Heat-transport properties of molten fluorides: Determination from first-principles

被引：111

作者：

Salanne, Mathieu ^{[1
,2
]}

Simon, Christian ^{[1
,2
]}

Turq, Pierre ^{[1
,2
]}

Madden, Paul A. ^{[3
]}

机构：

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

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

[3] Univ Edinburgh, Sch Chem, Edinburgh EH9 3JJ, Midlothian, Scotland

来源：

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

关键词：

Molten salt; FLINAK; Fluorozirconate; Molecular dynamics; Heat-transfer properties; Force-fitting; DENSITY-FUNCTIONAL THEORY; MOLECULAR-DYNAMICS; IONIC MATERIALS; SALT REACTOR; LIQUID BEF2; LIF; CONDUCTIVITY; COEFFICIENTS; LANTHANIDE; MULTIPOLES;

D O I：

10.1016/j.jfluchem.2008.07.013

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

The construction of an interaction potential for mixtures of LiF, NaF, KF and ZrF4 on a purely first-principles basis is described. Many-body interactions are included via a polarization term. The predictions of the heat-transfer properties of two mixtures, LiF-NaF-KF (FLiNaK) and NaF-ZrF4, are then compared with experimental values. Values for the densities, thermal expansions. heat capacities and viscosities are compiled into figures of merits in order to compare the suitability of those molten salts to serve as primary or secondary coolants in a nuclear reactor. (C) 2008 Elsevier B.V. All rights reserved.

引用

页码：38 / 44

页数：7

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[11] A transferable representation of the induced multipoles in ionic crystals [J].