Phase field modeling of microstructure evolution and concomitant effective conductivity change in solid oxide fuel cell electrodes

Lei, Yinkai; Cheng, Tian -Le; Wen, You -Hai

doi:10.1016/j.jpowsour.2017.02.007

Title: Phase field modeling of microstructure evolution and concomitant effective conductivity change in solid oxide fuel cell electrodes

Journal Article · Mon Feb 13 00:00:00 EST 2017 · Journal of Power Sources

DOI:https://doi.org/10.1016/j.jpowsour.2017.02.007· OSTI ID:1343950

^[1]; Cheng, Tian -Le ^[2]; Wen, You -Hai ^[1]

National Energy Technology Lab., Albany, OR (United States)
National Energy Technology Lab., Albany, OR (United States); AECOM, Albany, OR (United States)

Microstructure evolution plays an important role in the performance degradation of SOFC electrodes. In this work, we propose a much improved phase field model to simulate the microstructure evolution in the electrodes of solid oxide fuel cell. We demonstrate that the tunability of the interfacial energy in this model has been significantly enhanced. Parameters are set to fit for the interfacial energies of a typical Ni-YSZ anode, an LSM-YSZ cathode and an artificial reference electrode, respectively. The contact angles at various triple junctions and the microstructure evolutions in two dimensions are calibrated to verify the model. As a demonstration of the capabilities of the model, three dimensional microstructure evolutions are simulated applying the model to the three different electrodes. The time evolutions of grain size and triple phase boundary density are analyzed. In addition, a recently proposed bound charge successive approximation algorithm is employed to calculate the effective conductivity of the electrodes during microstructure evolution. Furthermore, the effective conductivity of all electrodes are found to decrease during the microstructure evolution, which is attributed to the increased tortuosity and the loss of percolated volume fraction of the electrode phase.

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Research Organization:: National Energy Technology Lab. (NETL), Albany, OR (United States); Ames Lab., Ames, IA (United States)

Sponsoring Organization:: USDOE Office of Fossil Energy (FE)

OSTI ID:: 1343950

Alternate ID(s):: OSTI ID: 1415678

Report Number(s):: NETL-PUB 20806

Journal Information:: Journal of Power Sources, Vol. 345, Issue C; ISSN 0378-7753

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 27 works

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References (59)

