Medium-range Orders in Amorphous Alloys and Their Role on the Plasticity: A Molecular Dynamics Viewpoint Study

The local structural states of amorphous alloys have been depicted previously via short-range orders (SROs). However, the concept of SROs alone is inadequate and sometimes insufficient to explain the structure-property relation of the amorphous alloys. In this study, we propose new types of medium-range building structures that affect the mechanical properties, plasticity in particular. Using a combination of molecular dynamics simulations and the Voronoi tessellation method, we demonstrate a three-dimensional configuration of icosahedral medium-range orders (I-MROs) and elucidate how these icosahedral orders evolve by the application of shear deformation. It was observed that the structural stability of the icosahedral orders relies largely on how they are linked via percolation and this linking is explained in detail.