Effect of interatomic potentials on molecular dynamics simulation results of monocrystalline silicon subjected to nanoindentation

This study investigates the effect of molecular dynamics on the predictions of deformation under nanoindentation when using different types of interatomic potentials. It was found that using the Stillinger-Weber (SW) potential leads to the formation of a significant number of stacking faults and dislocations, that employing the analytical bond-order potential (ABOP) generates only a limited number of dislocations, and that applying the Tersoff potential does not bring about any dislocations. Remarkably, the Tersoff potential accurately captures the high-pressure phase transformation (HPPT) of monocrystalline silicon, whereas the SW potential tends to underestimate the generation of highpressure phases. The study concludes that the use of such interatomic potentials for applications needs to be properly justified in the fundamental investigations on the deformation mechanisms of materials.