Chemical expansion affected oxygen vacancy stability in different oxide structures from first principles calculations

Aidhy, Dilpuneet S.; Liu, Bin; Zhang, Yanwen; Weber, William J.

doi:10.1016/j.commatsci.2014.12.030

Title: Chemical expansion affected oxygen vacancy stability in different oxide structures from first principles calculations

Journal Article · Sun Mar 01 00:00:00 EST 2015 · Computational Materials Science, 99:298-305

DOI:https://doi.org/10.1016/j.commatsci.2014.12.030· OSTI ID:1222054

Aidhy, Dilpuneet S.; Liu, Bin; Zhang, Yanwen; Weber, William J.

We study the chemical expansion for neutral and charged oxygen vacancies in fluorite, rocksalt, perovskite and pyrochlores materials using first principles calculations. We show that the neutral oxygen vacancy leads to lattice expansion whereas the charged vacancy leads to lattice contraction. In addition, we show that there is a window of strain within which an oxygen vacancy is stable; beyond that range, the vacancy can become unstable. Using CeO2|ZrO2 interface structure as an example, we show that the concentration of oxygen vacancies can be manipulated via strain, and the vacancies can be preferentially stabilized. These results could serve as guiding principles in predicting oxygen vacancy stability in strained systems and in the design of vacancy stabilized materials.

Cite

Export

Save

Research Organization:: Pacific Northwest National Laboratory (PNNL), Richland, WA (United States). Environmental Molecular Sciences Laboratory (EMSL)

Sponsoring Organization:: USDOE

DOE Contract Number:: AC05-76RL01830

OSTI ID:: 1222054

Journal Information:: Computational Materials Science, 99:298-305, Journal Name: Computational Materials Science, 99:298-305

Country of Publication:: United States

Language:: English

References (33)

