Generation of Frenkel defects above the Debye temperature by proliferation of phonons near the Brillouin zone edge

Abstract

A novel, non-radiative mechanism is reported by which Frenkel pairs of vacancies and interstitials are generated in molar concentrations far above thermal equilibrium. This mechanism is demonstrated in molecular dynamics (MD) simulations of an aluminum single crystal with a free surface. They suggest that three conditions must be fulfilled: (i) lattice vibrations near the Brillouin zone edge are being excited, (ii) these vibrations proliferate at a sufficiently high rate, and (iii) the sample temperature is above the Debye temperature (but significantly below the melting point). The simulations employed an EAM potential for Al. We attempt to draw a confluence between our MD simulations and recent experiments on flash sintering of aluminum. The simulation results are also consistent with flash experiments on polycrystals and single crystals of zirconium and titanium oxides where the Debye temperature was discovered to be the lower limit for the onset of the flash.