Density-Functional-Theory Modeling of Cation Diffusion in Bulk La1-xSrxMnO3±δ ( x=0.0–0.25 ) for Solid-Oxide Fuel-Cell Cathodes

Lee, Yueh-Lin; Duan, Yuhua; Morgan, Dane; Sorescu, Dan C.; Abernathy, Harry; Hackett, Gregory

doi:10.1103/PhysRevApplied.8.044001

Title: Density-Functional-Theory Modeling of Cation Diffusion in Bulk ${La}_{1 - x} {Sr}_{x} {MnO}_{3 \pm δ}$ ( $x = 0.0 - 0.25$ ) for Solid-Oxide Fuel-Cell Cathodes

Abstract

In this work, the A - and B -site cation migration pathways involving defect complexes in bulk La_1-xSr_xMnO_3±δ (LSM) at x = 0.0-0.25 are investigated based on density-functional-theory modeling for solid-oxide fuel-cell (SOFC) cathode applications. We propose a dominant A -site cation migration mechanism which involves an A -site cation (e.g., La$$x\atop{A}$$) V_A"' of a V_A"' -V_B"' cluster, where La$$x\atop{A}$$, V_A"' and V_B"' are La³⁺, A-site vacancy, and B-site vacancy in bulk LSM, respectively, and V_A"' -V_B"' is the first nearest-neighbor V_A"' and V_B"' pair. This hop exhibits an approximately 1.6-eV migration barrier as compared to approximately 2.9 eV of the La$$x\atop{A}$$ hop into a V_A"'. This decrease in the cation migration barrier is attributed to the presence of the V_B"' relieving the electrostatic repulsion and steric constraints to the migrating A-site cations in the transition-state image configurations.

Authors:

Lee, Yueh-Lin ^[1]; Duan, Yuhua ^[1]; Morgan, Dane ^[2]; Sorescu, Dan C. ^[1]; Abernathy, Harry ^[3]; Hackett, Gregory ^[4]

National Energy Technology Lab. (NETL), Pittsburgh, PA, (United States)
National Energy Technology Lab. (NETL), Pittsburgh, PA, (United States); Univ. of Wisconsin, Madison, WI (United States). Dept. of Materials Science and Engineering
National Energy Technology Lab. (NETL), Morgantown, WV (United States); AECOM, Morgantown, WV (United States)
National Energy Technology Lab. (NETL), Pittsburgh, PA, (United States); National Energy Technology Lab. (NETL), Morgantown, WV (United States)

Publication Date:: 2017-10-04

Research Org.:: National Energy Technology Lab. (NETL), Pittsburgh, PA, and Morgantown, WV (United States). In-house Research

Sponsoring Org.:: USDOE Office of Fossil Energy (FE)

OSTI Identifier:: 1406264

Alternate Identifier(s):: OSTI ID: 1398160

Report Number(s):: NETL-PUB-21077
Journal ID: ISSN 2331-7019; PRAHB2

Resource Type:: Accepted Manuscript

Journal Name:: Physical Review Applied

Additional Journal Information:: Journal Volume: 8; Journal Issue: 4; Journal ID: ISSN 2331-7019

Publisher:: American Physical Society (APS)

Country of Publication:: United States

Language:: English

Subject:: 03 NATURAL GAS; 20 FOSSIL-FUELED POWER PLANTS; 32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATION; 25 ENERGY STORAGE; 30 DIRECT ENERGY CONVERSION; 36 MATERIALS SCIENCE; 54 ENVIRONMENTAL SCIENCES; 60 APPLIED LIFE SCIENCES; Solid Oxide Fuel Cell, Cation Diffusion, La(1-x)Sr(x)MnO3 (x=0, 0.25), Density functional Theory

Citation Formats


                    Lee, Yueh-Lin, Duan, Yuhua, Morgan, Dane, Sorescu, Dan C., Abernathy, Harry, and Hackett, Gregory. Density-Functional-Theory Modeling of Cation Diffusion in Bulk La1-xSrxMnO3±δ ( x=0.0–0.25 ) for Solid-Oxide Fuel-Cell Cathodes.  United States: N. p., 2017. 
Web.  doi:10.1103/PhysRevApplied.8.044001.

