Large-scale molecular dynamics simulations of shock waves in laves crystals and icosahedral quasicrystals

摘要

Quasicrystals and ordinary crystals both possess long-range translational order. But quasicrystals are aperiodic since their symmetry is non-crystallographic. The aim of this project is to study the behavior of shock waves in periodic and aperiodic structures and to compare the results. The expectation is that new types of defects are generated in the aperiodic materials. The materials studied are two models of (AuCl)Li quasicrystals and the C15 Laves phase, a low-order approximant of the quasicrystals. An elastic wave is found in the simulations up to a piston velocity of about u_p < 0.25 c_l. Between 0.5 < u_p/c_l < 0.5 the slope of elastic wave velocity slows down, and a new plastic wave is observed. Extended defect are generated, but no simple two-dimensional walls. The defect bands have finite width and a disordered structure. If the crystal is quenched a polycrystalline phase is obtained. For the quasicrystal the transformation is more complex since ring processes occur in the elastic regime already. Starting at about u_p < 0.5 c_l a single plastic shock wave is observed. In this range all structures are destroyed completely.