Structural instability of uniaxially compressed α-quartz

We report a molecular dynamics simulation study of stress–strain response of single crystal α-quartz under uniaxial compression using the interatomic potential of van Beest et al. [Phys. Rev. Lett. 64 (1990) 1955]. The results at 1073 K shows an abrupt onset of large deformation of 14 GPa and subsequent time-dependent evolution of an “amorphous” structure with near-planar character. We regard this to be a lattice instability leading to structural failure, to be distinguished from a similar instability observed under hydrostatic loading which results in a phase change. The simulation results allow us to suggest new interpretations of experimental observations with regard to the formation of thin zones of isotropic (glassy) material along faults and a possible mechanism for planar fracture.