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

TL;DR

This study models nanoscale deformation in silicon using a novel combination of atomic potentials, successfully replicating complex phase transitions and dislocation activities observed experimentally, which previous potentials could not achieve.

Contribution

The paper introduces an integrated potential approach combining Tersoff and Stillinger-Weber potentials to accurately simulate silicon's complex deformation processes.

Findings

Successfully modeled silicon's phase transitions during deformation

Replicated dislocation generation consistent with experimental observations

Validated the potential merging approach on germanium's phase change

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-I->Si-nd->Si-II->Si-XII'). This leads to the generation of dislocations spreading outwards from the incubation zone. In effect, our simulations parallel each and every one of the structural changes detected experimentally in the deformed material. This includes both the 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. We have sought to additionally validate our method of merging atomic potentials by applying it to germanium, and found it can equally well predict germanium's transformation from a liquid to amorphous state.