Simulating the amorphization of α-quartz under pressure

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Abstract
Extensive molecular-dynamics simulations have been performed within a classical force-field model for the pressure-induced amorphization of quartz. In agreement with earlier molecular-dynamics studies, we find that a phase transition occurs within the experimental pressure range of the amorphization transformation. However, at variance with previous interpretations, we find that the resulting phase is not amorphous. The correlation functions of the equilibrated structure can be shown to be consistent with those of a crystalline phase. Two transformations to ordered structures occur sequentially during the simulations. The first transformation is likely to be related to the recently discovered transition of quartz to an intermediate crystalline phase before its amorphization. The second transformation, instead, yields a compact octahedrally coordinated Si sublattice. The latter structure may be an artifact of the classical force field.

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