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Physical Properties of GaN Nanotubes as Revealed by Computer Simulation

  • Zhiguo Wang
  • Fei Gao
  • Xiaotao Zu
  • William J. Weber
Part of the Lecture Notes in Nanoscale Science and Technology book series (LNNST, volume 3)

Abstract

Single-crystalline wurtzite GaN nanotubes have been synthesized recently with proposed applications in nanoscale electronics, optoelectronics, and the biochemical sensing field. In this work, molecular dynamics methods with a Stillinger-Weber potential have been used to investigate the melting behavior, thermal conductivity, and mechanical properties of wurtzite-type single-crystalline GaN nanotubes. (1) The simulations show that the melting temperature of the GaN nanotubes increases with the thickness of the nanotubes to a saturation value, which is close to the melting temperature of a bulk GaN. The results reveal that the nanotubes begin to melt at the surface, and then the melting rapidly extends to the interior of the nanotubes as the temperature increases. (2) The thermal conductivity of nanotubes is smaller than that of the bulk GaN single crystal. The thermal conductivity is also found to decrease with temperature and increase with increasing wall thickness of the nanotubes. The change of phonon spectrum and surface inelastic scattering may account for the reduction of thermal conductivity in the nanotubes, while thermal softening and high-frequency phonon interactions at high temperatures may provide an explanation for its decrease with increasing temperature. (3) The simulation results show that at low temperatures, the nanotubes show brittle properties, whereas at high temperatures, they behave as ductile materials. The brittle to ductile transition temperature generally increases with increasing thickness of the nanotubes and strain rate. (4) The simulation temperature, tube length, and strain rate all can affect the buckling behavior of GaN nanotubes. The critical stress decreases with the increase of simulation temperature and tube length. The tube length dependence of buckling is compared with those from the analysis of equivalent continuum structures using Euler buckling theory.

Keywords

Thermal Conductivity Critical Stress Tube Length Melting Behavior Molecular Dynamic Method 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.

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Copyright information

© Springer Science+Business Media, LLC 2008

Authors and Affiliations

  • Zhiguo Wang
    • 1
  • Fei Gao
    • 2
  • Xiaotao Zu
    • 1
  • William J. Weber
    • 2
  1. 1.Department of Applied PhysicsUniversity of Eletronic Science and Technology of ChinaChengduP.R. China
  2. 2.Pacific Northwest National LaboratoryRichlandUSA

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