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                    Lee, Yueh-Lin, Duan, Yuhua, Morgan, Dane, Sorescu, Dan C., Abernathy, Harry, & Hackett, Gregory. Density-Functional-Theory Modeling of Cation Diffusion in Bulk La1-xSrxMnO3±δ ( x=0.0–0.25 ) for Solid-Oxide Fuel-Cell Cathodes.  United States.  https://doi.org/10.1103/PhysRevApplied.8.044001

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                    Lee, Yueh-Lin, Duan, Yuhua, Morgan, Dane, Sorescu, Dan C., Abernathy, Harry, and Hackett, Gregory. Wed .  
"Density-Functional-Theory Modeling of Cation Diffusion in Bulk La1-xSrxMnO3±δ ( x=0.0–0.25 ) for Solid-Oxide Fuel-Cell Cathodes".  United States.  https://doi.org/10.1103/PhysRevApplied.8.044001.  https://www.osti.gov/servlets/purl/1406264.

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@article{osti_1406264,

  title        = {Density-Functional-Theory Modeling of Cation Diffusion in Bulk La1-xSrxMnO3±δ ( x=0.0–0.25 ) for Solid-Oxide Fuel-Cell Cathodes},

  author       = {Lee, Yueh-Lin and Duan, Yuhua and Morgan, Dane and Sorescu, Dan C. and Abernathy, Harry and Hackett, Gregory},

  abstractNote = {In this work, the A - and B -site cation migration pathways involving defect complexes in bulk La1-xSrxMnO3±δ (LSM) at x = 0.0-0.25 are investigated based on density-functional-theory modeling for solid-oxide fuel-cell (SOFC) cathode applications. We propose a dominant A -site cation migration mechanism which involves an A -site cation (e.g., La$x\atop{A}$) VA"' of a VA"' -VB"' cluster, where La$x\atop{A}$, VA"' and VB"' are La3+, A-site vacancy, and B-site vacancy in bulk LSM, respectively, and VA"' -VB"' is the first nearest-neighbor VA"' and VB"' pair. This hop exhibits an approximately 1.6-eV migration barrier as compared to approximately 2.9 eV of the La$x\atop{A}$ hop into a VA"'. This decrease in the cation migration barrier is attributed to the presence of the VB"' relieving the electrostatic repulsion and steric constraints to the migrating A-site cations in the transition-state image configurations.},

  doi          = {10.1103/PhysRevApplied.8.044001},

  journal      = {Physical Review Applied},

  number       = 4,

  volume       = 8,

  place        = {United States},

  year         = {2017},

  month        = {10}

}

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Works referenced in this record:

Generalized Gradient Approximation Made Simple
journal, October 1996

Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
DOI: 10.1103/PhysRevLett.77.3865

Structural transitions and transport-half-metallic ferromagnetism in LaMnO $_{3}$ at elevated pressure
journal, May 2012

He, Jiangang; Chen, Ming-Xing; Chen, Xing-Qiu
Physical Review B, Vol. 85, Issue 19
DOI: 10.1103/PhysRevB.85.195135

A-Site Diffusion in La _{1 − x} Sr _x MnO ₃ : Ab Initio and Kinetic Monte Carlo Calculations
journal, January 2013

Puchala, B.; Lee, Y. -L.; Morgan, D.
Journal of The Electrochemical Society, Vol. 160, Issue 8
DOI: 10.1149/2.077308jes

Use of diffusional creep to investigate mass transport in (La, Sr)MnO3
journal, November 1996

Wolfenstine, J.
Solid State Ionics, Vol. 92, Issue 1-2
DOI: 10.1016/S0167-2738(96)00461-4

The Principles Determining the Structure of Complex Ionic Crystals
journal, April 1929

Pauling, Linus
Journal of the American Chemical Society, Vol. 51, Issue 4
DOI: 10.1021/ja01379a006

The defect chemistry of La1−ΔMnO3+δ
journal, July 2003

Nakamura, Keikichi
Journal of Solid State Chemistry, Vol. 173, Issue 2
DOI: 10.1016/S0022-4596(03)00091-4

Sintering and grain growth of (La,Sr)MnO electrodes of solid oxide fuel cells under polarization
journal, April 2005

Jiang, S.; Wang, W.
Solid State Ionics, Vol. 176, Issue 13-14
DOI: 10.1016/j.ssi.2005.02.013

Revised effective ionic radii and systematic studies of interatomic distances in halides and chalcogenides
journal, September 1976

Shannon, R. D.
Acta Crystallographica Section A, Vol. 32, Issue 5, p. 751-767
DOI: 10.1107/S0567739476001551

Polymorphic forms and defect structure formation within homogeneity domain of LaMnO3 phase
journal, April 2003

Horyń, R.; Sikora, A.; Bukowska, E.
Journal of Alloys and Compounds, Vol. 353, Issue 1-2
DOI: 10.1016/S0925-8388(02)01312-9

