Thermal rectification in partially hydrogenated graphene with grain boundary, a non-equilibrium molecular dynamics study
M Shavikloo and S Kimiagar, COMPUTATIONAL MATERIALS SCIENCE, 139, 330-334 (2017).
In the present study, we have tried to investigate thermal conductivity and thermal rectification in the partially hydrogenated graphene sheet with grain boundary through non-equilibrium molecular dynamics simulation method. To this end, the 3-body Tersoff and the Adaptive Intermolecular Reactive Empirical Bond Order (AIREBO) potential were employed. The results revealed that the grain boundary plays an important role in phonon scattering, which flows to the other side of grain boundary. It was observed that temperature drops significantly across a grain boundary that leads to the thermal resistance. It has been also proved that thermal rectification depends on the temperature difference between two ends of the system. Also in such a system, a tuning factor for the tuning of the thermal rectification has been introduced by randomly removing hydrogen atoms of the partially hydrogenated graphene sheet with grain boundary. (c) 2017 Elsevier B.V. All rights reserved.
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