The atomic dynamics of fracture (Q5953057)

Using the computational molecular dynamics, the author performs an atomistic simulation of crack tip formation and deformation, unattainable by experimental measurement or unpredictable by continuum elasticity theory. The number of atoms may reach \(10^9\). For two-dimensional solids, tensile tests emphasize transition from smooth to rough motion, which has not to do with imperfections or material particularity, but is an instability at one-third Rayleigh wave speed. After the onset of disolocations appears. In the case of shear loading, the behaviour in subsonic motion is similar. However, in transonic motion the radiation-free speed equals the square root of two times the transverse sound speed. Tests concern two joined harmonic crystals. Many snap-shoots show an ``jumping'' process over ``forbidden'' velocity range with apparition of a ``daughter'' crack besides the ``mother'' one. For supersonic three-dimensional motion in a hyperelastic solid, the crack speed is 60\% larger than the longitudinal wave speed. The onset of failure in three-dimensional face-centered-cubic crystals is brittle with crack velocity one-third of Rayleigh waves, and is followed by loop dislocations. The complex picture may be enlarged by quantum mechanics simulation for nuclei interacting with electrons.