Enhancing SOFC cathode performance by surface modification through infiltration Ding, Dong; Li, Xiaxi; Lai, Samson Yuxiu Energy & Environmental Science, Vol. 7, Issue 2 https://doi.org/10.1039/c3ee42926a	journal	January 2014
Design and optimization of a combined fuel reforming and solid oxide fuel cell system with anode off-gas recycling Lee, Tae Seok; Chung, J. N.; Chen, Yen-Cho Energy Conversion and Management, Vol. 52, Issue 10 https://doi.org/10.1016/j.enconman.2011.05.009	journal	September 2011
Solid oxide fuel cells for power generation: Solid oxide fuel cells for power generation Singhal, Subhash C. Wiley Interdisciplinary Reviews: Energy and Environment, Vol. 3, Issue 2 https://doi.org/10.1002/wene.96	journal	November 2013
Application of solid oxide fuel cell technology for power generation—A review Choudhury, Arnab; Chandra, H.; Arora, A. Renewable and Sustainable Energy Reviews, Vol. 20 https://doi.org/10.1016/j.rser.2012.11.031	journal	April 2013
Rational SOFC material design: new advances and tools Liu, Meilin; Lynch, Matthew E.; Blinn, Kevin Materials Today, Vol. 14, Issue 11 https://doi.org/10.1016/S1369-7021(11)70279-6	journal	November 2011
High-Performance SOFC Cathodes Prepared by Infiltration Vohs, John M.; Gorte, Raymond J. Advanced Materials, Vol. 21, Issue 9 https://doi.org/10.1002/adma.200802428	journal	March 2009
Recent progress in SOFC anodes for direct utilization of hydrocarbons Gross, M. D.; Vohs, J. M.; Gorte, R. J. Journal of Materials Chemistry, Vol. 17, Issue 30 https://doi.org/10.1039/b702633a	journal	January 2007
Progress in material selection for solid oxide fuel cell technology: A review Mahato, Neelima; Banerjee, Amitava; Gupta, Alka Progress in Materials Science, Vol. 72 https://doi.org/10.1016/j.pmatsci.2015.01.001	journal	July 2015
First-principles investigation on redox properties of $M$ -doped ${CeO}_{2}$ $(M = Mn, Pr, Sn, Zr)$ Tang, Yuanhao; Zhang, Hua; Cui, Lixia Physical Review B, Vol. 82, Issue 12 https://doi.org/10.1103/PhysRevB.82.125104	journal	September 2010
First-principles investigation of transition metal atom M (M = Cu, Ag, Au) adsorption on CeO2(110) Cui, Lixia; Tang, Yuanhao; Zhang, Hua Physical Chemistry Chemical Physics, Vol. 14, Issue 6 https://doi.org/10.1039/c2cp22720g	journal	January 2012
Oxygen self-diffusion and surface exchange studies of oxide electrolytes having the fluorite structure Manning, P. Solid State Ionics, Vol. 93, Issue 1-2 https://doi.org/10.1016/S0167-2738(96)00514-0	journal	December 1996
Combined electrochemical and X-ray tomography study of the high temperature evolution of Nickel – Yttria Stabilized Zirconia solid oxide fuel cell anodes Kennouche, David; Chen-Wiegart, Yu-chen Karen; Riscoe, Casey Journal of Power Sources, Vol. 307 https://doi.org/10.1016/j.jpowsour.2015.12.126	journal	March 2016
Microstructure degradation of cermet anodes for solid oxide fuel cells: Quantification of nickel grain growth in dry and in humid atmospheres Holzer, L.; Iwanschitz, B.; Hocker, Th. Journal of Power Sources, Vol. 196, Issue 3 https://doi.org/10.1016/j.jpowsour.2010.08.017	journal	February 2011
Degradation of Anode Supported SOFCs as a Function of Temperature and Current Load Hagen, Anke; Barfod, Rasmus; Hendriksen, Peter Vang Journal of The Electrochemical Society, Vol. 153, Issue 6 https://doi.org/10.1149/1.2193400	journal	January 2006
Microstructure degradation of LSM-YSZ cathode in SOFCs operated at various conditions Liu, Y. L.; Thydén, K.; Chen, M. Solid State Ionics, Vol. 206 https://doi.org/10.1016/j.ssi.2011.10.020	journal	January 2012
Nickel coarsening in annealed Ni/8YSZ anode substrates for solid oxide fuel cells Simwonis, D. Solid State Ionics, Vol. 132, Issue 3-4 https://doi.org/10.1016/S0167-2738(00)00650-0	journal	July 2000
Electrical conductivity of Ni–YSZ composites: Variants and redox cycling Pihlatie, M. H.; Kaiser, A.; Mogensen, M. B. Solid State Ionics, Vol. 222-223 https://doi.org/10.1016/j.ssi.2012.06.021	journal	August 2012
Experimental and Theoretical Investigation of Degradation Mechanisms by Particle Coarsening in SOFC Electrodes Tanasini, P.; Cannarozzo, M.; Costamagna, P. Fuel Cells, Vol. 9, Issue 5 https://doi.org/10.1002/fuce.200800192	journal	October 2009
Time-dependent performance changes in LSCF-infiltrated SOFC cathodes: The role of nano-particle coarsening Shah, Megna; Voorhees, Peter W.; Barnett, Scott A. Solid State Ionics, Vol. 187, Issue 1 https://doi.org/10.1016/j.ssi.2011.02.003	journal	April 2011
Phase wettability and microstructural evolution in solid oxide fuel cell anode materials Davis, Ryan; Abdeljawad, Fadi; Lillibridge, Jeffrey Acta Materialia, Vol. 78 https://doi.org/10.1016/j.actamat.2014.06.037	journal	October 2014
