Molecular dynamics simulations of grain boundary thermal resistance in UO2 Academic Article

abstract

• 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 toward 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. 2014 Elsevier B.V. All rights reserved.

authors

• Shao, Lin

published proceedings

• JOURNAL OF NUCLEAR MATERIALS

author list (cited authors)

• Chen, T., Chen, D. i., Sencer, B. H., & Shao, L.

citation count

• 27

complete list of authors

• Chen, Tianyi||Chen, Di||Sencer, Bulent H||Shao, Lin

publication date

• September 2014

publisher

• Elsevier  Publisher

published in

• Journal of Nuclear Materials  Journal

Digital Object Identifier (DOI)

• 10.1016/j.jnucmat.2014.05.035

start page

• 364

end page

• 369

volume

• 452

issue

• 1-3

URL

• http%3A%2F%2Fdx.doi.org%2F10.1016%2Fj.jnucmat.2014.05.035