Molecular dynamics simulations of oxygen diffusion in GdBaCo2O5.5

被引：45

作者：

Hermet, J. ^{[1
]}

Geneste, G. ^{[2
]}

Dezanneau, G. ^{[1
]}

机构：

[1] Ecole Cent Paris, UMR 8580, CNRS, Lab Struct Proprietes & Modelisat Solides, F-92295 Chatenay Malabry, France

[2] DIF, DAM, CEA, F-91297 Arpajon, France

来源：

APPLIED PHYSICS LETTERS | 2010年 / 97卷 / 17期

关键词：

SOLID OXIDE FUEL; ELECTROCHEMICAL PERFORMANCE; LAYERED PEROVSKITE; MECHANISMS; CATHODES; CELLS;

D O I：

10.1063/1.3504250

中图分类号：

O59 [应用物理学];

学科分类号：

摘要：

The mechanisms of oxygen diffusion in GdBaCo2O5.5 compound are investigated by molecular dynamics simulations. The results confirm that diffusion is mainly bidimensional with oxygen moving in the (a,b) plane while diffusion along the c axis is much more difficult. Between 1000 and 1600 K, the activation energy for diffusion is about 0.6 eV, close to experimental values. Going deeper inside the oxygen diffusion mechanism, we see that this diffusion occurs mainly in the cobalt planes while most of the oxygen vacancies are kept in the Gd planes. Analysis of oxygen motions show that Gd planes can be seen as source-sink for the oxygen vacancies rather than as fast pathways. (C) 2010 American Institute of Physics. [doi: 10.1063/1.3504250]

引用

页数：3

共 16 条

[1]

Busker G, 1999, J AM CERAM SOC, V82, P1553, DOI 10.1111/j.1151-2916.1999.tb01954.x

[2] Chemical diffusivity and ionic conductivity of GdBaCo2O5+δ [J].

Choi, M. -B. ;

Jeon, S. -Y. ;

Lee, J. -S. ;

Hwang, H. -J. ;

Song, S. -J. .

JOURNAL OF POWER SOURCES, 2010, 195 (04) :1059-1064

[3] Oxide ion diffusion in perovskite-structured Ba1-xSrxCo1-yFeyO2.5:: A molecular dynamics study [J].

Fisher, C. A. J. ;

Yoshiya, M. ;

Iwamoto, Y. ;

Ishii, J. ;

Asanuma, M. ;

Yabuta, K. .

SOLID STATE IONICS, 2007, 177 (39-40) :3425-3431

[4] Solid oxide fuel cell cathodes: Polarization mechanisms and modeling of the electrochemical performance [J].

Fleig, J .

ANNUAL REVIEW OF MATERIALS RESEARCH, 2003, 33 :361-382

[5] The General Utility Lattice Program (GULP) [J].

Gale, JD ;

Rohl, AL .

MOLECULAR SIMULATION, 2003, 29 (05) :291-341

[6] Structural and magnetic studies of ordered oxygen-deficient perovskites LnBaCo2O5+δ, closely related to the "112" structure [J].

Maignan, A ;

Martin, C ;

Pelloquin, D ;

Nguyen, N ;

Raveau, B .

JOURNAL OF SOLID STATE CHEMISTRY, 1999, 142 (02) :247-260

[7] Defect cluster formation in M2O3-doped CeO2 [J].

Minervini, L ;

Zacate, MO ;

Grimes, RW .

SOLID STATE IONICS, 1999, 116 (3-4) :339-349

[8] Oxygen diffusion in Sr0.75Y0.25CoO2.625: A molecular dynamics study [J].

Rupasov, D. ;

Chroneos, A. ;

Parfitt, D. ;

Kilner, J. A. ;

Grimes, R. W. ;

Istomin, S. Ya. ;

Antipov, E. V. .

PHYSICAL REVIEW B, 2009, 79 (17)

[9] DL_POLY_2.0: A general-purpose parallel molecular dynamics simulation package [J].

Smith, W ;

Forester, TR .

JOURNAL OF MOLECULAR GRAPHICS, 1996, 14 (03) :136-141

[10] DL_POLY-applications to molecular simulation II [J].

Smith, W. .

MOLECULAR SIMULATION, 2006, 32 (12-13) :933-933

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