Examining the Influence of Interatomic Potentials on Fracture Simulations of Single-Crystal Silicon

Silicon is an essential material in fields such as integrated circuits (IC) and micro-electro-mechanical systems (MEMS), with its importance amplified by advances in semiconductor processing technology. Beyond its progress in theoretical research and micro/nano-scale manufacturing, fracture simulations have unlocked new insights into its complex behavior, especially at atomistic scales. Silicon's response to fracture differs between bulk forms and nanowires, with variations driven by temperature, loading conditions, system size, and more. For example, silicon can fail via slip deformation along the (111) plane or crack propagation perpendicular to the applied load. In the present work, we perform molecular statics simulations for mode-I fracture test on single-crystal silicon using five interatomic potential models: (1) Stillinger-Weber (SW) and modified SW optimized for brittle behavior, (2) Modified Embedded Atom Model (MEAM), (3) Environment-Dependent Interatomic Potential (EDIP), (4) Tersoff, and (5) ReaxFF. These simulations reveal that failure behavior varies significantly with input parameters and potential models. We identify mechanisms driving the differing failure behaviors and attempt to predict failure based on material properties computed with each model.