Reactive force field simulation of proton diffusion in BaZrO3 using an empirical valence bond approach

Journal of Physics Condensed Matter

Volumn 23, Issue 33, 2011, Pages

  Raiteri, Paolo ^a   Gale, Julian D ^a   Bussi, Giovanni ^b  

^a CURTIN UNIVERSITY   (Australia)

^b SISSA   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

ENERGY SURFACE; EXPERIMENTAL VALUES; HYDROXYL GROUPS; INTERATOMIC POTENTIAL MODELS; LOW CONCENTRATIONS; MOLECULAR DYNAMICS SIMULATIONS; PREFACTORS; PROTON DIFFUSION; QUANTUM MECHANICAL POTENTIAL; REACTIVE FORCE FIELD; RESIDENCE TIME; SOLID OXIDE; VALENCE BOND MODELS; VALENCE-BOND APPROACH;

ACTIVATION ENERGY; BARIUM COMPOUNDS; DOPING (ADDITIVES); FUEL CELLS; HYDROGEN; MOLECULAR DYNAMICS; PROTONS; QUANTUM CHEMISTRY; QUANTUM THEORY; YTTRIUM; YTTRIUM ALLOYS;

DIFFUSION;

BARIUM DERIVATIVE; BARIUM OXIDE; OXIDE; OXYGEN; PROTON; YTTRIUM; ZIRCONIUM; ZIRCONIUM OXIDE;

ARTICLE; CHEMICAL MODEL; CHEMISTRY; COMPUTER SIMULATION; DIFFUSION; THERMODYNAMICS;

BARIUM COMPOUNDS; COMPUTER SIMULATION; DIFFUSION; MODELS, CHEMICAL; OXIDES; OXYGEN; PROTONS; THERMODYNAMICS; YTTRIUM; ZIRCONIUM;

EID: 80051930233     PISSN: 09538984     EISSN: 1361648X     Source Type: Journal    
DOI: 10.1088/0953-8984/23/33/334213     Document Type: Article

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