Molecular dynamics simulation of UO2 nanocrystals surface / Boyarchenkov A. S.,Potashnikov S. I.,Nekrasov K. A.,Kupryazhkin A. Ya. // JOURNAL OF NUCLEAR MATERIALS. - 2012. - V. 421, l. 1-3. - P. 1-8.

ISSN/EISSN:

0022-3115 / нет данных

Type:

Article

Abstract:

In this article we investigated surface of nanocrystals (NCs) of uranium dioxide (UO2) using molecular dynamics (MD) under isolated (non-periodic) boundary conditions in the approximation of rigid ions and pair potentials (RIPI). It is shown that a cubic shape of NCs is metastable and equilibrium is reached in the process of structural relaxation to the octahedral shape during long simulations of 1000 ns (200 million MD steps), which increase with the size of NC. We measured the size dependences of the lattice parameter and the surface energy density of cubic and octahedral NCs with volumes up to 1000 nm(3) (50000 particles) at temperatures of 2200 K and 2300 K. For the surfaces \{1 0 0\} and (1 1 1) we obtained the energy densities sigma(100) = 1.60 +/- 0.02 J/m(2), sigma(111) = 1.14 +/- 0.03 J/m(2) and surface tension constant gamma(111) = 0.841 +/- 0.008 J/m(2). The resulting ratio of sigma(100)/sigma(111) = 1.41 +/- 0.04 within the error coincides with the experimental value of 1.42 +/- 0.05 measured for microscopic cavities in UO2 monocrystals. (c) 2011 Elsevier B.V. All rights reserved.

Author keywords:

INTERATOMIC POTENTIALS; ENERGY

DOI:

10.1016/j.jnucmat.2011.11.030

Web of Science ID:

ISI:000300924600001

Соавторы в МНС:

Другие поля

Поле	Значение
Month	FEB
Publisher	ELSEVIER SCIENCE BV
Address	PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS
Language	English
Keywords-Plus	INTERATOMIC POTENTIALS; ENERGY
Research-Areas	Materials Science; Nuclear Science \& Technology
Web-of-Science-Categories	Materials Science, Multidisciplinary; Nuclear Science \& Technology
Author-Email	boyarchenkov@gmail.com potashni-kov@gmail.com kirillnkr@mail.ru kupr@dpt.us-tu.ru
ORCID-Numbers	Boyarchenkov, Anton/0000-0002-4083-9201
Funding-Acknowledgement	Ural Federal University {[}2.1.2/20]
Funding-Text	This work was supported by the Ural Federal University, Grant number 2.1.2/20.
Number-of-Cited-References	22
Usage-Count-Last-180-days	3
Usage-Count-Since-2013	58
Journal-ISO	J. Nucl. Mater.
Doc-Delivery-Number	900XG