Towards Comprehensive Description of Stack Durability/Reliability Behavior
journal, February 2015

Yokokawa, H.
Fuel Cells, Vol. 15, Issue 5
DOI: 10.1002/fuce.201400182

Impurity diffusion of 141Pr in LaMnO3, LaCoO3 and LaFeO3 materials
journal, January 2008

Palcut, Marián; Christensen, Jens S.; Wiik, Kjell
Physical Chemistry Chemical Physics, Vol. 10, Issue 43
DOI: 10.1039/b808789j

A computational study of cation defects in LaGaO3
journal, January 2003

De Souza, Roger A.; Maier, Joachim
Physical Chemistry Chemical Physics, Vol. 5, Issue 4
DOI: 10.1039/b209062g

Probing the Electronic Structures of Ternary Perovskite and Pyrochlore Oxides Containing Sn ⁴⁺ or Sb ⁵⁺
journal, March 2004

Mizoguchi, Hiroshi; Eng, Hank W.; Woodward, Patrick M.
Inorganic Chemistry, Vol. 43, Issue 5
DOI: 10.1021/ic034551c

Refinement of the bulk defect model for LaxSr1−xMnO3±δ☆
journal, March 2008

Mebane, D.
Solid State Ionics, Vol. 178, Issue 39-40
DOI: 10.1016/j.ssi.2008.01.016

From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999

Kresse, G.; Joubert, D.
Physical Review B, Vol. 59, Issue 3, p. 1758-1775
DOI: 10.1103/PhysRevB.59.1758

Defect chemistry modelling of oxygen-stoichiometry, vacancy concentrations, and conductivity of (La1−xSrx)yMnO3±δ
journal, April 2000

Poulsen, F.
Solid State Ionics, Vol. 129, Issue 1-4
DOI: 10.1016/S0167-2738(99)00322-7

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

Dudarev, S. L.; Botton, G. A.; Savrasov, S. Y.
Physical Review B, Vol. 57, Issue 3, p. 1505-1509
DOI: 10.1103/PhysRevB.57.1505

Periodic boundary conditions in ab initio calculations
journal, February 1995

Makov, G.; Payne, M. C.
Physical Review B, Vol. 51, Issue 7
DOI: 10.1103/PhysRevB.51.4014

VESTA 3 for three-dimensional visualization of crystal, volumetric and morphology data
journal, October 2011

Momma, Koichi; Izumi, Fujio
Journal of Applied Crystallography, Vol. 44, Issue 6
DOI: 10.1107/S0021889811038970

Effects of cation vacancy distribution in doped LaMnO3+δ perovskites
journal, June 2005

Malavasi, Lorenzo; Ritter, Clemens; Cristina Mozzati, Maria
Journal of Solid State Chemistry, Vol. 178, Issue 6
DOI: 10.1016/j.jssc.2005.04.019

Reaction Kinetics and Mechanisms between La _0.65 Sr _0.3 MnO ₃ and 8 mol% Yttria-Stabilized Zirconia
journal, June 2004

Yang, Chih-Chung T.; Wei, Wen-Cheng J.; Roosen, Andreas
Journal of the American Ceramic Society, Vol. 87, Issue 6
DOI: 10.1111/j.1551-2916.2004.01110.x

Structural phase diagram of ${La}_{1 - x} {Sr}_{x} Mn O_{3 + δ}$ : Relationship to magnetic and transport properties
journal, September 1996

Mitchell, J. F.; Argyriou, D. N.; Potter, C. D.
Physical Review B, Vol. 54, Issue 9
DOI: 10.1103/PhysRevB.54.6172

Dielectric anomaly at $T_{N}$ in $La Mn O_{3}$ as a signature of coupling between spin and orbital degrees of freedom
journal, November 2007

Mondal, Parthasarathi; Bhattacharya, Dipten; Choudhury, Pranab
Physical Review B, Vol. 76, Issue 17
DOI: 10.1103/PhysRevB.76.172403

Ab initiomolecular dynamics for liquid metals
journal, January 1993

Kresse, G.; Hafner, J.
Physical Review B, Vol. 47, Issue 1, p. 558-561
DOI: 10.1103/PhysRevB.47.558

Thermodynamic analysis on interface between perovskite electrode and YSZ electrolyte
journal, August 1990

Yokokawa, H.
Solid State Ionics, Vol. 40-41
DOI: 10.1016/0167-2738(90)90366-Y

Interdiffusion across solid electrolyte-electrode interface
journal, May 2014

Hu, Jia-Mian; Liang, Linyun; Ji, Yanzhou
Applied Physics Letters, Vol. 104, Issue 21
DOI: 10.1063/1.4879835

