Effects of strain on the stability of tetragonal ZrO 2

Chen, Min-Hua; Thomas, John C.; Natarajan, Anirudh Raju; Van der Ven, Anton

doi:10.1103/PhysRevB.94.054108

Title: Effects of strain on the stability of tetragonal ${ZrO}_{2}$

Journal Article · Fri Aug 12 00:00:00 EDT 2016 · Physical Review B

DOI:https://doi.org/10.1103/PhysRevB.94.054108· OSTI ID:1294680

Chen, Min-Hua; Thomas, John C.; Natarajan, Anirudh Raju; Van der Ven, Anton

View Accepted Manuscript (Publisher)

Cite

Export

Save

Sponsoring Organization:: USDOE

Grant/Contract Number:: AC05-00OR22725; AC02-05CH11231

OSTI ID:: 1294680

Journal Information:: Physical Review B, Journal Name: Physical Review B Vol. 94 Journal Issue: 5; ISSN 2469-9950

Publisher:: American Physical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

Citation Metrics:

Cited by: 16 works

Citation information provided by
Web of Science

References (60)

The O−Zr (Oxygen-Zirconium) system Abriata, J. P.; Garcés, J.; Versaci, R. Bulletin of Alloy Phase Diagrams, Vol. 7, Issue 2 https://doi.org/10.1007/BF02881546	journal	April 1986
Generalized Gradient Approximation Made Simple Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868 https://doi.org/10.1103/PhysRevLett.77.3865	journal	October 1996
Anharmonic vibrational properties in periodic systems: energy, electron-phonon coupling, and stress Monserrat, Bartomeu; Drummond, N. D.; Needs, R. J. Physical Review B, Vol. 87, Issue 14 https://doi.org/10.1103/PhysRevB.87.144302	journal	April 2013
Projector augmented-wave method Blöchl, P. E. Physical Review B, Vol. 50, Issue 24, p. 17953-17979 https://doi.org/10.1103/PhysRevB.50.17953	journal	December 1994
First-principles study of the effect of pressure on the five zirconia polymorphs. I. Structural, vibrational, and thermoelastic properties Fadda, Giuseppe; Zanzotto, Giovanni; Colombo, Luciano Physical Review B, Vol. 82, Issue 6 https://doi.org/10.1103/PhysRevB.82.064105	journal	August 2010
Phase-Field Models for Microstructure Evolution Chen, Long-Qing Annual Review of Materials Research, Vol. 32, Issue 1 https://doi.org/10.1146/annurev.matsci.32.112001.132041	journal	August 2002
Thermal diffusivity and conductivity of Zr 1−x Y x O 2−x/2 ( x =0, 0.084 and 0.179) single crystals Mévrel, Rémy; Laizet, Jean-Claude; Azzopardi, Alban Journal of the European Ceramic Society, Vol. 24, Issue 10-11 https://doi.org/10.1016/j.jeurceramsoc.2003.10.045	journal	September 2004
Slave mode expansion for obtaining ab initio interatomic potentials Ai, Xinyuan; Chen, Yue; Marianetti, Chris A. Physical Review B, Vol. 90, Issue 1 https://doi.org/10.1103/PhysRevB.90.014308	journal	July 2014
Microstructural evolution of ZrO ₂ –HfO ₂ nanolaminate structures grown by atomic layer deposition Kim, Hyoungsub; McIntyre, Paul C.; Saraswat, Krishna C. Journal of Materials Research, Vol. 19, Issue 2 https://doi.org/10.1557/jmr.2004.19.2.643	journal	February 2004
Theoretical study of the stabilization of cubic-phase ${ZrO}_{2}$ by impurities Stefanovich, E. V.; Shluger, A. L.; Catlow, C. R. A. Physical Review B, Vol. 49, Issue 17 https://doi.org/10.1103/PhysRevB.49.11560	journal	May 1994
Crystal Structure of Orthorhombic Zirconia in Partially Stabilized Zirconia Kisi, Erich H.; Howard, Christopher J.; Hill, Roderick J. Journal of the American Ceramic Society, Vol. 72, Issue 9 https://doi.org/10.1111/j.1151-2916.1989.tb06322.x	journal	September 1989
From ultrasoft pseudopotentials to the projector augmented-wave method Kresse, G.; Joubert, D. Physical Review B, Vol. 59, Issue 3, p. 1758-1775 https://doi.org/10.1103/PhysRevB.59.1758	journal	January 1999
Phonons and lattice dielectric properties of zirconia Zhao, Xinyuan; Vanderbilt, David Physical Review B, Vol. 65, Issue 7 https://doi.org/10.1103/PhysRevB.65.075105	journal	January 2002
