Molecular Dynamics Simulation of Crystalline UF6 Using the Pair Interaction Potentials of the Uranium and Fluorine Particles / Shekunov G. S.,Nekrasov K. A.,Boyarchenkov A. S.,Kupryazhkin A. Ya. // . - 2016. - V. 1767, l. .

ISSN/EISSN:

0094-243X / нет данных

Type:

Proceedings Paper

Abstract:

A model of uranium hexafluoride is suggested that is based on the empirical pair potentials of U-U, F-F, U-F used for both intra-and intermolecular interactions. The potentials for this model are obtained from the lattice parameters and the thermal expansion coefficient of UF6 crystal using the molecular dynamics simulation under the periodic boundary conditions with constant volume and temperature. Within the framework of the model, the thermal expansion and sublimation of crystalline UF6 are investigated. A set of potential parameters is identified that provides satisfactory simulation of both UF6 crystal and the dependence of the UF6 saturated vapor pressure on temperature.

Author keywords:

нет данных

DOI:

10.1063/1.4962613

Web of Science ID:

ISI:000392693900029

Соавторы в МНС:

Другие поля

Поле	Значение
Editor	Rempel, AA and Volkovich, VA
Booktitle	PHYSICS, TECHNOLOGIES AND INNOVATION (PTI-2016)
Series	AIP Conference Proceedings
Note	3rd International Young Researchers Conference - Physics, Technologies and Innovation (PTI), Ekaterinburg, RUSSIA, MAY 16-20, 2016
Organization	Ural Fed Univ, Inst Phys \& Technol
Publisher	AMER INST PHYSICS
Address	2 HUNTINGTON QUADRANGLE, STE 1NO1, MELVILLE, NY 11747-4501 USA
Language	English
Article-Number	020029
ISBN	978-0-7354-1425-9
Research-Areas	Physics
Web-of-Science-Categories	Physics, Applied; Physics, Multidisciplinary
Author-Email	grishechka1997@gmail.com kirillnkr@mail.ru
ORCID-Numbers	Boyarchenkov, Anton/0000-0002-4083-9201
Number-of-Cited-References	12
Usage-Count-Last-180-days	3
Usage-Count-Since-2013	4
Doc-Delivery-Number	BG8SP