Formation and migration of cation defects in the perovskite oxide LaMnO3
journal, January 1999

De Souza, Roger A.; Islam, M. Saiful; Ivers-Tiffée, Ellen
Journal of Materials Chemistry, Vol. 9, Issue 7
DOI: 10.1039/a901512d

Structural defects in LaMnO3 phase studied by neutron diffraction
journal, April 2003

Wołcyrz, M.; Horyń, R.; Bourée, F.
Journal of Alloys and Compounds, Vol. 353, Issue 1-2
DOI: 10.1016/S0925-8388(02)01313-0

First-principles thermodynamic modeling of lanthanum chromate perovskites
journal, January 2012

Dalach, P.; Ellis, D. E.; van de Walle, A.
Physical Review B, Vol. 85, Issue 1
DOI: 10.1103/PhysRevB.85.014108

High-temperature deformation and defect chemistry of (La1−xSrx)1−yMnO3+δ
journal, August 1999

Cook, R. E.; Goretta, K. C.; Wolfenstine, J.
Acta Materialia, Vol. 47, Issue 10
DOI: 10.1016/S1359-6454(99)00160-3

Diffusion of La and Mn in Ba _0.5 Sr _0.5 Co _0.8 Fe _0.2 O _3−δ polycrystalline ceramics
journal, January 2012

Harvey, Steven P.; De Souza, Roger A.; Martin, Manfred
Energy Environ. Sci., Vol. 5, Issue 2
DOI: 10.1039/C1EE02740A

Collective and Tracer Diffusion via a Defect Cluster in LSGM
journal, March 2007

Belova, Irina V.; Murch, Graeme E.; Samuelis, D.
Defect and Diffusion Forum, Vol. 263
DOI: 10.4028/www.scientific.net/DDF.263.81

In-situ study of operating SOFC LSM/YSZ cathodes under polarization by photoelectron microscopy
journal, September 2008

Backhaus-Ricoult, M.; Adib, K.; St. Clair, T.
Solid State Ionics, Vol. 179, Issue 21-26
DOI: 10.1016/j.ssi.2008.02.033

Lattice creation and annihilation of LaMnO3+δ caused by nonstoichiometry change
journal, December 2002

Miyoshi, S.
Solid State Ionics, Vol. 154-155
DOI: 10.1016/S0167-2738(02)00441-1

Oxygen tracer diffusion in undoped lanthanum manganites
journal, July 1999

Berenov, A.
Solid State Ionics, Vol. 122, Issue 1-4
DOI: 10.1016/S0167-2738(99)00077-6

Special points for Brillouin-zone integrations
journal, June 1976

Monkhorst, Hendrik J.; Pack, James D.
Physical Review B, Vol. 13, Issue 12, p. 5188-5192
DOI: 10.1103/PhysRevB.13.5188

First-Principles Study of Lanthanum Strontium Manganite: Insights into Electronic Structure and Oxygen Vacancy Formation
journal, June 2014

Pavone, Michele; Muñoz-García, Ana B.; Ritzmann, Andrew M.
The Journal of Physical Chemistry C, Vol. 118, Issue 25
DOI: 10.1021/jp500352h

Oxidation-reduction behavior of undoped and Sr-doped LaMnO3 nonstoichiometry and defect structure
journal, November 1989

Kuo, J. H.; Anderson, H. U.; Sparlin, D. M.
Journal of Solid State Chemistry, Vol. 83, Issue 1
DOI: 10.1016/0022-4596(89)90053-4

Examination of the mechanism for the reversible aging behavior at open circuit when changing the operating temperature of (La0.8Sr0.2)0.95MnO3 electrodes
journal, April 2015

Abernathy, Harry; Finklea, Harry O.; Mebane, David S.
Solid State Ionics, Vol. 272
DOI: 10.1016/j.ssi.2015.01.013

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996

Kresse, G.; Furthmüller, J.
Physical Review B, Vol. 54, Issue 16, p. 11169-11186
DOI: 10.1103/PhysRevB.54.11169

Nonstoichiometric behavior and phase stability of rare earth manganites at 1200°C: (1). LaMnO3
journal, January 1978

Kamata, Kiichiro; Nakajima, Tadashi; Hayashi, Tsuyoshi
Materials Research Bulletin, Vol. 13, Issue 1
DOI: 10.1016/0025-5408(78)90026-0

