Semi-ab initio interionic potential for gadolinia-doped ceria

Solid State Ionics

Volumn 187, Issue 1, 2011, Pages 8-18

  Cui, Zhiwei ^a   Sun, Yi ^a   Chen, Yunjun ^a   Qu, Jianmin ^b  

^a HARBIN INSTITUTE OF TECHNOLOGY   (China)

^b Northwestern University   (United States)

Author keywords

Gadolinia doped ceria; Lattice inversion; Molecular dynamics simulation; Quantum chemical calculations

Indexed keywords

AB INITIO; EXPERIMENTAL DATA; FUNCTIONAL FORMS; GADOLINIA DOPED CERIA; INTER-IONIC PAIR POTENTIALS; INTERIONIC POTENTIAL; INTERIONIC SEPARATION; IONIC SOLIDS; LATTICE INVERSION; MEAN-SQUARE DISPLACEMENT; MOLECULAR DYNAMICS SIMULATIONS; NEW FORMS; PAIR CORRELATION FUNCTIONS; QUANTUM-CHEMICAL CALCULATION; QUANTUM-CHEMICAL CALCULATIONS; SIMULATION RESULT; STATIC PROPERTIES; TEMPERATURE DEPENDENCE;

CALCULATIONS; CERIUM; CERIUM COMPOUNDS; GADOLINIUM; LATTICE CONSTANTS; MOLECULAR MECHANICS; QUANTUM CHEMISTRY;

MOLECULAR DYNAMICS;

EID: 79953734626     PISSN: 01672738     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.ssi.2011.02.008     Document Type: Article

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