Mechanochemical spinodal decomposition: a phenomenological theory of phase transformations in multi-component, crystalline solids Rudraraju, Shiva; Van der Ven, Anton; Garikipati, Krishna npj Computational Materials, Vol. 2, Issue 1 https://doi.org/10.1038/npjcompumats.2016.12	journal	June 2016
The Characteristics of Growth of Films of Zirconium and Hafnium Oxides (ZrO[sub 2], HfO[sub 2]) by Thermal Decomposition of Zirconium and Hafnium β-Diketonate Complexes in the Presence and Absence of Oxygen Balog, M. Journal of The Electrochemical Society, Vol. 126, Issue 7 https://doi.org/10.1149/1.2129243	journal	January 1979
Phonon quarticity induced by changes in phonon-tracked hybridization during lattice expansion and its stabilization of rutile ${TiO}_{2}$ Lan, Tian; Li, C. W.; Hellman, O. Physical Review B, Vol. 92, Issue 5 https://doi.org/10.1103/PhysRevB.92.054304	journal	August 2015
High-temperature stability of δ′-ZrO Chen, Min-Hua; Puchala, Brian; Van der Ven, Anton Calphad, Vol. 51 https://doi.org/10.1016/j.calphad.2015.10.010	journal	December 2015
Mechanical instabilities and structural phase transitions: The cubic to tetragonal transformation Bhattacharya, Jishnu; Van der Ven, Anton Acta Materialia, Vol. 56, Issue 16 https://doi.org/10.1016/j.actamat.2008.04.049	journal	September 2008
A climbing image nudged elastic band method for finding saddle points and minimum energy paths Henkelman, Graeme; Uberuaga, Blas P.; Jónsson, Hannes The Journal of Chemical Physics, Vol. 113, Issue 22, p. 9901-9904 https://doi.org/10.1063/1.1329672	journal	December 2000
Lattice Anharmonicity and Thermal Conductivity from Compressive Sensing of First-Principles Calculations Zhou, Fei; Nielson, Weston; Xia, Yi Physical Review Letters, Vol. 113, Issue 18 https://doi.org/10.1103/PhysRevLett.113.185501	journal	October 2014
Elastic properties and stress-temperature phase diagrams of high-temperature phases with low-temperature lattice instabilities Thomas, John C.; Van der Ven, Anton Physical Review B, Vol. 90, Issue 22 https://doi.org/10.1103/PhysRevB.90.224105	journal	December 2014
Thermodynamics of the Zr-O system from first-principles calculations Puchala, B.; Van der Ven, A. Physical Review B, Vol. 88, Issue 9 https://doi.org/10.1103/PhysRevB.88.094108	journal	September 2013
Ferroelastic Domain Switching as a Toughening Mechanism in Tetragonal Zirconia Virkar, Anil V.; Matsumoto, Roger L. K. Journal of the American Ceramic Society, Vol. 69, Issue 10 https://doi.org/10.1111/j.1151-2916.1986.tb07341.x	journal	October 1986
Verification of Existence of Cubic Zirconia at High Temperature Smith, Deane K.; Cline, Carl F. Journal of the American Ceramic Society, Vol. 45, Issue 5 https://doi.org/10.1111/j.1151-2916.1962.tb11135.x	journal	May 1962
Electrical Resistivity of Stabilized Zirconia at Elevated Temperatures Dixon, J. M.; LaGrange, L. D.; Merten, U. Journal of The Electrochemical Society, Vol. 110, Issue 4 https://doi.org/10.1149/1.2425731	journal	January 1963
First-Principles Determination of the Soft Mode in Cubic ${ZrO}_{2}$ Parlinski, K.; Li, Z. Q.; Kawazoe, Y. Physical Review Letters, Vol. 78, Issue 21 https://doi.org/10.1103/PhysRevLett.78.4063	journal	May 1997
Phase equilibria and thermodynamic properties of the ZrO2-GdO1.5-YO1.5 system Fabrichnaya, O.; Wang, Ch.; Zinkevich, M. Journal of Phase Equilibria and Diffusion, Vol. 26, Issue 6 https://doi.org/10.1007/s11669-005-0004-9	journal	December 2005
Ferroelastic Domain Switching in Tetragonal Zirconia Single Crystals-Microstructural Aspects Chan, Chin-Jong; Lange, Fred F.; Ruhle, Manfred Journal of the American Ceramic Society, Vol. 74, Issue 4 https://doi.org/10.1111/j.1151-2916.1991.tb06929.x	journal	April 1991
First Principles Phase Diagram Calculations for the Octahedral-Interstitial System ZrO _X , 0 ≤ X ≤1/2 Paul Burton, Benjamin; van de Walle, Axel; T. Stokes, Harold Journal of the Physical Society of Japan, Vol. 81, Issue 1 https://doi.org/10.1143/JPSJ.81.014004	journal	January 2012