Modeling of cation diffusion in oxygen ion conductors using molecular dynamics
journal, November 2004

Kilo, M.
Solid State Ionics, Vol. 175, Issue 1-4
DOI: 10.1016/j.ssi.2004.09.059

LaMnO perovskites modelled with and without antisite defects using the CALPHAD approach
journal, September 2004

Grundy, A.; Hallstedt, B.; Gauckler, L.
Solid State Ionics, Vol. 173, Issue 1-4
DOI: 10.1016/j.ssi.2004.07.046

B-Site cation diffusivity of Mn and Cr in perovskite-type LaMnO3 with cation-deficit nonstoichiometry
journal, January 2009

Miyoshi, Shogo; Martin, Manfred
Physical Chemistry Chemical Physics, Vol. 11, Issue 17
DOI: 10.1039/b901208g

Cation tracer diffusion of ¹³⁸ La, ⁸⁴ Sr and ²⁵ Mg in polycrystalline La _0.9 Sr _0.1 Ga _0.9 Mg _0.1 O _2.9
journal, January 2003

Schulz, Olaf; Martin, Manfred; Argirusis, Christos
Phys. Chem. Chem. Phys., Vol. 5, Issue 11
DOI: 10.1039/B301882M

Reactions between Strontium-Substituted Lanthanum Manganite and Yttria-Stabilized Zirconia: II, Diffusion Couples
journal, March 1999

Kleveland, Kjersti; Einarsrud, Mari-Ann; Schmidt, Christian R.
Journal of the American Ceramic Society, Vol. 82, Issue 3
DOI: 10.1111/j.1151-2916.1999.tb01824.x

Band theory and Mott insulators: Hubbard U instead of Stoner I
journal, July 1991

Anisimov, Vladimir I.; Zaanen, Jan; Andersen, Ole K.
Physical Review B, Vol. 44, Issue 3, p. 943-954
DOI: 10.1103/PhysRevB.44.943

Characterization of Lanthanum Zirconate Formation at the A-Site-Deficient Strontium-Doped Lanthanum Manganite Cathode/Yttrium-Stabilized Zirconia Electrolyte Interface of Solid Oxide Fuel Cells
journal, August 2008

Chen, Aijie; Bourne, Gerald; Siebein, Kerry
Journal of the American Ceramic Society, Vol. 91, Issue 8
DOI: 10.1111/j.1551-2916.2008.02524.x

Sintering and mechanical characteristics of lanthanum strontium manganite
journal, February 2002

Meixner, D.
Solid State Ionics, Vol. 146, Issue 3-4
DOI: 10.1016/S0167-2738(01)01027-X

In situ study of activation and de-activation of LSM fuel cell cathodes – Electrochemistry and surface analysis of thin-film electrodes
journal, October 2012

Huber, Anne-Katrin; Falk, Mareike; Rohnke, Marcus
Journal of Catalysis, Vol. 294
DOI: 10.1016/j.jcat.2012.07.010

Oxidation energies of transition metal oxides within the $GGA + U$ framework
journal, May 2006

Wang, Lei; Maxisch, Thomas; Ceder, Gerbrand
Physical Review B, Vol. 73, Issue 19
DOI: 10.1103/PhysRevB.73.195107

Improved tangent estimate in the nudged elastic band method for finding minimum energy paths and saddle points
journal, December 2000

Henkelman, Graeme; Jónsson, Hannes
The Journal of Chemical Physics, Vol. 113, Issue 22
DOI: 10.1063/1.1323224

A computational study of yttria-stabilized zirconia: II. Cation diffusion
journal, March 2017

Dong, Yanhao; Qi, Liang; Li, Ju
Acta Materialia, Vol. 126
DOI: 10.1016/j.actamat.2017.01.008

Development of lanthanum strontium manganite perovskite cathode materials of solid oxide fuel cells: a review
journal, November 2008

Jiang, San Ping
Journal of Materials Science, Vol. 43, Issue 21
DOI: 10.1007/s10853-008-2966-6

Cation inter-diffusion between LaMnO3 and LaCoO3 materials
journal, November 2011

Palcut, Marián; Knibbe, Ruth; Wiik, Kjell
Solid State Ionics, Vol. 202, Issue 1
DOI: 10.1016/j.ssi.2011.09.003

Sintering Behavior of Doped Lanthanum and Yttrium Manganite
journal, March 1995

Stevenson, Jeffry W.; Hallman, Paul F.; Armstrong, Timothy R.
Journal of the American Ceramic Society, Vol. 78, Issue 3
DOI: 10.1111/j.1151-2916.1995.tb08207.x

