Molecular dynamics simulations of lead and lithium in liquid phase

Fraile García, Alberto, Cuesta Lopez, Santiago and Perlado Martín, José Manuel ORCID: https://orcid.org/0000-0001-6907-4153 (2012). Molecular dynamics simulations of lead and lithium in liquid phase. In: "Fifteenth International Conference on Emerging Nuclear Energy Systems", 15/05/2011 - 19/05/2011, San Francisco, EEUU.

Description

Title: Molecular dynamics simulations of lead and lithium in liquid phase
Author/s:
Item Type: Presentation at Congress or Conference (Article)
Event Title: Fifteenth International Conference on Emerging Nuclear Energy Systems
Event Dates: 15/05/2011 - 19/05/2011
Event Location: San Francisco, EEUU
Title of Book: Fusion Science and Technology. Proceedings of the Fifteenth International Conference on Emerging Nuclear Energy Systems
Date: January 2012
Volume: 61
Subjects:
Faculty: E.T.S.I. Industriales (UPM)
Department: Ingeniería Nuclear [hasta 2014]
Creative Commons Licenses: Recognition - No derivative works - Non commercial

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Abstract

Pb17Li is today a reference breeder material in diverse fusion R&D programs worldwide. Extracting dynamic and structural properties of liquid LiPb mixtures via molecular dynamics simulations, represent a crucial step for multiscale modeling efforts in order to understand the suitability of this compound for future Nuclear Fusion technologies. At present a Li-Pb cross potential is not available in the literature. Here we present our first results on the validation of two semi-empirical potentials for Li and Pb in liquid phase. Our results represent the establishment of a solid base as a previous but crucial step to implement a LiPb cross potential. Structural and thermodynamical analyses confirm that the implemented potentials for Li and Pb are realistic to simulate both elements in the liquid phase.

More information

Item ID: 11641
DC Identifier: https://oa.upm.es/11641/
OAI Identifier: oai:oa.upm.es:11641
Official URL: http://www.new.ans.org/pubs/journals/fst/a_13400
Deposited by: Memoria Investigacion
Deposited on: 12 Jul 2012 09:16
Last Modified: 06 Sep 2017 17:22
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