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Effect of Xe bubble size and pressure on the thermal conductivity of UO2—A molecular dynamics study

Published online by Cambridge University Press:  11 April 2019

Weiming Chen ,
Michael W.D. Cooper ,
Ziqi Xiao ,
David A. Andersson  and
Xian-Ming Bai
Weiming Chen
Affiliation:
Department of Materials Science and Engineering, Virginia Polytechnic Institute and State University, Blacksburg, Virginia 24061, USA
Michael W.D. Cooper
Affiliation:
Materials Science and Technology Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, USA
Ziqi Xiao
Affiliation:
Department of Materials Science and Engineering, Virginia Polytechnic Institute and State University, Blacksburg, Virginia 24061, USA
David A. Andersson
Affiliation:
Materials Science and Technology Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, USA
Xian-Ming Bai*
Affiliation:
Department of Materials Science and Engineering, Virginia Polytechnic Institute and State University, Blacksburg, Virginia 24061, USA; and Fuel Modeling and Simulation Department, Idaho National Laboratory, Idaho Falls, Idaho 83415, USA
*
a)Address all correspondence to this author. e-mail: [email protected]
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Abstract

Thermal conductivity of uranium dioxide (UO2) is an important nuclear fuel performance property. Radiation- and fission-induced defects and microstructures, such as xenon (Xe) gas bubbles, can degrade the thermal conductivity of UO2 significantly. Here, molecular dynamics simulations are conducted to study the effect of Xe bubble size and pressure on the thermal conductivity of UO2. At a given porosity, thermal conductivity increases with Xe cluster size, then reaches a nearly saturated value at a cluster radius of 0.6 nm, demonstrating that dispersed Xe atoms result in a lower thermal conductivity than clustering them into bubbles. In comparison with empty voids of the same size, Xe-filled bubbles lead to a lower thermal conductivity when the number ratio of Xe atoms to uranium vacancies (Xe:VU ratio) in bubbles is high. Detailed atomic-level analysis shows that the pressure-induced distortion of atoms at bubble surface causes additional phonon scattering and thus further reduces the thermal conductivity.

Keywords

thermal conductivitysimulationdefects
Type
Invited Paper
Information
Journal of Materials Research , Volume 34 , Issue 13: Focus Issue: Intrinsic and Extrinsic Size Effects in Materials , 15 July 2019 , pp. 2295 - 2305
Copyright
Copyright © Materials Research Society 2019 

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