Comprehensive structural changes in nanoscale-deformed silicon modelled with an integrated atomic potential

Abstract

In spite of remarkable developments in the field of advanced materials, silicon remains one of the foremost semiconductors of the day. Of enduring relevance to science and technology is silicon's nanomechanical behaviour including phase transformation, amorphization and dislocations generation, particularly in the context of molecular dynamics and materials research. So far, comprehensive modelling of the whole cycle of events in silicon during nanoscale deformation has not been possible, however, due to the limitations inherent in the existing interatomic potentials. This paper examines how well an unconventional combination of two well-known potentials - the Tersoff and Stillinger-Weber - can perform in simulating that complexity. Our model indicates that an irreversible deformation of silicon (Si-I) is set in motion by a transformation to a non-diamond structure (Si-nd), and followed by a subsequent transition to the Si-II and Si-XII phases (Si-1→Si-nd→Si-II→Si-XII). This leads to the generation of dislocations spreading outwards from the incubation zone. In effect, our simulations parallel the structural changes detected experimentally in the deformed material. This includes both the experimentally observed sequence of phase transitions and dislocation activity, which - taken together - neither the Tersoff nor Stillinger-Weber, or indeed any other available Si interatomic potential, is able to achieve in its own right. Notably, the Si-XII phase was not discerned by any of the previous computational models, which points towards the effectiveness of our integrated approach to forecasting novel phenomena discovered by advanced structure examinations. Last not least, our method satisfies the demand for a quick means to construct potentials by opening up the huge library of existing models to new applications in various branches of materials science.