Some Considerations on Stress Intensity Factor at Atomic Scale

This work reviews recent molecular statistics (MS) numerical experiments of cracked samples, and discusses the crack-tip region stress field of ideal brittle materials. Continuum-based linear elastic fracture mechanics, indeed, breaks down at extremely small scale, where the discrete nature of atoms is considered. Surprisingly, recent results have shown that the concept of stress intensity factor (SIF) is still valid. In this work, by means of MS simulations on single-edge cracked samples of ideal brittle silicon, it is shown that the stress intensity factor derived from the virial stress may be useful to describe the fracture at extremely small dimensions and to quantify the breakdown of continuum-based linear elastic fracture mechanics. However, it is still debated whether a continuum-based concept such as the “stress” should be applied to a system made of atoms.