Investigation of Thermal Conductivity of Functional Materials by Molecular Dynamics

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  • 分子動力学法による機能性材料の熱伝導率解析
  • ブンシ ドウリキガクホウ ニ ヨル キノウセイ ザイリョウ ノ ネツ デンドウリツ カイセキ

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Abstract

We investigated the thermal conductivity of functional materials such as GaN/AIN quantum dots am carbon nanotubes by molecular dynamics simulation. Equilibrium molecular dynamics based on Green Kubo's formula was employed for calculation of thermal conductivity. The results showed that thermal conductivity of GaN/AIN QDs parallel to the wetting layers decreased due to the effect of quantum dots, and increased with the thickness of superlattice period. The dependence of thermal conductivity on tube diameter, tube length and temperature for Single-Walled carbon Nanotubes and on number of multiwalled layers for Multi-Walled Carbon Nanotubes was investigated. The results showed that the thermal conductivity as a cylinder had no dependence on tube diameter of SWCNTs and number of multiwalled layers MWCNTs. The values of thermal conductivity were investigated in the range of 300 to 400 W/mK.

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