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Point Defects and Oxygen Diffusion in Fluorite Type Oxides

Domenii publicaţii > Fizica + Tipuri publicaţii > Articol în revistã ştiinţificã

Autori: P. Cristea, M. Stan, and J. C. Ramirez

Editorial: Journal of Optoelectronics and Advanced Materials, 9(6), p.1750, 2007.


We present thermodynamic models of point defects formation in fluorite-type oxides with important technological
applications, such as hypostoichiometric ceria CeO(2-x) and plutonia PuO(2-x). The concentrations of defect species were
calculated at different temperatures and partial pressures of oxygen. To highlight some of the current capabilities of the
approach, a number of example applications, including the calculation of defect configuration entropy, and the calculation of
self and chemical diffusivities of oxygen as a function of nonstoichiometry and temperature are addressed. The results
provided by the modeling are validated against available experimental data on non-stoichiometry and oxygen diffusivity.

Cuvinte cheie: defecte cristaline, difuzie, modelare si simulare, combustibili nucleari // point defects, diffusion, modeling and computation, atomistic and continuum models, nuclear fuels