skip to main content

SciTech ConnectSciTech Connect

Title: Ab initio molecular dynamics study of the properties of cerium in liquid sodium at 1000 K temperature

For liquid-sodium-cooled fast nuclear reactor systems, it is crucial to understand the behavior of lanthanides and other potential fission products in liquid sodium or other liquid metal solutions such as liquid cesium-sodium. In this study, we focus on lanthanide behavior in liquid sodium. Using ab initio molecular dynamics, we found that the solubility of cerium in liquid sodium at 1000 K was less than 0.78 at. %, and the diffusion coefficient of cerium in liquid sodium was calculated to be 5.57 × 10{sup −9} m{sup 2}/s. Furthermore, it was found that cerium in small amounts may significantly alter the heat capacity of the liquid sodium system. Our results are consistent with the experimental results for similar materials under similar conditions.
Authors:
; ;  [1] ;  [2] ;  [3]
  1. Nuclear Engineering Program, Department of Mechanical and Aerospace Engineering, The Ohio State University, 201 W 19th Avenue, Columbus, Ohio 43210 (United States)
  2. Idaho National Laboratory, Materials and Fuels Complex, Idaho Falls, Idaho 83415 (United States)
  3. Los Alamos National Laboratory, P.O. Box 1663, Los Alamos, New Mexico 87545 (United States)
Publication Date:
OSTI Identifier:
22493069
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Applied Physics; Journal Volume: 118; Journal Issue: 23; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; CERIUM; CESIUM; DIFFUSION; FISSION PRODUCTS; LIQUID METALS; MOLECULAR DYNAMICS METHOD; SODIUM COOLED REACTORS; SOLUBILITY; SPECIFIC HEAT; TEMPERATURE RANGE 0400-1000 K