eprintid: 11738
rev_number: 23
eprint_status: archive
userid: 1903
dir: disk0/00/01/17/38
datestamp: 2012-10-09 07:43:33
lastmod: 2017-09-07 17:59:37
status_changed: 2012-10-09 07:43:33
type: conference_item
metadata_visibility: show
item_issues_count: 0
creators_name: Fraile García, Alberto
creators_name: Cuesta Lopez, Santiago
creators_name: Perlado Martín, José Manuel
creators_name: Caro, Alfredo
creators_id: josemanuel.perlado@upm.es
title: Li & Pb MD Sinulations
ispublished: pub
subjects: industrial
subjects: quimica
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.
date: 2011
date_type: published
official_url: https://engineering.purdue.edu/ICOPS2011/
full_text_status: public
pres_type: paper
event_title: 38th International Conference on Plasma Science (ICOPS)
event_location: Chicago, EEUU
event_dates: 26/06/2011 - 30/06/2011
event_type: conference
institution: Industriales
department: Ingenieria_Nuclear
refereed: TRUE
book_title: Proceedings of 38th International Conference on Plasma Science (ICOPS)
rights: by-nc-nd
citation:   Fraile García, Alberto and Cuesta Lopez, Santiago and Perlado Martín, José Manuel and Caro, Alfredo  (2011).  Li & Pb MD Sinulations.  In: "38th International Conference on Plasma Science (ICOPS)", 26/06/2011 - 30/06/2011, Chicago, EEUU.    
document_url: https://oa.upm.es/11738/1/INVE_MEM_2011_103029.pdf