Please use this identifier to cite or link to this item: http://hdl.handle.net/10995/27173
Title: Influence of impurity-vacancy disorder on characteristics of gadolinium-doped ceria oxide: Molecular dynamics study
Authors: Kovalenko, M. A.
Kupryazhkin, A. Ya.
Issue Date: 2013
Citation: Kovalenko M. A. Influence of impurity-vacancy disorder on characteristics of gadolinium-doped ceria oxide: Molecular dynamics study / M. A. Kovalenko, A. Ya. Kupryazhkin // Journal of Nuclear Materials. — 2013. — Vol. 440. — № 1-3. — P. 158-168.
Abstract: By high-speed MD method using GPU the CGO nanocrystals of about 40,000 particles during about 0.1 μs, in the temperature range (2500-700) K, were simulated. The influence of different dopant distributions on the nanocrystal characteristics, for two potentials sets, was investigated. For a given potentials set Gd distribution does not affect the lattice parameter and the anion diffusion coefficients. Five types of impurity vacancies were defined, by the Gd number in the nearest neighborhood, and temperature dependences were built. The formation energies of vacancies of all types were obtained. Calculated by the MD conductivity activation energy of 0.6 eV acceptable coincides with the experimental 0.7 eV, just as the absolute conductivity values. The supposition that helium in CGO ceramics dissolve in vacancies, surrounded only by cerium ions, was discussed. Analysis of the MD, conductivity measurements and helium defectoscopy shows that up to the melting temperature the vacancies are mainly associated with impurity ions. © 2013 Elsevier B.V. All rights reserved.
Keywords: CONDUCTIVITY ACTIVATION ENERGY
CONDUCTIVITY MEASUREMENTS
DOPANT DISTRIBUTION
FORMATION ENERGIES
GADOLINIUM DOPED CERIA
NEAREST NEIGHBORHOOD
TEMPERATURE DEPENDENCE
TEMPERATURE RANGE
ACTIVATION ENERGY
DIFFUSION
DOPING (ADDITIVES)
HELIUM
IONS
MOLECULAR DYNAMICS
NANOCRYSTALS
VACANCIES
URI: http://hdl.handle.net/10995/27173
SCOPUS ID: 84878252321
WOS ID: WOS:000323396600023
PURE ID: 907935
ISSN: 0022-3115
DOI: 10.1016/j.jnucmat.2013.04.059
Appears in Collections:Научные публикации, проиндексированные в SCOPUS и WoS CC

Files in This Item:
File Description SizeFormat 
scopus-2013-0343_amm.pdfAAM-version3,14 MBAdobe PDFView/Open


Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.