Multiple grains in nanocrystals: Effect of initial shape and size on transformed structures under pressure

Pressure-induced structural transformations in spherical and faceted gallium arsenide nanocrystals of various shapes and sizes are investigated with a parallel molecular-dynamics approach. The results show that the pressure for zinc blende to rocksalt structural transformation depends on the nanocrystal size, and all nanocrystals undergo nonuniform deformation during the transformation. Spherical nanocrystals above a critical diameter greater than or equal to44 Angstrom transform with grain boundaries. Faceted nanocrystals of comparable size have grain boundaries in 60% of the cases, whereas the other 40% are free of grain boundaries. The structure of transformed nanocrystals shows that domain orientation and strain relative to the initial zinc blende lattice are not equivalent. These observations may have implications in interpreting the experimental x-ray line shapes from transformed nanocrystals.