Cation Self-Diffusion and Nonstoichiometry of Lanthanum Manganite Studied by Diffusion Couple Measurements
journal, January 2007

Palcut, Marián; Wiik, Kjell; Grande, Tor
The Journal of Physical Chemistry C, Vol. 111, Issue 2
DOI: 10.1021/jp0642746

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Title: Density-Functional-Theory Modeling of Cation Diffusion in Bulk La 1 - x Sr x MnO 3 ± δ ( x = 0.0 – 0.25 ) for Solid-Oxide Fuel-Cell Cathodes

Abstract

Citation Formats

Generalized Gradient Approximation Made Simple journal, October 1996

Structural transitions and transport-half-metallic ferromagnetism in LaMnO 3 at elevated pressure journal, May 2012

A-Site Diffusion in La 1 − x Sr x MnO 3 : Ab Initio and Kinetic Monte Carlo Calculations journal, January 2013

Use of diffusional creep to investigate mass transport in (La, Sr)MnO3 journal, November 1996

The Principles Determining the Structure of Complex Ionic Crystals journal, April 1929

The defect chemistry of La1−ΔMnO3+δ journal, July 2003

Sintering and grain growth of (La,Sr)MnO electrodes of solid oxide fuel cells under polarization journal, April 2005

Revised effective ionic radii and systematic studies of interatomic distances in halides and chalcogenides journal, September 1976

Polymorphic forms and defect structure formation within homogeneity domain of LaMnO3 phase journal, April 2003

Towards Comprehensive Description of Stack Durability/Reliability Behavior journal, February 2015

Impurity diffusion of 141Pr in LaMnO3, LaCoO3 and LaFeO3 materials journal, January 2008

A computational study of cation defects in LaGaO3 journal, January 2003

Probing the Electronic Structures of Ternary Perovskite and Pyrochlore Oxides Containing Sn 4+ or Sb 5+ journal, March 2004

Refinement of the bulk defect model for LaxSr1−xMnO3±δ☆ journal, March 2008

From ultrasoft pseudopotentials to the projector augmented-wave method journal, January 1999

Defect chemistry modelling of oxygen-stoichiometry, vacancy concentrations, and conductivity of (La1−xSrx)yMnO3±δ journal, April 2000

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

Periodic boundary conditions in ab initio calculations journal, February 1995

VESTA 3 for three-dimensional visualization of crystal, volumetric and morphology data journal, October 2011

Effects of cation vacancy distribution in doped LaMnO3+δ perovskites journal, June 2005

Reaction Kinetics and Mechanisms between La 0.65 Sr 0.3 MnO 3 and 8 mol% Yttria-Stabilized Zirconia journal, June 2004

Structural phase diagram of La 1 − x Sr x Mn O 3 + δ : Relationship to magnetic and transport properties journal, September 1996

Dielectric anomaly at T N in La Mn O 3 as a signature of coupling between spin and orbital degrees of freedom journal, November 2007

Ab initiomolecular dynamics for liquid metals journal, January 1993

Thermodynamic analysis on interface between perovskite electrode and YSZ electrolyte journal, August 1990

Interdiffusion across solid electrolyte-electrode interface journal, May 2014

Formation and migration of cation defects in the perovskite oxide LaMnO3 journal, January 1999

Structural defects in LaMnO3 phase studied by neutron diffraction journal, April 2003

First-principles thermodynamic modeling of lanthanum chromate perovskites journal, January 2012

High-temperature deformation and defect chemistry of (La1−xSrx)1−yMnO3+δ journal, August 1999

Diffusion of La and Mn in Ba 0.5 Sr 0.5 Co 0.8 Fe 0.2 O 3−δ polycrystalline ceramics journal, January 2012

Collective and Tracer Diffusion via a Defect Cluster in LSGM journal, March 2007

In-situ study of operating SOFC LSM/YSZ cathodes under polarization by photoelectron microscopy journal, September 2008

Lattice creation and annihilation of LaMnO3+δ caused by nonstoichiometry change journal, December 2002

Oxygen tracer diffusion in undoped lanthanum manganites journal, July 1999

Special points for Brillouin-zone integrations journal, June 1976

First-Principles Study of Lanthanum Strontium Manganite: Insights into Electronic Structure and Oxygen Vacancy Formation journal, June 2014

Oxidation-reduction behavior of undoped and Sr-doped LaMnO3 nonstoichiometry and defect structure journal, November 1989

