Structural transformations in nanocrystals under pressure were studied by using molecular dynamics simulations and parallel computers. It was found that a transformation from 4-fold to 6-fold coordination nucleated at the nanocrystal surface, and proceeded inwards with increasing pressure. Inequivalent nucleation of the high-pressure phase at various sites led to inhomogeneous deformation of the nanocrystal. This resulted in a transformed nanocrystal having grains of differing orientation, separated by grain boundaries.

Grain Boundaries in Gallium Arsenide Nanocrystals under Pressure: a Parallel Molecular-Dynamics Study. S.Kodiyalam, R.K.Kalia, H.Kikuchi, A.Nakano, F.Shimojo, P.Vashishta: Physical Review Letters, 2001, 86[1], 55-8