Ab-initio molecular dynamics study of lanthanides in liquid sodium

作者：Li Xiang; Samin Adib; Zhang Jinsuo; Unal C; Mariani R D

来源：Journal of Nuclear Materials, 2017, 484: 98-102.

DOI：10.1016/j.jnucmat.2016.11.028

• Ab-initio molecular dynamics
• Atomic structure
• Electronic density of states
• Diffusion coefficient

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.

• 出版日期2017-2