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Title: Multi-Scale Modeling of Swelling in Accident-Tolerant U 3Si 2 Fuel

Abstract

U 3Si 2 is a promising candidate for use as an accident-tolerant fuel for light water reactors. A multi-scale computational approach was used to calculate swelling in pellet-form U 3Si 2 fuel. Swelling was assumed to be equal to the volume fraction of fission gas bubbles in the fuel, and the evolution of bubble volume fraction was determined from phase-field simulations. To parameterize the phase-field model, density-functional theory and molecular dynamics simulations were performed. To enable molecular dynamics simulations, a new interatomic potential for the U-Si system was developed based on the modified embedded atom method. A new phase-field model based on a grand-potential functional was also developed. The model is applicable to both intergranular and intragranular bubbles. To calculate the volume fraction of bubbles, the microstructure was decomposed into regions consisting of only intragranular or intergranular bubbles based on a truncated octahedral grain structure, and growth of the bubbles in the two regions was simulated separately. The total swelling was then calculated based on a a weighted average of bubble volume fraction in the two regions. Total swelling was of the same order of magnitude, but larger than that predicted by the existing empirical swelling model used in BISONmore » and a rate-theory based model. Limitations of the present approach and suggestions for improvement are presented.« less

Authors:
 [1];  [2];  [1];  [1];  [1];  [3]
  1. Idaho National Lab. (INL), Idaho Falls, ID (United States)
  2. Texas A & M Univ., College Station, TX (United States)
  3. Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
Publication Date:
Research Org.:
Idaho National Lab. (INL), Idaho Falls, ID (United States)
Sponsoring Org.:
USDOE Office of Nuclear Energy (NE)
OSTI Identifier:
1472119
Report Number(s):
INL/EXT-17-43326-Rev000
DOE Contract Number:  
AC07-05ID14517
Resource Type:
Technical Report
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; 11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS; U3Si2; Swelling; Accident-Tolerant Fuel; phase-field; Modified Embedded Atom Method

Citation Formats

Aagesen, Larry, Ahmed, Karim, Beeler, Benjamin, Schwen, Daniel, Zhang, Yongfeng, and Andersson, David. Multi-Scale Modeling of Swelling in Accident-Tolerant U3Si2 Fuel. United States: N. p., 2017. Web. doi:10.2172/1472119.
Aagesen, Larry, Ahmed, Karim, Beeler, Benjamin, Schwen, Daniel, Zhang, Yongfeng, & Andersson, David. Multi-Scale Modeling of Swelling in Accident-Tolerant U3Si2 Fuel. United States. doi:10.2172/1472119.
Aagesen, Larry, Ahmed, Karim, Beeler, Benjamin, Schwen, Daniel, Zhang, Yongfeng, and Andersson, David. Fri . "Multi-Scale Modeling of Swelling in Accident-Tolerant U3Si2 Fuel". United States. doi:10.2172/1472119. https://www.osti.gov/servlets/purl/1472119.
@article{osti_1472119,
title = {Multi-Scale Modeling of Swelling in Accident-Tolerant U3Si2 Fuel},
author = {Aagesen, Larry and Ahmed, Karim and Beeler, Benjamin and Schwen, Daniel and Zhang, Yongfeng and Andersson, David},
abstractNote = {U3Si2 is a promising candidate for use as an accident-tolerant fuel for light water reactors. A multi-scale computational approach was used to calculate swelling in pellet-form U3Si2 fuel. Swelling was assumed to be equal to the volume fraction of fission gas bubbles in the fuel, and the evolution of bubble volume fraction was determined from phase-field simulations. To parameterize the phase-field model, density-functional theory and molecular dynamics simulations were performed. To enable molecular dynamics simulations, a new interatomic potential for the U-Si system was developed based on the modified embedded atom method. A new phase-field model based on a grand-potential functional was also developed. The model is applicable to both intergranular and intragranular bubbles. To calculate the volume fraction of bubbles, the microstructure was decomposed into regions consisting of only intragranular or intergranular bubbles based on a truncated octahedral grain structure, and growth of the bubbles in the two regions was simulated separately. The total swelling was then calculated based on a a weighted average of bubble volume fraction in the two regions. Total swelling was of the same order of magnitude, but larger than that predicted by the existing empirical swelling model used in BISON and a rate-theory based model. Limitations of the present approach and suggestions for improvement are presented.},
doi = {10.2172/1472119},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {9}
}

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