Multi-Scale Study of the Static Structure of Liquid Li70-Bi30 Alloy

Multi-Scale Study of the Static Structure of Liquid Li70-Bi30 Alloy

A multi-scale approach is applied to study the static structure of Li70-Bi30 liquid alloy. In order to describe the interatomic interactions in this non-simple metal, we make a set of three empirical pair potentials fit ab-initio computations of the forces and energy in this system. Large scale...

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Main Authors: Bove L.E., Johnson M.R., Wax J.-F., Mihalkovic M.
Format: Article
Language:English
Published: EDP Sciences 2011-05-01
Series:EPJ Web of Conferences
Online Access:http://dx.doi.org/10.1051/epjconf/20111501002
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spelling doaj-90ef669f0ddd477fb627218ef67354842021-08-02T18:36:17ZengEDP SciencesEPJ Web of Conferences2100-014X2011-05-01150100210.1051/epjconf/20111501002Multi-Scale Study of the Static Structure of Liquid Li70-Bi30 AlloyBove L.E.Johnson M.R.Wax J.-F.Mihalkovic M.A multi-scale approach is applied to study the static structure of Li70-Bi30 liquid alloy. In order to describe the interatomic interactions in this non-simple metal, we make a set of three empirical pair potentials fit ab-initio computations of the forces and energy in this system. Large scale classical simulations are performed using these fitted potentials from which the partial and total structures are computed. These results are validated by comparison with new experimental neutron data. The partial structure clearly indicates heterocoordination, which is consistent with a marked ionic nature of the bonding, in agreement with earlier electrical resistivity measurements. http://dx.doi.org/10.1051/epjconf/20111501002
collection DOAJ
language English
format Article
sources DOAJ
author Bove L.E.
Johnson M.R.
Wax J.-F.
Mihalkovic M.
spellingShingle Bove L.E.
Johnson M.R.
Wax J.-F.
Mihalkovic M.
Multi-Scale Study of the Static Structure of Liquid Li70-Bi30 Alloy
EPJ Web of Conferences
author_facet Bove L.E.
Johnson M.R.
Wax J.-F.
Mihalkovic M.
author_sort Bove L.E.
title Multi-Scale Study of the Static Structure of Liquid Li70-Bi30 Alloy
title_short Multi-Scale Study of the Static Structure of Liquid Li70-Bi30 Alloy
title_full Multi-Scale Study of the Static Structure of Liquid Li70-Bi30 Alloy
title_fullStr Multi-Scale Study of the Static Structure of Liquid Li70-Bi30 Alloy
title_full_unstemmed Multi-Scale Study of the Static Structure of Liquid Li70-Bi30 Alloy
title_sort multi-scale study of the static structure of liquid li70-bi30 alloy
publisher EDP Sciences
series EPJ Web of Conferences
issn 2100-014X
publishDate 2011-05-01
description A multi-scale approach is applied to study the static structure of Li70-Bi30 liquid alloy. In order to describe the interatomic interactions in this non-simple metal, we make a set of three empirical pair potentials fit ab-initio computations of the forces and energy in this system. Large scale classical simulations are performed using these fitted potentials from which the partial and total structures are computed. These results are validated by comparison with new experimental neutron data. The partial structure clearly indicates heterocoordination, which is consistent with a marked ionic nature of the bonding, in agreement with earlier electrical resistivity measurements.
url http://dx.doi.org/10.1051/epjconf/20111501002
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AT johnsonmr multiscalestudyofthestaticstructureofliquidli70bi30alloy
AT waxjf multiscalestudyofthestaticstructureofliquidli70bi30alloy
AT mihalkovicm multiscalestudyofthestaticstructureofliquidli70bi30alloy
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