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abstract: 'Approach-to-equilibrium molecular dynamics simulations have been used to study thermal transport in nanocrystalline graphene sheets. Nanostructured graphene has been created using an iterative process for grain growth from initial seeds with random crystallographic orientations. The resulting cells have been characterized by the grain size distribution based on the radius of gyration, by the number of atoms in each grain and by the number of atoms in the grain boundary. Introduction of nanograins with a radius of gyration of 1 nm has led to a significant reduction in the thermal conductivity to 3% of the value in single crystalline graphene. Analysis of the vibrational density of states has revealed a general reduction of the vibrational intensities and broadening of the peaks when nanograins are introduced which can be attributed to phonon scattering in the boundary layer. The thermal conductivity has been evaluated as a function of the grain size with increasing size up to 14 nm and it has been shown to follow an inverse rational function. The grain size dependent thermal conductivity could be approximated well by a function where transport is described by a connection in series of conducting elements and resistances (at boundaries).'
author:
- 'Konstanze R. Hahn'
- Claudio Melis
- Luciano Colombo
title: 'Thermal transport in nanocrystalline graphene investigated by approach-to-equilibrium molecular dynamics simulations'
---

This work is financially supported by the SNF grant with the project number P2ZHP2\_148667. Simulations have been conducted on the HPC resources of CINECA under the project ISCRA\_THETRASI. We also acknowledge financial support by MIUR under project PRIN 2010-2011 GRAF. CM additionally acknowledges Sardinian Regional Government for financial support (P.O.R. Sardegna ESF 2007-13).

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