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

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