Molecular dynamics simulation of UO2 nanocrystals melting under isolated and periodic boundary conditions / Boyarchenkov A. S.,Potashnikov S. I.,Nekrasov K. A.,Kupryazhkin A. Ya // JOURNAL OF NUCLEAR MATERIALS. - 2012. - V. 427, l. 1-3. - P. 311-322.

ISSN/EISSN:

0022-3115 / нет данных

Type:

Article

Abstract:

Melting of uranium dioxide (UO2) nanocrystals has been studied by molecular dynamics (MD) simulation. Ten recent and widely used sets of pair potentials were assessed in the rigid ion approximation. Both isolated (in vacuum) and periodic boundary conditions (PBC) were explored. Using barostat under PBC the pressure dependences of melting point were obtained. These curves intersected zero near -20 GPa, saturated near 25 GPa and increased nonlinearly in between. Using simulation of surface under isolated boundary conditions (IBC) recommended melting temperature and density jump were successfully reproduced. However, the heat of fusion is still underestimated. These melting characteristics were calculated for nanocrystals of cubic shape in the range of 768-49152 particles (volume range of 10-1000 nm(3)). The obtained reciprocal size dependences decreased nonlinearly. Linear and parabolic extrapolations to macroscopic values are considered. The parabolic one is found to be better suited for analysis of the data on temperature and heat of melting. (C) 2012 Elsevier B.V. All rights reserved.

Author keywords:

URANIUM-DIOXIDE; LIQUIDUS TEMPERATURES; THERMAL-PROPERTIES; PRESSURE; POTENTIALS; SYSTEM; EQUILIBRIUM; DEFECTS; SOLIDUS; CURVE

DOI:

10.1016/j.jnucmat.2012.05.023

Web of Science ID:

ISI:000307028500039

Соавторы в МНС:

Другие поля

Поле	Значение
Month	AUG
Publisher	ELSEVIER SCIENCE BV
Address	PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS
Language	English
Keywords-Plus	URANIUM-DIOXIDE; LIQUIDUS TEMPERATURES; THERMAL-PROPERTIES; PRESSURE; POTENTIALS; SYSTEM; EQUILIBRIUM; DEFECTS; SOLIDUS; CURVE
Research-Areas	Materials Science; Nuclear Science \& Technology
Web-of-Science-Categories	Materials Science, Multidisciplinary; Nuclear Science \& Technology
Author-Email	boyarchenkov@gmail.com potashnikov@gmail.com kirillnkr@mail.ru kupr@dpt.ustu.ru
ORCID-Numbers	Boyarchenkov, Anton/0000-0002-4083-9201
Number-of-Cited-References	41
Usage-Count-Last-180-days	5
Usage-Count-Since-2013	54
Journal-ISO	J. Nucl. Mater.
Doc-Delivery-Number	982FO