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Mapping thermal resistance around vacancy defects in graphite

  • Laura de Sousa Oliveira (a1) and P. Alex Greaney (a1)


High purity bulk graphite is applicable in many capacities in the nuclear industry. The thermal conductivity of graphite has been found to vary as a function of how its morphology changes on the nanoscale, and the type and number of defects present. We compute thermal conductivities at the nanolevel using large scale classical molecular dynamics simulations and by employing the Green-Kubo method in a set of in silico experiments geared towards understanding the impact of defects in the thermal conductivity of graphite. We present the results obtained for systems with 1– 3 vacancies, and compile a summary of some of the methods applied and difficulties encountered.



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