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Title: Molecular dynamics simulations of grain boundary thermal resistance in UO2

By means of molecular dynamics (MD) simulations, we have calculated Kaptiza resistance of UO2 with or without radiation damage. For coincident site lattice boundaries of different configurations, the boundary thermal resistance of unirradiated UO2 can be well described by a parameter-reduced formula by using boundary energies as variables. We extended the study to defect-loaded UO2 by introducing damage cascades in close vicinity to the boundaries. Following cascade annealing and defect migrations towards grain boundaries, the boundary energy increases and so does Kaptiza resistance. The correlations between these two still follow the same formula extracted from the unirradiated UO2. The finding will benefit multi-scale modeling of UO2 thermal properties under extreme radiation conditions by combining effects from boundary configurations and damage levels.
Authors:
; ; ;
Publication Date:
OSTI Identifier:
1148991
Report Number(s):
INL/JOU-14-31432
Journal ID: ISSN 0022-3115
DOE Contract Number:
DE-AC07-05ID14517
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Nuclear Materials; Journal Volume: 452; Journal Issue: 1 - 3
Publisher:
Elsevier
Research Org:
Idaho National Laboratory (INL)
Sponsoring Org:
DOE - NE
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; 11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS grain boundary; thermal resistance; UO2