Evaluation of thermal conductivity and its structural dependence of a single nanodiamond using molecular dynamics simulation

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Abstract

In the present study, we investigated thermal conductivity and its structural dependence of a spherical nanodiamond with 2.5 nm in diameter using molecular dynamics simulation. We briefly discussed the difficulty of computing the thermal conductivity of a free nanoparticle using conventional methods and here we derived it from the non-equilibrium molecular dynamics simulation of a composite system where a nanodiamond is sandwiched between two solid blocks. The structural dependence was examined by applying this method based on a composite system to the 2.5 nm nanodiamonds having different ratios of 3- and 4-coordinate carbons (termed sp2-like and sp3-like carbons, respectively), which were obtained from annealing at different temperatures. The thermal conductivity of the nanodiamond decreased from 28 to 10 W/(m·K) with decreasing ratio of sp3-like carbons until the number of sp2-like bonds exceeded that of sp3-like bonds. When sp2-like bond became richer than sp3-like bond, the thermal conductivity was less sensitive to further increase of the ratio of sp2-like carbons. Based on the consideration of the heat transfer associated with a single C[sbnd]C bond, we interpreted that this structural dependence reflects the heat transfer characteristics of sp3- or sp2-like bond, whichever is more abundant. This interpretation, as well as the methodology, is helpful for understanding thermal conductivity of nanodiamonds and other carbon nanomaterials.

Original languageEnglish
Article number107669
JournalDiamond and Related Materials
Volume102
DOIs
Publication statusPublished - 2020 Feb

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Chemistry(all)
  • Mechanical Engineering
  • Materials Chemistry
  • Electrical and Electronic Engineering

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