Abstract
AbstractPressure induced structural phase transformation in nanocluster assembled GaAs is studied using parallel molecular dynamics simulations in the isothermal-isobaric ensemble. In this system the spatial stress distribution is found to be inhomogeneous. As a result structural transformation initiates in the high stress regions at the interface between clusters. Structural and dynamical correlations in the nanophase system are characterized by calculating the spatially resolved bond angle and pair distribution functions and phonon density of states and comparing them with those for a single cluster and bulk crystalline and amorphous systems.
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