Molecular dynamics investigation of the thermal properties in single-walled boron nitride nanotube

Abstract

The thermal properties of single-walled boron nitride nanotubes (BNNTs) are studied in this paper based on molecular dynamics (MD) simulations. The influence and mechanism of tubular configuration, temperature, length, diameter and chirality on the thermal conductivity of BNNTs are systematically analyzed. The results show that the thermal conductivity decreased with increasing temperatures. The values of thermal conductivity of BNNTs and boron nitride nanoribbons (BNNRs) confirm that the tubular configuration is more conducive to phonon propagation. The thermal conductivity is raised by increasing the length of BNNTs. Moreover, the thermal conductivity changes slightly with further increase of diameter and various chirality. The results share guiding significance for thermal transport characterization of nanoscale thermal conductive component based on boron nitride nanotubes.

Keywords

• boron nitride nanotube
• thermal conductivity
• molecular dynamics
• chirality
• geometric configuration effect