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

Abstract

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. Furthermore, these results could serve as guiding principles in predicting oxygen vacancy stability in strained systems and in the design of vacancy stabilized materials.

Authors:

Aidhy, Dilpuneet S. ^[1]; Liu, Bin ^[1]; Zhang, Yanwen ^[2]; Weber, William J. ^[2]

Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Univ. of Tennessee, Knoxville, TN (United States)

Publication Date:: Wed Jan 21 00:00:00 EST 2015

Research Org.:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

Sponsoring Org.:: USDOE Office of Science (SC)

OSTI Identifier:: 1185884

Alternate Identifier(s):: OSTI ID: 1360639

Grant/Contract Number:: AC05-00OR22725; DEAC02-05CH11231

Resource Type:: Accepted Manuscript

Journal Name:: Computational Materials Science

Additional Journal Information:: Journal Volume: 99; Journal ID: ISSN 0927-0256

Publisher:: Elsevier

Country of Publication:: United States

Language:: English

Subject:: 36 MATERIALS SCIENCE; 97 MATHEMATICS AND COMPUTING; strain; oxygen vacancies; density functional theory; interfaces; chemical expansion

Citation Formats


                    Aidhy, Dilpuneet S., Liu, Bin, Zhang, Yanwen, and Weber, William J. Chemical expansion affected oxygen vacancy stability in different oxide structures from first principles calculations.  United States: N. p., 2015. 
Web.  doi:10.1016/j.commatsci.2014.12.030.

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                    Aidhy, Dilpuneet S., Liu, Bin, Zhang, Yanwen, & Weber, William J. Chemical expansion affected oxygen vacancy stability in different oxide structures from first principles calculations.  United States.  https://doi.org/10.1016/j.commatsci.2014.12.030

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                    Aidhy, Dilpuneet S., Liu, Bin, Zhang, Yanwen, and Weber, William J. Wed .  
"Chemical expansion affected oxygen vacancy stability in different oxide structures from first principles calculations".  United States.  https://doi.org/10.1016/j.commatsci.2014.12.030.  https://www.osti.gov/servlets/purl/1185884.

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@article{osti_1185884,

  title        = {Chemical expansion affected oxygen vacancy stability in different oxide structures from first principles calculations},

  author       = {Aidhy, Dilpuneet S. and Liu, Bin and Zhang, Yanwen and Weber, William J.},

  abstractNote = {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. Furthermore, these results could serve as guiding principles in predicting oxygen vacancy stability in strained systems and in the design of vacancy stabilized materials.},

  doi          = {10.1016/j.commatsci.2014.12.030},

  journal      = {Computational Materials Science},

  number       = ,

  volume       = 99,

  place        = {United States},

  year         = {Wed Jan 21 00:00:00 EST 2015},

  month        = {Wed Jan 21 00:00:00 EST 2015}

}

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Works referencing / citing this record:

Influence of Mixed Valence on the Formation of Oxygen Vacancy in Cerium Oxides
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Zhou, Gege; Geng, Wentong; Sun, Lu
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Effects of Oxygen Modification on the Structural and Magnetic Properties of Highly Epitaxial La0.7Sr0.3MnO3 (LSMO) thin films
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Title: Chemical expansion affected oxygen vacancy stability in different oxide structures from first principles calculations

Abstract

Citation Formats

Nanoionics: ion transport and electrochemical storage in confined systems journal, November 2005

Point Defects in Oxides: Tailoring Materials Through Defect Engineering journal, August 2011

Lowering the Temperature of Solid Oxide Fuel Cells journal, November 2011

Redox-Based Resistive Switching Memories - Nanoionic Mechanisms, Prospects, and Challenges journal, July 2009

A fast, high-endurance and scalable non-volatile memory device made from asymmetric Ta2O5−x/TaO2−x bilayer structures journal, July 2011

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Probing oxygen vacancy concentration and homogeneity in solid-oxide fuel-cell cathode materials on the subunit-cell level journal, August 2012

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Dynamic annealing of defects in irradiated zirconia-based ceramics journal, March 2008

Elastic strain engineering of ferroic oxides journal, February 2014

“Stretching” the energy landscape of oxides—Effects on electrocatalysis and diffusion journal, February 2014

Radiation damage tolerant nanomaterials journal, November 2013

Design of Radiation Tolerant Materials Via Interface Engineering journal, September 2013

A high-mobility electron gas at the LaAlO3/SrTiO3 heterointerface journal, January 2004

(001) SrTiO 3 | (001) MgO Interface and Oxygen-Vacancy Stability from First-Principles Calculations journal, August 2014

Colossal Ionic Conductivity at Interfaces of Epitaxial ZrO2:Y2O3/SrTiO3 Heterostructures journal, August 2008

Elastic strain at interfaces and its influence on ionic conductivity in nanoscaled solid electrolyte thin films—theoretical considerations and experimental studies journal, January 2009

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Understanding Chemical Expansion in Non-Stoichiometric Oxides: Ceria and Zirconia Case Studies journal, February 2012

Reducing the chemical expansion coefficient in ceria by addition of zirconia journal, January 2013

Chemical expansion and its dependence on the host cation radius journal, January 2013

Strain-controlled oxygen vacancy formation and ordering in CaMnO 3 journal, August 2013

Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set journal, July 1996

Generalized Gradient Approximation Made Simple journal, October 1996

Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study journal, January 1998

Oxygen Vacancy Formation and Migration in Ce x Th 1– x O 2 Solid Solution journal, May 2011

Point defects in ZnO: an approach from first principles journal, June 2011

Strained Ionic Interfaces: Effect on Oxygen Diffusivity from Atomistic Simulations journal, February 2014

Impact of segregation energetics on oxygen conductivity at ionic grain boundaries journal, January 2014

Cationic diffusion in La2∕3Ca1∕3MnO3 thin films grown on LaAlO3 (001) substrates journal, December 2007

Cationic and charge segregation in La2/3Ca1/3MnO3 thin films grown on (001) and (110) SrTiO3 journal, September 2008

Stabilizing nanocrystalline grains in ceramic-oxides journal, January 2013

The effect of electronic energy loss on irradiation-induced grain growth in nanocrystalline oxides journal, January 2014

Influence of Mixed Valence on the Formation of Oxygen Vacancy in Cerium Oxides journal, December 2019

Interplay between strain, defect charge state, and functionality in complex oxides journal, July 2016

Optical revelation of defects in epitaxial barium titanate films journal, January 2019

Strain effects on oxygen vacancy energetics in KTaO 3 journal, January 2017

Interplay between strain, defect charge state, and functionality in complex oxides text, January 2016

Effects of Oxygen Modification on the Structural and Magnetic Properties of Highly Epitaxial La0.7Sr0.3MnO3 (LSMO) thin films journal, February 2020

Influence of Mixed Valence on the Formation of Oxygen Vacancy in Cerium Oxides journal, December 2019

Nanoionics: ion transport and electrochemical storage in confined systems
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Point Defects in Oxides: Tailoring Materials Through Defect Engineering
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Lowering the Temperature of Solid Oxide Fuel Cells
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Redox-Based Resistive Switching Memories - Nanoionic Mechanisms, Prospects, and Challenges
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A fast, high-endurance and scalable non-volatile memory device made from asymmetric Ta₂O_5−x/TaO_2−x bilayer structures
journal, July 2011

Functional Ion Defects in Transition Metal Oxides
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Probing oxygen vacancy concentration and homogeneity in solid-oxide fuel-cell cathode materials on the subunit-cell level
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Detection of oxygen ordering in superconducting cuprates
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Dynamic annealing of defects in irradiated zirconia-based ceramics
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Elastic strain engineering of ferroic oxides
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“Stretching” the energy landscape of oxides—Effects on electrocatalysis and diffusion
journal, February 2014

Radiation damage tolerant nanomaterials
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Design of Radiation Tolerant Materials Via Interface Engineering
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A high-mobility electron gas at the LaAlO3/SrTiO3 heterointerface
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(001) SrTiO ₃ | (001) MgO Interface and Oxygen-Vacancy Stability from First-Principles Calculations
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Colossal Ionic Conductivity at Interfaces of Epitaxial ZrO2:Y2O3/SrTiO3 Heterostructures
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Elastic strain at interfaces and its influence on ionic conductivity in nanoscaled solid electrolyte thin films—theoretical considerations and experimental studies
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Charge localization increases chemical expansion in cerium-based oxides
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Understanding Chemical Expansion in Non-Stoichiometric Oxides: Ceria and Zirconia Case Studies
journal, February 2012

Reducing the chemical expansion coefficient in ceria by addition of zirconia
journal, January 2013

Chemical expansion and its dependence on the host cation radius
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Strain-controlled oxygen vacancy formation and ordering in CaMnO $_{3}$
journal, August 2013

Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
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Generalized Gradient Approximation Made Simple
journal, October 1996

Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study
journal, January 1998

Oxygen Vacancy Formation and Migration in Ce _x Th _{1– x} O ₂ Solid Solution
journal, May 2011

Point defects in ZnO: an approach from first principles
journal, June 2011

Strained Ionic Interfaces: Effect on Oxygen Diffusivity from Atomistic Simulations
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Impact of segregation energetics on oxygen conductivity at ionic grain boundaries
journal, January 2014

Cationic diffusion in La2∕3Ca1∕3MnO3 thin films grown on LaAlO3 (001) substrates
journal, December 2007

Cationic and charge segregation in La2/3Ca1/3MnO3 thin films grown on (001) and (110) SrTiO3
journal, September 2008

Stabilizing nanocrystalline grains in ceramic-oxides
journal, January 2013

The effect of electronic energy loss on irradiation-induced grain growth in nanocrystalline oxides
journal, January 2014

Influence of Mixed Valence on the Formation of Oxygen Vacancy in Cerium Oxides
journal, December 2019

Interplay between strain, defect charge state, and functionality in complex oxides
journal, July 2016

Optical revelation of defects in epitaxial barium titanate films
journal, January 2019

Strain effects on oxygen vacancy energetics in KTaO ₃
journal, January 2017

Interplay between strain, defect charge state, and functionality in complex oxides
text, January 2016

Effects of Oxygen Modification on the Structural and Magnetic Properties of Highly Epitaxial La0.7Sr0.3MnO3 (LSMO) thin films
journal, February 2020

Influence of Mixed Valence on the Formation of Oxygen Vacancy in Cerium Oxides
journal, December 2019