Influence of impurity-vacancy disorder on characteristics of gadolinium-dopedceria oxide: Molecular dynamics study / Kovalenko M. A.,Kupryazhkin A. Ya // JOURNAL OF NUCLEAR MATERIALS. - 2013. - V. 440, l. 1-3. - P. 158-168.

ISSN/EISSN:

0022-3115 / нет данных

Type:

Article

Abstract:

By high-speed MD method using CPU the CGO nanocrystals of about 40,000 particles during about 0.1 mu s, 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. (C) 2013 Elsevier B.V. All rights reserved.

Author keywords:

IONIC-CONDUCTIVITY; SUBMICROCRYSTALLINE STRUCTURE; INTERATOMIC POTENTIALS; SOLID ELECTROLYTES; CERIA; DIFFUSION; CERAMICS; HELIUM; UO2; SOLUBILITY

DOI:

10.1016/j.jnucmat.2013.04.059

Web of Science ID:

ISI:000323396600023

Соавторы в МНС:

Другие поля

Поле	Значение
Month	SEP
Publisher	ELSEVIER SCIENCE BV
Address	PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS
Language	English
Keywords-Plus	IONIC-CONDUCTIVITY; SUBMICROCRYSTALLINE STRUCTURE; INTERATOMIC POTENTIALS; SOLID ELECTROLYTES; CERIA; DIFFUSION; CERAMICS; HELIUM; UO2; SOLUBILITY
Research-Areas	Materials Science; Nuclear Science \& Technology
Web-of-Science-Categories	Materials Science, Multidisciplinary; Nuclear Science \& Technology
Author-Email	akm\_max@mail.ru kupr@dpt.ustu.ru
Number-of-Cited-References	28
Usage-Count-Last-180-days	2
Usage-Count-Since-2013	32
Journal-ISO	J. Nucl. Mater.
Doc-Delivery-Number	204UL