Ab-initio molecular dynamics study of lanthanides in liquid sodium

被引：11

作者：

Li, Xiang ^{[1
]}

Samin, Adib ^{[1
]}

Zhang, Jinsuo ^{[1
]}

Unal, C. ^{[2
]}

Mariani, R. D. ^{[3
]}

机构：

[1] Ohio State Univ, Dept Mech & Aerosp Engn, Nucl Engn Program, 201 W 19th Ave, Columbus, OH 43210 USA

[2] Los Alamos Natl Lab, POB 1663, Los Alamos, NM 87545 USA

[3] Idaho Natl Lab, Mat & Fuels Complex, Idaho Falls, ID 83415 USA

来源：

JOURNAL OF NUCLEAR MATERIALS | 2017年 / 484卷

关键词：

Ab-initio molecular dynamics; Atomic structure; Electronic density of states; Diffusion coefficient; TOTAL-ENERGY CALCULATIONS; WAVE BASIS-SET; DIFFUSION COUPLES; METALS; SOLIDIFICATION; SEGREGATION; MODEL;

D O I：

10.1016/j.jnucmat.2016.11.028

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

To mitigate the fuel cladding chemical interaction (FCCI) phenoniena in liquid sodium cooled fast reactors, a fundamental understanding of the lanthanide (Ln) transport through liquid Na-Cs filled pores in U-Zr fuel is necessary. In this study, we investigate three abundant Ln fission products diffusion coefficients in liquid Na at multiple temperatures. By utilization of Ab-initio Molecular Dynamics, the Ln diffusivities are found to be in the magnitude order of liquid diffusion (10(-5) cm(2)/s) and the temperature dependence of the diffusivity for different lanthanides in liquid sodium was explored. It is also observed that dilute concentration of Pr and Nd led to a significant change in Na diffusivity. The structural and electronic properties of Na-Ln metallic systems have been investigated. The total coordination number shows dependence on both the temperature and the composition. (C) 2016 Elsevier B.V. All rights reserved.

引用

页码：98 / 102

页数：5

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