Nanoionics: ion transport and electrochemical storage in confined systems Maier, J. Nature Materials, Vol. 4, Issue 11, p. 805-815 https://doi.org/10.1038/nmat1513	journal	November 2005
Point Defects in Oxides: Tailoring Materials Through Defect Engineering Tuller, Harry L.; Bishop, Sean R. Annual Review of Materials Research, Vol. 41, Issue 1 https://doi.org/10.1146/annurev-matsci-062910-100442	journal	August 2011
Lowering the Temperature of Solid Oxide Fuel Cells Wachsman, E. D.; Lee, K. T. Science, Vol. 334, Issue 6058 https://doi.org/10.1126/science.1204090	journal	November 2011
Redox-Based Resistive Switching Memories - Nanoionic Mechanisms, Prospects, and Challenges Waser, Rainer; Dittmann, Regina; Staikov, Georgi Advanced Materials, Vol. 21, Issue 25-26, p. 2632-2663 https://doi.org/10.1002/adma.200900375	journal	July 2009
A fast, high-endurance and scalable non-volatile memory device made from asymmetric Ta₂O_5−x/TaO_2−x bilayer structures Lee, Myoung-Jae; Lee, Chang Bum; Lee, Dongsoo Nature Materials, Vol. 10, Issue 8, p. 625-630 https://doi.org/10.1038/nmat3070	journal	July 2011
Functional Ion Defects in Transition Metal Oxides Kalinin, S. V.; Spaldin, N. A. Science, Vol. 341, Issue 6148 https://doi.org/10.1126/science.1243098	journal	August 2013
Probing oxygen vacancy concentration and homogeneity in solid-oxide fuel-cell cathode materials on the subunit-cell level Kim, Young-Min; He, Jun; Biegalski, Michael D. Nature Materials, Vol. 11, Issue 10 https://doi.org/10.1038/nmat3393	journal	August 2012
Detection of oxygen ordering in superconducting cuprates Ourmazd, A.; Spence, J. C. H. Nature, Vol. 329, Issue 6138 https://doi.org/10.1038/329425a0	journal	October 1987
Dynamic annealing of defects in irradiated zirconia-based ceramics Devanathan, Ram; Weber, William J. Journal of Materials Research, Vol. 23, Issue 3 https://doi.org/10.1557/JMR.2008.0104	journal	March 2008
Elastic strain engineering of ferroic oxides Schlom, Darrell G.; Chen, Long-Qing; Fennie, Craig J. MRS Bulletin, Vol. 39, Issue 2 https://doi.org/10.1557/mrs.2014.1	journal	February 2014
“Stretching” the energy landscape of oxides—Effects on electrocatalysis and diffusion Yildiz, Bilge MRS Bulletin, Vol. 39, Issue 2 https://doi.org/10.1557/mrs.2014.8	journal	February 2014
Radiation damage tolerant nanomaterials Beyerlein, I. J.; Caro, A.; Demkowicz, M. J. Materials Today, Vol. 16, Issue 11 https://doi.org/10.1016/j.mattod.2013.10.019	journal	November 2013
Design of Radiation Tolerant Materials Via Interface Engineering Han, Weizhong; Demkowicz, Michael J.; Mara, Nathan A. Advanced Materials, Vol. 25, Issue 48 https://doi.org/10.1002/adma.201303400	journal	September 2013
A high-mobility electron gas at the LaAlO3/SrTiO3 heterointerface Ohtomo, A.; Hwang, H. Y. Nature, Vol. 427, Issue 6973 https://doi.org/10.1038/nature02308	journal	January 2004
(001) SrTiO ₃ \| (001) MgO Interface and Oxygen-Vacancy Stability from First-Principles Calculations Aidhy, Dilpuneet S.; Zhang, Yanwen; Weber, William J. ACS Applied Materials & Interfaces, Vol. 6, Issue 17 https://doi.org/10.1021/am504306t	journal	August 2014
Colossal Ionic Conductivity at Interfaces of Epitaxial ZrO2:Y2O3/SrTiO3 Heterostructures Garcia-Barriocanal, J.; Rivera-Calzada, A.; Varela, M. Science, Vol. 321, Issue 5889 https://doi.org/10.1126/science.1156393	journal	August 2008
Elastic strain at interfaces and its influence on ionic conductivity in nanoscaled solid electrolyte thin films—theoretical considerations and experimental studies Schichtel, N.; Korte, C.; Hesse, D. Physical Chemistry Chemical Physics, Vol. 11, Issue 17 https://doi.org/10.1039/b900148d	journal	January 2009
Charge localization increases chemical expansion in cerium-based oxides Marrocchelli, Dario; Bishop, Sean R.; Tuller, Harry L. Physical Chemistry Chemical Physics, Vol. 14, Issue 35 https://doi.org/10.1039/c2cp40754j	journal	January 2012
Understanding Chemical Expansion in Non-Stoichiometric Oxides: Ceria and Zirconia Case Studies Marrocchelli, Dario; Bishop, Sean R.; Tuller, Harry L. Advanced Functional Materials, Vol. 22, Issue 9 https://doi.org/10.1002/adfm.201102648	journal	February 2012
Reducing the chemical expansion coefficient in ceria by addition of zirconia Bishop, S. R.; Marrocchelli, D.; Fang, W. Energy & Environmental Science, Vol. 6, Issue 4 https://doi.org/10.1039/c3ee23917a	journal	January 2013
Chemical expansion and its dependence on the host cation radius Marrocchelli, Dario; Bishop, Sean R.; Kilner, John Journal of Materials Chemistry A, Vol. 1, Issue 26 https://doi.org/10.1039/c3ta11020f	journal	January 2013
Strain-controlled oxygen vacancy formation and ordering in CaMnO $_{3}$ Aschauer, Ulrich; Pfenninger, Reto; Selbach, Sverre M. Physical Review B, Vol. 88, Issue 5 https://doi.org/10.1103/PhysRevB.88.054111	journal	August 2013
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
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
Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study Dudarev, S. L.; Botton, G. A.; Savrasov, S. Y. Physical Review B, Vol. 57, Issue 3, p. 1505-1509 https://doi.org/10.1103/PhysRevB.57.1505	journal	January 1998
Oxygen Vacancy Formation and Migration in Ce _x Th _{1– x} O ₂ Solid Solution Xiao, H. Y.; Weber, W. J. The Journal of Physical Chemistry B, Vol. 115, Issue 20 https://doi.org/10.1021/jp202016s	journal	May 2011
Point defects in ZnO: an approach from first principles Oba, Fumiyasu; Choi, Minseok; Togo, Atsushi Science and Technology of Advanced Materials, Vol. 12, Issue 3 https://doi.org/10.1088/1468-6996/12/3/034302	journal	June 2011
Strained Ionic Interfaces: Effect on Oxygen Diffusivity from Atomistic Simulations Aidhy, Dilpuneet S.; Zhang, Yanwen; Weber, William J. The Journal of Physical Chemistry C, Vol. 118, Issue 8 https://doi.org/10.1021/jp411277q	journal	February 2014
Impact of segregation energetics on oxygen conductivity at ionic grain boundaries Aidhy, Dilpuneet S.; Zhang, Yanwen; Weber, William J. J. Mater. Chem. A, Vol. 2, Issue 6 https://doi.org/10.1039/C3TA14128D	journal	January 2014
Cationic diffusion in La2∕3Ca1∕3MnO3 thin films grown on LaAlO3 (001) substrates Estradé, S.; Arbiol, J.; Peiró, F. Applied Physics Letters, Vol. 91, Issue 25 https://doi.org/10.1063/1.2799740	journal	December 2007
Cationic and charge segregation in La2/3Ca1/3MnO3 thin films grown on (001) and (110) SrTiO3 Estradé, S.; Arbiol, J.; Peiró, F. Applied Physics Letters, Vol. 93, Issue 11 https://doi.org/10.1063/1.2981574	journal	September 2008
Stabilizing nanocrystalline grains in ceramic-oxides Aidhy, Dilpuneet S.; Zhang, Yanwen; Weber, William J. Physical Chemistry Chemical Physics, Vol. 15, Issue 43 https://doi.org/10.1039/c3cp53052c	journal	January 2013
The effect of electronic energy loss on irradiation-induced grain growth in nanocrystalline oxides Zhang, Yanwen; Aidhy, Dilpuneet S.; Varga, Tamas Phys. Chem. Chem. Phys., Vol. 16, Issue 17 https://doi.org/10.1039/C4CP00392F	journal	January 2014