Examination of the mechanism for the reversible aging behavior at open circuit when changing the operating temperature of (La0.8Sr0.2)0.95MnO3 electrodes journal, April 2015

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set journal, October 1996

Nonstoichiometric behavior and phase stability of rare earth manganites at 1200°C: (1). LaMnO3 journal, January 1978

Modeling of cation diffusion in oxygen ion conductors using molecular dynamics journal, November 2004

LaMnO perovskites modelled with and without antisite defects using the CALPHAD approach journal, September 2004

B-Site cation diffusivity of Mn and Cr in perovskite-type LaMnO3 with cation-deficit nonstoichiometry journal, January 2009

Cation tracer diffusion of 138 La, 84 Sr and 25 Mg in polycrystalline La 0.9 Sr 0.1 Ga 0.9 Mg 0.1 O 2.9 journal, January 2003

Reactions between Strontium-Substituted Lanthanum Manganite and Yttria-Stabilized Zirconia: II, Diffusion Couples journal, March 1999

Band theory and Mott insulators: Hubbard U instead of Stoner I journal, July 1991

Characterization of Lanthanum Zirconate Formation at the A-Site-Deficient Strontium-Doped Lanthanum Manganite Cathode/Yttrium-Stabilized Zirconia Electrolyte Interface of Solid Oxide Fuel Cells journal, August 2008

Sintering and mechanical characteristics of lanthanum strontium manganite journal, February 2002

In situ study of activation and de-activation of LSM fuel cell cathodes – Electrochemistry and surface analysis of thin-film electrodes journal, October 2012

Oxidation energies of transition metal oxides within the GGA + U framework journal, May 2006

Improved tangent estimate in the nudged elastic band method for finding minimum energy paths and saddle points journal, December 2000

A computational study of yttria-stabilized zirconia: II. Cation diffusion journal, March 2017

Development of lanthanum strontium manganite perovskite cathode materials of solid oxide fuel cells: a review journal, November 2008

Cation inter-diffusion between LaMnO3 and LaCoO3 materials journal, November 2011

Sintering Behavior of Doped Lanthanum and Yttrium Manganite journal, March 1995

Cation Self-Diffusion and Nonstoichiometry of Lanthanum Manganite Studied by Diffusion Couple Measurements journal, January 2007

Controlling surface cation segregation in a nanostructured double perovskite GdBaCo 2 O 5+δ electrode for solid oxide fuel cells journal, January 2019

Title: Density-Functional-Theory Modeling of Cation Diffusion in Bulk ${La}_{1 - x} {Sr}_{x} {MnO}_{3 \pm δ}$ ( $x = 0.0 - 0.25$ ) for Solid-Oxide Fuel-Cell Cathodes

Generalized Gradient Approximation Made Simple
journal, October 1996

Structural transitions and transport-half-metallic ferromagnetism in LaMnO $_{3}$ at elevated pressure
journal, May 2012

A-Site Diffusion in La _{1 − x} Sr _x MnO ₃ : Ab Initio and Kinetic Monte Carlo Calculations
journal, January 2013

Use of diffusional creep to investigate mass transport in (La, Sr)MnO3
journal, November 1996

The Principles Determining the Structure of Complex Ionic Crystals
journal, April 1929

The defect chemistry of La1−ΔMnO3+δ
journal, July 2003

Sintering and grain growth of (La,Sr)MnO electrodes of solid oxide fuel cells under polarization
journal, April 2005

Revised effective ionic radii and systematic studies of interatomic distances in halides and chalcogenides
journal, September 1976

Polymorphic forms and defect structure formation within homogeneity domain of LaMnO3 phase
journal, April 2003

Towards Comprehensive Description of Stack Durability/Reliability Behavior
journal, February 2015

Impurity diffusion of 141Pr in LaMnO3, LaCoO3 and LaFeO3 materials
journal, January 2008

A computational study of cation defects in LaGaO3
journal, January 2003

Probing the Electronic Structures of Ternary Perovskite and Pyrochlore Oxides Containing Sn ⁴⁺ or Sb ⁵⁺
journal, March 2004

Refinement of the bulk defect model for LaxSr1−xMnO3±δ☆
journal, March 2008

From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999

Defect chemistry modelling of oxygen-stoichiometry, vacancy concentrations, and conductivity of (La1−xSrx)yMnO3±δ
journal, April 2000

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

Periodic boundary conditions in ab initio calculations
journal, February 1995

VESTA 3 for three-dimensional visualization of crystal, volumetric and morphology data
journal, October 2011

Effects of cation vacancy distribution in doped LaMnO3+δ perovskites
journal, June 2005

