Molecular dynamics simulation of the crystallization of liquid GaAs nanoparticles

Abstract

The GaAs nanoparticles crystallization process was simulated with the molecular dynamics package large-scale atomic/molecular massively parallel simulator (LAMMPS). The results show that due to the surface effect, GaAs nanoparticles have a low melting temperature and poor order, and that their atomic thermal vibration at high temperatures is more severe than that of GaAs crystals. The crystallization process of GaAs nanoparticles begins at 970 K and generally completes at 920 K. Atoms with coordination number 3 or 4 form honeycomb-like defective (111) faces of zinc-blende structure on the surface; and atoms with a higher coordination number form two-dimensional dense structures at the subsurface.