High-precision molecular dynamics simulation of UO(2)-PuO(2): Pair potentials comparison in UO(2) / Potashnikov S. I.,Boyarchenkov A. S.,Nekrasov K. A.,Kupryazhkin A. Ya. // JOURNAL OF NUCLEAR MATERIALS. - 2011. - V. 419, l. 1-3. - P. 217-225.

ISSN/EISSN:

0022-3115 / нет данных

Type:

Article

Abstract:

Our series of articles is devoted to high-precision molecular dynamics simulation of mixed actinide-oxide (MOX) fuel in the approximation of rigid ions and pair interactions (RIPI) using high-performance graphics processors (CPU). In this first article ten most recent and widely used interatomic sets of pair potentials (SPP) are assessed by reproduction of solid phase properties of uranium dioxide (UO(2)) - temperature dependences of the lattice constant, bulk modulus, enthalpy and heat capacity. Measurements were performed with 1 K accuracy in a wide temperature range from 300 K up to melting points. The best results are demonstrated by two recent SPPs MOX-07 and Yakub-09, which both had been fitted to the recommended thermal expansion in the range of temperatures 300-3100 K. They reproduce the experimental data better than the widely used SPPs Basak-03 and Morelon-03 at temperatures above 2500 K. (C) 2011 Elsevier B.V. All rights reserved.

Author keywords:

URANIUM-DIOXIDE; INTERATOMIC POTENTIALS; THERMAL-PROPERTIES; DEFECTS; ELECTRONEGATIVITY; EQUILIBRIUM; OXYGEN; POINT; PUO2

DOI:

10.1016/j.jnucmat.2011.08.033

Web of Science ID:

ISI:000298936600027

Соавторы в МНС:

Другие поля

Поле	Значение
Month	DEC
Publisher	ELSEVIER SCIENCE BV
Address	PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS
Language	English
Keywords-Plus	URANIUM-DIOXIDE; INTERATOMIC POTENTIALS; THERMAL-PROPERTIES; DEFECTS; ELECTRONEGATIVITY; EQUILIBRIUM; OXYGEN; POINT; PUO2
Research-Areas	Materials Science; Nuclear Science \& Technology
Web-of-Science-Categories	Materials Science, Multidisciplinary; Nuclear Science \& Technology
Author-Email	potashnikov@gmail.com boyarchenkov@gmail.com kirillnkr@mail.ru kupr@dpt.ustu.ru
ORCID-Numbers	Boyarchenkov, Anton/0000-0002-4083-9201
Number-of-Cited-References	33
Usage-Count-Last-180-days	4
Usage-Count-Since-2013	61
Journal-ISO	J. Nucl. Mater.
Doc-Delivery-Number	874DW