PNNL

Abstract

Molecular dynamics simulations with a Stillinger-Weber potential have been used to investigate the melting behavior of wurtzite-type single crystalline GaN nanotubes. The simulations show that the melting temperature of GaN nanotubes is much lower than that of bulk GaN, which may be associated with the large surface-to-volume ratio of the nanotubes. 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 GaN slab. 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. The melting temperature of a single-crystalline GaN nanotube with [100]-oriented lateral facets is higher than that with [110]-oriented lateral facets for the same thickness.