Computational Study of Cation Diffusion in Ceria

被引：45

作者：

Beschnitt, Stefan

Zacherle, Tobias

De Souza, Roger A. ^{[1
]}

机构：

[1] Rhein Westfal TH Aachen, Inst Phys Chem, D-52056 Aachen, Germany

来源：

JOURNAL OF PHYSICAL CHEMISTRY C | 2015年 / 119卷 / 49期

关键词：

URANIUM SELF-DIFFUSION; GRAIN-GROWTH; SINGLE-CRYSTALS; CEO2; OXYGEN; MIGRATION; UO2; STABILITY; TRANSPORT; ZIRCONIA;

D O I：

10.1021/acs.jpcc.5b09499

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The migration of cerium ions in the model fluorite-structured oxide CeO2 was studied by means of static lattice simulations. Activation energies of migration were obtained from classical simulations, based on various sets of empirical pair potentials, and from quantum mechanical simulations, employing density-functional-theory calculations. Vacancy, interstitial, and interstitialcy mechanisms were considered. In addition, the influence of adjacent oxygen vacancies on cation-migration energetics was examined. Combining the calculated activation energies with the results of defect-chemical calculations, we conclude that cerium ions migrate by a vacancy mechanism in acceptor-doped CeO2.

引用

页码：27307 / 27315

页数：9

共 68 条

[11] Investigation of cation self-diffusion mechanisms in UO2±x using molecular dynamics [J].

Boyarchenkov, A. S. ;

Potashnikov, S. I. ;

Nekrasov, K. A. ;

Kupryazhkin, A. Ya. .

JOURNAL OF NUCLEAR MATERIALS, 2013, 442 (1-3) :148-161

[12] Tuning LDA+U for electron localization and structure at oxygen vacancies in ceria [J].

Castleton, C. W. M. ;

Kullgren, J. ;

Hermansson, K. .

JOURNAL OF CHEMICAL PHYSICS, 2007, 127 (24)

[13]

CATLOW CRA, 1982, LECT NOTES PHYS, V166, P3

[14] Grain growth in CeO2: Dopant effects, defect mechanism, and solute drag [J].

Chen, PL ;

Chen, IW .

JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 1996, 79 (07) :1793-1800

[15] ROLE OF DEFECT INTERACTION IN BOUNDARY MOBILITY AND CATION DIFFUSIVITY OF CEO2 [J].

CHEN, PL ;

CHEN, IW .

JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 1994, 77 (09) :2289-2297

[16] Lattice diffusion kinetics in Y2O3-stabilized cubic ZrO2 single crystals: A dislocation loop annealing study [J].

Chien, FR ;

Heuer, AH .

PHILOSOPHICAL MAGAZINE A-PHYSICS OF CONDENSED MATTER STRUCTURE DEFECTS AND MECHANICAL PROPERTIES, 1996, 73 (03) :681-697

[17] The use of image analysis for sintering investigations:: The example of CeO2 doped with TiO2 [J].

Coster, A ;

Arnould, X ;

Chermant, JL ;

Chermant, L ;

Chartier, T .

JOURNAL OF THE EUROPEAN CERAMIC SOCIETY, 2005, 25 (15) :3427-3435

[18]

Day P, 1987, SOLID STATE CHEM TEC, P231

[19] THEORY OF THE DIELECTRIC CONSTANTS OF ALKALI HALIDE CRYSTALS [J].

DICK, BG ;

OVERHAUSER, AW .

PHYSICAL REVIEW, 1958, 112 (01) :90-103

[20] DIFFUSIONAL CREEP AND KINETIC DEMIXING IN YTTRIA-STABILIZED ZIRCONIA [J].

DIMOS, D ;

KOHLSTEDT, DL .

JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 1987, 70 (08) :531-536

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