Simulation of coarsening in three-phase solid oxide fuel cell anodes Chen, Hsun-Yi; Yu, Hui-Chia; Scott Cronin, J. Journal of Power Sources, Vol. 196, Issue 3 https://doi.org/10.1016/j.jpowsour.2010.08.010	journal	February 2011
Multi-scale solid oxide fuel cell materials modeling Kim, Ji Hoon; Liu, Wing Kam; Lee, Christopher Computational Mechanics, Vol. 44, Issue 5 https://doi.org/10.1007/s00466-009-0402-7	journal	June 2009
Connecting microstructural coarsening processes to electrochemical performance in solid oxide fuel cells: An integrated modeling approach Abdeljawad, Fadi; Völker, Benjamin; Davis, Ryan Journal of Power Sources, Vol. 250 https://doi.org/10.1016/j.jpowsour.2013.10.121	journal	March 2014
Three-dimensional microstructural changes in the Ni–YSZ solid oxide fuel cell anode during operation Nelson, George J.; Grew, Kyle N.; Izzo, John R. Acta Materialia, Vol. 60, Issue 8 https://doi.org/10.1016/j.actamat.2012.02.041	journal	May 2012
Phase-field modeling of three-phase electrode microstructures in solid oxide fuel cells Li, Qun; Liang, Linyun; Gerdes, Kirk Applied Physics Letters, Vol. 101, Issue 3 https://doi.org/10.1063/1.4738230	journal	July 2012
Phase field modeling of microstructure evolution of electrocatalyst-infiltrated solid oxide fuel cell cathodes Liang, Linyun; Li, Qun; Hu, Jiamian Journal of Applied Physics, Vol. 117, Issue 6 https://doi.org/10.1063/1.4908281	journal	February 2015
Simulation of the reduction process of solid oxide fuel cell composite anode based on phase field method Jiao, Zhenjun; Shikazono, Naoki Journal of Power Sources, Vol. 305 https://doi.org/10.1016/j.jpowsour.2015.11.061	journal	February 2016
Numerical Assessment of SOFC Anode Polarization with Microstructure Evolution Jiao, Z.; Shimura, T.; Shikazono, N. ECS Transactions, Vol. 68, Issue 1 https://doi.org/10.1149/06801.1281ecst	journal	June 2015
Iterative spectral method for solving electrostatic or magnetostatic problems in complex and evolving heterostructures Cheng, Tian-Le; Wen, You-Hai Physical Review E, Vol. 91, Issue 5 https://doi.org/10.1103/PhysRevE.91.053307	journal	May 2015
Quantitative Phase-Field Approach for Simulating Grain Growth in Anisotropic Systems with Arbitrary Inclination and Misorientation Dependence Moelans, N.; Blanpain, B.; Wollants, P. Physical Review Letters, Vol. 101, Issue 2 https://doi.org/10.1103/PhysRevLett.101.025502	journal	July 2008
Phase field approach to heterogeneous crystal nucleation in alloys Warren, James A.; Pusztai, Tamás; Környei, László Physical Review B, Vol. 79, Issue 1 https://doi.org/10.1103/PhysRevB.79.014204	journal	January 2009
Multiphase phase field theory for temperature-induced phase transformations: Formulation and application to interfacial phases Levitas, Valery I.; Roy, Arunabha M. Acta Materialia, Vol. 105 https://doi.org/10.1016/j.actamat.2015.12.013	journal	February 2016
Observing the microstructural evolution of Ni-Yttria-stabilized zirconia solid oxide fuel cell anodes Kennouche, David; Chen-Wiegart, Yu-chen Karen; Yakal-Kremski, Kyle J. Acta Materialia, Vol. 103 https://doi.org/10.1016/j.actamat.2015.09.055	journal	January 2016
Efficient numerical algorithm for multiphase field simulations Vedantam, Srikanth; Patnaik, B. S. V. Physical Review E, Vol. 73, Issue 1 https://doi.org/10.1103/PhysRevE.73.016703	journal	January 2006
Computer simulations of two-dimensional and three-dimensional ideal grain growth Kim, Seong Gyoon; Kim, Dong Ik; Kim, Won Tae Physical Review E, Vol. 74, Issue 6 https://doi.org/10.1103/PhysRevE.74.061605	journal	December 2006
Phase-field model for isothermal phase transitions in binary alloys Wheeler, A. A.; Boettinger, W. J.; McFadden, G. B. Physical Review A, Vol. 45, Issue 10 https://doi.org/10.1103/PhysRevA.45.7424	journal	May 1992
Surface and grain-boundary energies in yttria-stabilized zirconia (YSZ-8 mol%) Tsoga, A.; Nikolopoulos, P. Journal of Materials Science, Vol. 31, Issue 20 https://doi.org/10.1007/BF01159310	journal	January 1996
The equilibrium crystal shape of nickel Meltzman, Hila; Chatain, Dominique; Avizemer, Dan Acta Materialia, Vol. 59, Issue 9 https://doi.org/10.1016/j.actamat.2011.02.021	journal	May 2011
Grain boundary width, energy and self-diffusion in nickel: Effect of material purity Prokoshkina, D.; Esin, V. A.; Wilde, G. Acta Materialia, Vol. 61, Issue 14 https://doi.org/10.1016/j.actamat.2013.05.010	journal	August 2013
Ni–YSZ(111) solid–solid interfacial energy Nahor, Hadar; Meltzman, Hila; Kaplan, Wayne D. Journal of Materials Science, Vol. 49, Issue 11 https://doi.org/10.1007/s10853-013-7960-y	journal	December 2013
