Molecular dynamic simulations and atomic structures of amorphous materials

Abstract

A long-standing issue of using molecular dynamics (MD) to simulate local atomic structures in nonequilibrium metals and alloys is the huge difference in cooling rates used in experimental studies and theoretical calculations. In this study, a unique approach was introduced to correct the fast time steps involved in the MD calculations. This approach has demonstrated various medium-range ordered zones with imperfect ordered packing, which are verified experimentally by high-resolution transmission electron microscopy and its selected simulation imaging of Zr2Ni glass.