Cited By (6)

Influence of Mixed Valence on the Formation of Oxygen Vacancy in Cerium Oxides Zhou, Gege; Geng, Wentong; Sun, Lu Materials, Vol. 12, Issue 24 https://doi.org/10.3390/ma12244041	journal	December 2019
Interplay between strain, defect charge state, and functionality in complex oxides Aschauer, Ulrich; Spaldin, Nicola A. Applied Physics Letters, Vol. 109, Issue 3 https://doi.org/10.1063/1.4958716	journal	July 2016
Optical revelation of defects in epitaxial barium titanate films Tyunina, M.; Chvostova, D.; Dejneka, A. Physical Chemistry Chemical Physics, Vol. 21, Issue 15 https://doi.org/10.1039/c9cp00923j	journal	January 2019
Strain effects on oxygen vacancy energetics in KTaO ₃ Xi, Jianqi; Xu, Haixuan; Zhang, Yanwen Physical Chemistry Chemical Physics, Vol. 19, Issue 8 https://doi.org/10.1039/c6cp08315c	journal	January 2017
Interplay between strain, defect charge state, and functionality in complex oxides Spaldin, Nicola A.; Aschauer, Ulrich Johannes American Institute of Physics https://doi.org/10.7892/boris.84802	text	January 2016
Effects of Oxygen Modification on the Structural and Magnetic Properties of Highly Epitaxial La0.7Sr0.3MnO3 (LSMO) thin films Kumari, Shalini; Mottaghi, Navid; Huang, Chih-Yeh Scientific Reports, Vol. 10, Issue 1 https://doi.org/10.1038/s41598-020-60343-5	journal	February 2020

Similar Records

Chemical expansion affected oxygen vacancy stability in different oxide structures from first principles calculations

Journal Article · Wed Jan 21 00:00:00 EST 2015 · Computational Materials Science · OSTI ID:1222054

Aidhy, Dilpuneet S.; Liu, Bin; Zhang, Yanwen; +1 more

Strain-induced phase and oxygen-vacancy stability in ionic interfaces from first-principles calculations

Journal Article · Wed Dec 03 00:00:00 EST 2014 · Journal of Physical Chemistry. C · OSTI ID:1222054

Aidhy, Dilpuneet S.; Liu, Bin; Zhang, Yanwen; +1 more

Distribution of Oxygen Vacancies and Gadolinium Dopants in ZrO2-CeO2 Multi-Layer Films Grown on α-Al2O3

Journal Article · Thu Jun 15 00:00:00 EDT 2006 · Solid State Ionics, 177(15-16):1299-1306 · OSTI ID:1222054

Wang, Chong M; Engelhard, Mark H; Azad, Samina; +7 more

Related Subjects

Environmental Molecular Sciences Laboratory

Title: Chemical expansion affected oxygen vacancy stability in different oxide structures from first principles calculations

Citation Formats

References (33)

Cited By (6)

Similar Records

Related Subjects