Atomic origin of hysteresis during cyclic loading of Si due to bond rearrangements at the crack surfaces

The atomistic origin of fatigue failure in micron-sized silicon devices is not fully understood. Two series of density-functional theory calculations on cubic diamond Si explore the effect of surface bond formation on crack healing in systems which exhibit strong surface reconstruction. Both series introduce a separation between Si(100) layers (i.e., the crack) and allow the ions to relax to their minimum-energy configuration. The initial surface ionic positions are either bulk terminated or 2×1 reconstructed. A plot of the energy versus the introduced separation reveals that once the surfaces reconstruct, the crack is no longer able to return to the equilibrium configuration. Rather, the healed crack interface contains defects which places the flawed energy minimum at a finite strain of 3% and an increased energy of 1.13 J m2 relative to the equilibrium configuration. The irreversible plastic deformation supports the mechanism proposed by Kahn [Science 298 1215 (2002)] that invokes mechanically induced subcritical cracking to explain the delayed onset of failure.