Phonons and related crystal properties from density-functional perturbation theory Baroni, Stefano; de Gironcoli, Stefano; Dal Corso, Andrea Reviews of Modern Physics, Vol. 73, Issue 2 https://doi.org/10.1103/RevModPhys.73.515	journal	July 2001
Long-Range Coulomb Interaction in ${ZrO}_{2}$ Detraux, F.; Ghosez, Ph.; Gonze, X. Physical Review Letters, Vol. 81, Issue 15 https://doi.org/10.1103/PhysRevLett.81.3297	journal	October 1998
Materials Design for the Next Generation Thermal Barrier Coatings Clarke, D. R.; Levi, C. G. Annual Review of Materials Research, Vol. 33, Issue 1 https://doi.org/10.1146/annurev.matsci.33.011403.113718	journal	August 2003
On a ferroelastic mechanism governing the toughness of metastable tetragonal-prime ( t ′) yttria-stabilized zirconia Mercer, C.; Williams, J. R.; Clarke, D. R. Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences, Vol. 463, Issue 2081 https://doi.org/10.1098/rspa.2007.1829	journal	February 2007
Special points for Brillouin-zone integrations Monkhorst, Hendrik J.; Pack, James D. Physical Review B, Vol. 13, Issue 12, p. 5188-5192 https://doi.org/10.1103/PhysRevB.13.5188	journal	June 1976
Ferroelastic switching of doped zirconia: Modeling and understanding from first principles Carbogno, Christian; Levi, Carlos G.; Van de Walle, Chris G. Physical Review B, Vol. 90, Issue 14 https://doi.org/10.1103/PhysRevB.90.144109	journal	October 2014
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
VESTA : a three-dimensional visualization system for electronic and structural analysis Momma, Koichi; Izumi, Fujio Journal of Applied Crystallography, Vol. 41, Issue 3 https://doi.org/10.1107/S0021889808012016	journal	May 2008
Three-dimensional isogeometric solutions to general boundary value problems of Toupin’s gradient elasticity theory at finite strains Rudraraju, S.; Van der Ven, A.; Garikipati, K. Computer Methods in Applied Mechanics and Engineering, Vol. 278 https://doi.org/10.1016/j.cma.2014.06.015	journal	August 2014
Thermodynamic modeling of the ZrO system Arroyave, Raymundo; Kaufman, Larry; Eagar, Thomas W. Calphad, Vol. 26, Issue 1 https://doi.org/10.1016/S0364-5916(02)00027-5	journal	March 2002
FINDSYM : program for identifying the space-group symmetry of a crystal Stokes, Harold T.; Hatch, Dorian M. Journal of Applied Crystallography, Vol. 38, Issue 1 https://doi.org/10.1107/S0021889804031528	journal	January 2005
Linear optical properties in the projector-augmented wave methodology Gajdoš, M.; Hummer, K.; Kresse, G. Physical Review B, Vol. 73, Issue 4 https://doi.org/10.1103/PhysRevB.73.045112	journal	January 2006
Lattice vibrations in cubic, tetragonal, and monoclinic phases of ZrO2 Sternik, M.; Parlinski, K. The Journal of Chemical Physics, Vol. 122, Issue 6 https://doi.org/10.1063/1.1849157	journal	February 2005
Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces Perdew, John P.; Ruzsinszky, Adrienn; Csonka, Gábor I. Physical Review Letters, Vol. 100, Issue 13 https://doi.org/10.1103/PhysRevLett.100.136406	journal	April 2008
Crystal Structures of Two Orthorhombic Zirconias Howard, Christopher J.; Kisi, Erich H.; Ohtaka, Osamu Journal of the American Ceramic Society, Vol. 74, Issue 9 https://doi.org/10.1111/j.1151-2916.1991.tb08307.x	journal	September 1991
First-principles calculations to describe zirconia pseudopolymorphs Jomard, G.; Petit, T.; Pasturel, A. Physical Review B, Vol. 59, Issue 6 https://doi.org/10.1103/PhysRevB.59.4044	journal	February 1999
Lattice dynamics of anharmonic solids from first principles Hellman, O.; Abrikosov, I. A.; Simak, S. I. Physical Review B, Vol. 84, Issue 18 https://doi.org/10.1103/PhysRevB.84.180301	journal	November 2011
Tetragonal Y-doped zirconia: Structure and ion conductivity Eichler, A. Physical Review B, Vol. 64, Issue 17 https://doi.org/10.1103/PhysRevB.64.174103	journal	October 2001