Cation inter-diffusion between LaMnO3 and LaCoO3 materials Palcut, Marián; Knibbe, Ruth; Wiik, Kjell Solid State Ionics, Vol. 202, Issue 1 https://doi.org/10.1016/j.ssi.2011.09.003	journal	November 2011
Sintering and grain growth kinetics in La0.85Sr0.15MnO3–Ce0.9Gd0.1O1.95 (LSM–CGO) porous composite Ni, De Wei; Andersen, Kjeld Bøhm; Esposito, Vincenzo Journal of the European Ceramic Society, Vol. 34, Issue 15 https://doi.org/10.1016/j.jeurceramsoc.2014.04.044	journal	December 2014
Grain growth phenomena in nickel Randle, Valerie; Horton, David Scripta Metallurgica et Materialia, Vol. 31, Issue 7 https://doi.org/10.1016/0956-716X(94)90498-7	journal	October 1994
Electrical conductivity of single crystal and polycrystalline yttria-stabilized zirconia Badwal, S. P. S. Journal of Materials Science, Vol. 19, Issue 6 https://doi.org/10.1007/BF00550246	journal	June 1984
Ionic conduction in nanocrystalline materials Tuller, H. Solid State Ionics, Vol. 131, Issue 1-2 https://doi.org/10.1016/S0167-2738(00)00629-9	journal	June 2000
Towards the 3D modeling of the effective conductivity of solid oxide fuel cell electrodes – II. Computational parameters Rhazaoui, K.; Cai, Q.; Adjiman, C. S. Chemical Engineering Science, Vol. 116 https://doi.org/10.1016/j.ces.2014.05.045	journal	September 2014
Low-temperature sintering of lanthanum strontium manganite-based contact pastes for SOFCs McCarthy, B. P.; Pederson, L. R.; Chou, Y. S. Journal of Power Sources, Vol. 180, Issue 1 https://doi.org/10.1016/j.jpowsour.2008.01.097	journal	May 2008
Computer simulation of the domain dynamics of a quenched system with a large number of nonconserved order parameters: The grain-growth kinetics Chen, Long-Qing; Yang, Wei Physical Review B, Vol. 50, Issue 21 https://doi.org/10.1103/PhysRevB.50.15752	journal	December 1994
Phase-field simulation of 2-D Ostwald ripening in the high volume fraction regime Fan, Danan; Chen, S. P.; Chen, Long-Qing Acta Materialia, Vol. 50, Issue 8 https://doi.org/10.1016/S1359-6454(01)00393-7	journal	May 2002
Diffusion-controlled grain growth in two-phase solids Fan, Danan; Chen, Long-Qing Acta Materialia, Vol. 45, Issue 8 https://doi.org/10.1016/S1359-6454(97)00022-0	journal	August 1997
Towards the 3D Modelling of the Effective Conductivity of Solid Oxide Fuel Cell Electrodes – Validation against experimental measurements and prediction of electrochemical performance Rhazaoui, K.; Cai, Q.; Kishimoto, M. Electrochimica Acta, Vol. 168 https://doi.org/10.1016/j.electacta.2015.04.005	journal	June 2015
Reconstruction of solid oxide fuel cell electrode microstructure and analysis of its effective conductivity Zheng, Keqing; Ni, Meng Science Bulletin, Vol. 61, Issue 1 https://doi.org/10.1007/s11434-015-0946-1	journal	January 2016
Resolving the Three-Dimensional Microstructure of Polymer Electrolyte Fuel Cell Electrodes using Nanometer-Scale X-ray Computed Tomography Epting, William K.; Gelb, Jeff; Litster, Shawn Advanced Functional Materials, Vol. 22, Issue 3 https://doi.org/10.1002/adfm.201101525	journal	November 2011
Effect of Ni content on the morphological evolution of Ni-YSZ solid oxide fuel cell electrodes Chen-Wiegart, Yu-chen Karen; Kennouche, David; Scott Cronin, J. Applied Physics Letters, Vol. 108, Issue 8 https://doi.org/10.1063/1.4942459	journal	February 2016
Impact of pore microstructure evolution on polarization resistance of Ni-Yttria-stabilized zirconia fuel cell anodes Cronin, J. Scott; Wilson, James R.; Barnett, Scott A. Journal of Power Sources, Vol. 196, Issue 5 https://doi.org/10.1016/j.jpowsour.2010.10.084	journal	March 2011
Electrical conductivity of Ni–YSZ composites: Degradation due to Ni particle growth Pihlatie, M. H.; Kaiser, A.; Mogensen, M. Solid State Ionics, Vol. 189, Issue 1 https://doi.org/10.1016/j.ssi.2011.02.001	journal	May 2011
The influence of constrictivity on the effective transport properties of porous layers in electrolysis and fuel cells Holzer, L.; Wiedenmann, D.; Münch, B. Journal of Materials Science, Vol. 48, Issue 7 https://doi.org/10.1007/s10853-012-6968-z	journal	October 2012
Effect of grain boundary width on grain growth in a diffuse-interface field model Fan, Danan; Chen, Long-Qing; Chen, S. P. Materials Science and Engineering: A, Vol. 238, Issue 1 https://doi.org/10.1016/S0921-5093(97)00437-1	journal	October 1997
Phase-Field Simulation of Solidification Boettinger, W. J.; Warren, J. A.; Beckermann, C. Annual Review of Materials Research, Vol. 32, Issue 1 https://doi.org/10.1146/annurev.matsci.32.101901.155803	journal	August 2002

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