Short- and medium-range orders in Cu46Zr54 metallic glasses under shock compression

We investigate short- and medium-range orders in Cu46Zr54 metallic glasses, as represented by icosahedra and icosahedron networks, respectively, under shock compression with molecular dynamics simulations. Complementary isothermal compression and isobaric heating simulations reveal that compression below 60 GPa gives rise to increased coordination and thus high-coordination-number Voronoi polyhedra, such as icosahedra; however, pressure-induced collapse or thermal disintegration of icosahedra (and subsequently, icosahedron networks) occurs at pressures above 60 GPa or at melting, accompanied by free volume increase. The evolutions of the short- and medium-range orders upon shock loading are the effects of compression combined with shock-induced melting. The structural changes are partially reversible for weak shocks without melting (below 60 GPa) and irreversible for strong shocks. Crystallization does not occur under isothermal or shock compression at molecular dynamics scales.