raman Spectroscopy, Vol. 33, Issue 5 https://doi.org/10.1002/jrs.863	journal	January 2002
High-κ gate dielectrics: Current status and materials properties considerations Wilk, G. D.; Wallace, R. M.; Anthony, J. M. Journal of Applied Physics, Vol. 89, Issue 10 https://doi.org/10.1063/1.1361065	journal	May 2001
Ab initiomolecular dynamics for liquid metals Kresse, G.; Hafner, J. Physical Review B, Vol. 47, Issue 1, p. 558-561 https://doi.org/10.1103/PhysRevB.47.558	journal	January 1993
Neutron-scattering studies of phonons in disordered cubic zirconia at elevated temperatures Liu, D. W.; Perry, C. H.; Feinberg, A. A. Physical Review B, Vol. 36, Issue 17 https://doi.org/10.1103/PhysRevB.36.9212	journal	December 1987
Correlated ion hopping in single-crystal yttria-stabilized zirconia León, C.; Lucía, M. L.; Santamaría, J. Physical Review B, Vol. 55, Issue 2 https://doi.org/10.1103/PhysRevB.55.882	journal	January 1997
Phonon anharmonicity of rutile SnO $_{2}$ studied by Raman spectrometry and first principles calculations of the kinematics of phonon-phonon interactions Lan, Tian; Li, Chen W.; Fultz, Brent Physical Review B, Vol. 86, Issue 13 https://doi.org/10.1103/PhysRevB.86.134302	journal	October 2012
Anharmonic lattice dynamics of ${Ag}_{2} O$ studied by inelastic neutron scattering and first-principles molecular dynamics simulations Lan, Tian; Li, Chen W.; Niedziela, J. L. Physical Review B, Vol. 89, Issue 5 https://doi.org/10.1103/PhysRevB.89.054306	journal	February 2014
X-ray diffraction, neutron scattering and EXAFS spectroscopy of monoclinic zirconia: analysis by Rietveld refinement and reverse Monte Carlo simulations Winterer, Markus; Delaplane, Robert; McGreevy, Robert Journal of Applied Crystallography, Vol. 35, Issue 4 https://doi.org/10.1107/S0021889802006829	journal	July 2002
Comparative Lattice-Dynamical Study of the Raman Spectra of Monoclinic and Tetragonal Phases of Zirconia and Hafnia Quintard, Pierre E.; Barbéris, Pierre; Mirgorodsky, Andrei P. Journal of the American Ceramic Society, Vol. 85, Issue 7 https://doi.org/10.1111/j.1151-2916.2002.tb00346.x	journal	July 2002
Temperature dependence of the yttria-stabilized zirconia Raman spectrum Lughi, Vanni; Clarke, David R. Journal of Applied Physics, Vol. 101, Issue 5 https://doi.org/10.1063/1.2697347	journal	March 2007
Pressure-induced phase transformations in ${HfO}_{2}$ to 50 GPa studied by Raman spectroscopy Jayaraman, A.; Wang, S. Y.; Sharma, S. K. Physical Review B, Vol. 48, Issue 13 https://doi.org/10.1103/PhysRevB.48.9205	journal	October 1993
Thermodynamics of Crystals Wallace, Duane C.; Callen, Herbert American Journal of Physics, Vol. 40, Issue 11 https://doi.org/10.1119/1.1987046	journal	November 1972

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Raman spectra analysis of ZrO ₂ thermally grown on Zircaloy substrates irradiated with heavy ion: Effects of oxygen isotopic substitution Ciszak, Clément; Mermoux, Michel; Gutierrez, Gaëlle Journal of Raman Spectroscopy, Vol. 50, Issue 3 https://doi.org/10.1002/jrs.5513	journal	November 2018
Anisotropic vacancy-mediated phonon mode softening in Sm and Gd doped ceria Jung, Dong-Hyuk; Lee, Ji-Hwan; Kilic, Mehmet Emin Physical Chemistry Chemical Physics, Vol. 20, Issue 15 https://doi.org/10.1039/c8cp00559a	journal	January 2018
Micro-Raman investigations on zirconium oxide film during swift heavy ion irradiation to study crystalline-to-crystalline phase transformation kinetics by cascade overlap model Singh, Fouran; Rawat, Mukesh; Gautam, Subodh K. Journal of Applied Physics, Vol. 126, Issue 2 https://doi.org/10.1063/1.5090309	journal	July 2019
New insight on cubic–tetragonal–monoclinic phase transitions in ZrO ₂ : ab initio study and symmetry analysis Evarestov, R. A.; Kitaev, Yu. E. Journal of Applied Crystallography, Vol. 49, Issue 5 https://doi.org/10.1107/s1600576716011547	journal	September 2016

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