Molecular dynamics simulations of lead and lithium in liquid phase

Fraile García, Alberto and Cuesta Lopez, Santiago and Perlado Martín, José Manuel (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:
  • Fraile García, Alberto
  • Cuesta Lopez, Santiago
  • Perlado Martín, José Manuel
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: http://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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