Pressure can be used as a tool for inducing structural transformations between distinct crystalline and/or amorphous phases. Polymorphic and polyamorphic phenomena can be studied by means of constant-pressure molecular dynamics simulations in both bulk- and nano-materials. In particular semiconductor nano-crystals exhibit, under pressure, a range of interesting size-dependent properties, which needs to be dealt with specific techniques for non-periodic systems. Still constant-pressure molecular dynamics simulations suffer from shortcomings due to the limited accessible time-scale, that result in the need of overpressurizing the system under investigation in order to see the transformation within a reasonable time. To address such problem we use the metadynamics method, that has proven to be very successful in accelerating rare events and in efficiently exploring free energy surfaces of complex polyatomic systems. Results for cadmium selenide and silicon bulk- and nano-crystals will be presented, highlighting in particular the role of shape in structural phase transformations.

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