Thermal resistance from irradiation defects in graphite

LD Oliveira and PA Greaney, COMPUTATIONAL MATERIALS SCIENCE, 103, 68-76 (2015).

DOI: 10.1016/j.commatsci.2015.03.001

An atomistic level understanding of how varying types and numbers of irradiation induced defects affect thermal resistance in graphite is vital in designing accident tolerant fuels for next-generation nuclear reactors. To this end we performed equilibrium molecular dynamics simulations and computed the change to thermal conductivity due to a series of clustering and non-clustering point defects using the Green- Kubo method. In addition, we present a comprehensive discussion of several approaches to converge the integral of the heat current autocorrelation function. Our calculations show that more energetically favorable clustering defects exhibit fewer low frequency modes and increase the anisotropic nature of graphite selectively exerting a significant effect on thermal resistance along the c-axis. (C) 2015 Elsevier B.V. All rights reserved.

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