Molecular dynamics simulation of the thermodynamic and transport properties of the molten salt fast reactor fuel LiF-ThE4

被引:57
作者
Dewan, Leslie C. [1 ]
Simon, Christian [2 ]
Madden, Paul A. [3 ]
Hobbs, Linn W. [1 ]
Salanne, Mathieu [2 ]
机构
[1] MIT, Dept Nucl Sci & Engn, Cambridge, MA 02139 USA
[2] Univ Paris 06, CNRS, ESPCI, UMR 7195,PECSA, F-75005 Paris, France
[3] Univ Oxford, Dept Mat, Oxford OX1 3PH, England
关键词
1ST-PRINCIPLES DESCRIPTION; LIQUID BEF2; LANTHANIDES; REDUCTION; VISCOSITY; MIXTURES; LIF;
D O I
10.1016/j.jnucmat.2012.12.006
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
The local structure and transport properties of molten LiF-ThF4 at the eutectic composition have been studied at a range of temperatures, using molecular dynamics simulations that incorporate dipole polarization effects. This polarizable interaction potential was parameterized from first-principles calculations. We have calculated the density, self-diffusion.coefficients, electrical conductivity, viscosity, and heat capacity at a range of temperatures from 850 K to 1273 K. We have also examined the changes in coordination number as a function of temperature. The simulation results were in good agreement with available experimental data, indicating that such simulations can fulfill a valuable role in augmenting existing experimental work. (C) 2012 Elsevier B.V. All rights reserved.
引用
收藏
页码:322 / 327
页数:6
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