Transport in molten LiF-NaF-ZrF4 mixtures: A combined computational and experimental approach

被引：35

作者：

Salanne, Mathieu ^{[1
,2
]}

Simon, Christian ^{[1
,2
]}

Groult, Henri ^{[1
,2
]}

Lantelme, Frederic ^{[1
,2
]}

Goto, Takuya ^{[3
]}

Barhoun, Abdeslam ^{[4
]}

机构：

[1] Univ Paris 06, UPMC, UMR 7612, LI2C, F-75005 Paris, France

[2] CNRS, UMR 7612, LI2C, F-75005 Paris, France

[3] Kyoto Univ, Grad Sch Energy Sci, Dept Fundamental Energy Sci, Kyoto 6068501, Japan

[4] Univ Abdelmalek Essaadi, Fac Sci, LPCIE, Tetouan 93000, Morocco

来源：

JOURNAL OF FLUORINE CHEMISTRY | 2009年 / 130卷 / 01期

关键词：

Molten salt; Fluorozirconate; Molecular dynamics; Diffusion coefficients; Electrical conductivity; 1ST-PRINCIPLES DESCRIPTION; LOCAL-STRUCTURE; LIQUID BEF2; FLUORIDE; NMR; CONDUCTIVITY; LANTHANIDE; DYNAMICS; LIF;

D O I：

10.1016/j.jfluchem.2008.07.005

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

The transport properties of several LiF-NaF-ZrF4 mixtures have been determined. Our work primarily consisted in the determination of the electrical conductivity from experimental measurements and from computer simulations. A good agreement was observed between both approaches. The simulations are based on the molecular dynamics technique and they employ a polarizable interaction potential, which was parameterized from first-principles calculations only. The diffusion coefficients were also determined from the simulations, which allowed us to understand the mechanisms responsible for the variations of electrical conductivity with temperature and composition of the melt. (C) 2008 Elsevier B.V. All rights reserved.

引用

页码：61 / 66

页数：6

共 24 条

[1] In situ NMR approach of the local structure of molten materials at high temperature [J].