Deposition and characterization of ZrO ₂ thin films on silicon substrate by MOCVD Hwang, Cheol Seong; Kim, Hyeong Joon Journal of Materials Research, Vol. 8, Issue 6 https://doi.org/10.1557/JMR.1993.1361	journal	June 1993
Structural, electronic, and dielectric properties of amorphous $Zr O_{2}$ from ab initio molecular dynamics Zhao, Xinyuan; Ceresoli, Davide; Vanderbilt, David Physical Review B, Vol. 71, Issue 8 https://doi.org/10.1103/PhysRevB.71.085107	journal	February 2005
Ab initio lattice dynamics and phase transformations of $Zr O_{2}$ Kuwabara, Akihide; Tohei, Tetsuya; Yamamoto, Tomoyuki Physical Review B, Vol. 71, Issue 6 https://doi.org/10.1103/PhysRevB.71.064301	journal	February 2005
Improved tangent estimate in the nudged elastic band method for finding minimum energy paths and saddle points Henkelman, Graeme; Jónsson, Hannes The Journal of Chemical Physics, Vol. 113, Issue 22 https://doi.org/10.1063/1.1323224	journal	December 2000
Finite-temperature properties of strongly anharmonic and mechanically unstable crystal phases from first principles Thomas, John C.; Ven, Anton Van der Physical Review B, Vol. 88, Issue 21 https://doi.org/10.1103/PhysRevB.88.214111	journal	December 2013
Low-temperature polymorphs of $Zr O_{2}$ and $Hf O_{2}$ : A density-functional theory study Jaffe, John E.; Bachorz, Rafał A.; Gutowski, Maciej Physical Review B, Vol. 72, Issue 14 https://doi.org/10.1103/PhysRevB.72.144107	journal	October 2005
Electrolytes for solid oxide fuel cells Fergus, Jeffrey W. Journal of Power Sources, Vol. 162, Issue 1 https://doi.org/10.1016/j.jpowsour.2006.06.062	journal	November 2006
Computer Simulation of Twin Formation during the Displacive c t' Phase Transformation in the Zirconia-Yttria System Fan, Danan; Chen, Long-Qing Journal of the American Ceramic Society, Vol. 78, Issue 3 https://doi.org/10.1111/j.1151-2916.1995.tb08245.x	journal	March 1995
Local epitaxial growth of ZrO2 on Ge (100) substrates by atomic layer epitaxy Kim, Hyoungsub; Chui, Chi On; Saraswat, Krishna C. Applied Physics Letters, Vol. 83, Issue 13 https://doi.org/10.1063/1.1613031	journal	September 2003
Atomic Layer Deposition of ZrO2 Thin Films with High Dielectric Constant on TiN Substrates Kim, Seong Keun; Hwang, Cheol Seong Electrochemical and Solid-State Letters, Vol. 11, Issue 3 https://doi.org/10.1149/1.2825763	journal	January 2008
Phase field modeling of defects and deformation Wang, Yunzhi; Li, Ju Acta Materialia, Vol. 58, Issue 4 https://doi.org/10.1016/j.actamat.2009.10.041	journal	February 2010
A generalized solid-state nudged elastic band method Sheppard, Daniel; Xiao, Penghao; Chemelewski, William The Journal of Chemical Physics, Vol. 136, Issue 7 https://doi.org/10.1063/1.3684549	journal	February 2012
The influence of oxides on the performance of advanced gas turbines Evans, A. G.; Clarke, D. R.; Levi, C. G. Journal of the European Ceramic Society, Vol. 28, Issue 7 https://doi.org/10.1016/j.jeurceramsoc.2007.12.023	journal	January 2008

Similar Records

Order parameters for symmetry-breaking structural transitions: The tetragonal-monoclinic transition in

{ZrO}_{2}

Journal Article · Fri Oct 27 00:00:00 EDT 2017 · Physical Review B · OSTI ID:1294680

Thomas, John C.; Van der Ven, Anton

First-principles prediction of the thermodynamic stability of xenon in monoclinic, tetragonal, and yttrium-stabilized cubic ZrO

_{2}

Journal Article · Mon Feb 28 00:00:00 EST 2011 · Physical Review B · OSTI ID:1294680

Jiang, Chao; Liu, Xiang-Yang; Sickafus, Kurt E.

Two-Dimensional Polaronic Behavior in the Binary Oxides

m - {HfO}_{2}

and

m - {ZrO}_{2}

Journal Article · Thu Mar 01 00:00:00 EST 2012 · Physical Review Letters · OSTI ID:1294680

McKenna, Keith P.; Wolf, Matthew J.; Shluger, Alexander L.; +2 more

Title: Effects of strain on the stability of tetragonal ZrO 2

Citation Formats

References (60)

Similar Records

Related Subjects

Title: Effects of strain on the stability of tetragonal ${ZrO}_{2}$