Reaction Kinetics and Mechanisms between La _0.65 Sr _0.3 MnO ₃ and 8 mol% Yttria-Stabilized Zirconia
journal, June 2004

Structural phase diagram of ${La}_{1 - x} {Sr}_{x} Mn O_{3 + δ}$ : Relationship to magnetic and transport properties
journal, September 1996

Dielectric anomaly at $T_{N}$ in $La Mn O_{3}$ as a signature of coupling between spin and orbital degrees of freedom
journal, November 2007

Ab initiomolecular dynamics for liquid metals
journal, January 1993

Thermodynamic analysis on interface between perovskite electrode and YSZ electrolyte
journal, August 1990

Interdiffusion across solid electrolyte-electrode interface
journal, May 2014

Formation and migration of cation defects in the perovskite oxide LaMnO3
journal, January 1999

Structural defects in LaMnO3 phase studied by neutron diffraction
journal, April 2003

First-principles thermodynamic modeling of lanthanum chromate perovskites
journal, January 2012

High-temperature deformation and defect chemistry of (La1−xSrx)1−yMnO3+δ
journal, August 1999

Diffusion of La and Mn in Ba _0.5 Sr _0.5 Co _0.8 Fe _0.2 O _3−δ polycrystalline ceramics
journal, January 2012

Collective and Tracer Diffusion via a Defect Cluster in LSGM
journal, March 2007

In-situ study of operating SOFC LSM/YSZ cathodes under polarization by photoelectron microscopy
journal, September 2008

Lattice creation and annihilation of LaMnO3+δ caused by nonstoichiometry change
journal, December 2002

Oxygen tracer diffusion in undoped lanthanum manganites
journal, July 1999

Special points for Brillouin-zone integrations
journal, June 1976

First-Principles Study of Lanthanum Strontium Manganite: Insights into Electronic Structure and Oxygen Vacancy Formation
journal, June 2014

Oxidation-reduction behavior of undoped and Sr-doped LaMnO3 nonstoichiometry and defect structure
journal, November 1989

Examination of the mechanism for the reversible aging behavior at open circuit when changing the operating temperature of (La0.8Sr0.2)0.95MnO3 electrodes
journal, April 2015

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996

Nonstoichiometric behavior and phase stability of rare earth manganites at 1200°C: (1). LaMnO3
journal, January 1978

Modeling of cation diffusion in oxygen ion conductors using molecular dynamics
journal, November 2004

LaMnO perovskites modelled with and without antisite defects using the CALPHAD approach
journal, September 2004

B-Site cation diffusivity of Mn and Cr in perovskite-type LaMnO3 with cation-deficit nonstoichiometry
journal, January 2009

Cation tracer diffusion of ¹³⁸ La, ⁸⁴ Sr and ²⁵ Mg in polycrystalline La _0.9 Sr _0.1 Ga _0.9 Mg _0.1 O _2.9
journal, January 2003

Reactions between Strontium-Substituted Lanthanum Manganite and Yttria-Stabilized Zirconia: II, Diffusion Couples
journal, March 1999

Band theory and Mott insulators: Hubbard U instead of Stoner I
journal, July 1991

Characterization of Lanthanum Zirconate Formation at the A-Site-Deficient Strontium-Doped Lanthanum Manganite Cathode/Yttrium-Stabilized Zirconia Electrolyte Interface of Solid Oxide Fuel Cells
journal, August 2008

Sintering and mechanical characteristics of lanthanum strontium manganite
journal, February 2002

In situ study of activation and de-activation of LSM fuel cell cathodes – Electrochemistry and surface analysis of thin-film electrodes
journal, October 2012

Oxidation energies of transition metal oxides within the $GGA + U$ framework
journal, May 2006

Improved tangent estimate in the nudged elastic band method for finding minimum energy paths and saddle points
journal, December 2000

A computational study of yttria-stabilized zirconia: II. Cation diffusion
journal, March 2017

Development of lanthanum strontium manganite perovskite cathode materials of solid oxide fuel cells: a review
journal, November 2008

Cation inter-diffusion between LaMnO3 and LaCoO3 materials
journal, November 2011

Sintering Behavior of Doped Lanthanum and Yttrium Manganite
journal, March 1995

Cation Self-Diffusion and Nonstoichiometry of Lanthanum Manganite Studied by Diffusion Couple Measurements
journal, January 2007

Controlling surface cation segregation in a nanostructured double perovskite GdBaCo ₂ O _5+δ electrode for solid oxide fuel cells
journal, January 2019