Investigation of Medium Range Order Defects in CuxZr100-x (x = 50, 56, 60, 64) Metallic Glasses Using Reverse Monte Carlo Modeling

The identification of glassy defects in amorphous materials is a long-standing but imperative problem which hinders our deep understanding the structural origin mechanical behavior metallic glasses (MGs). Here, combination experiments and numerical simulations were used to reconstruct atomic packing MGs. Using integration synchrotron X-ray diffraction (XRD) datasets, ab initio molecular dynamics simulations, as well reverse Monte Carlo simulation, we determined three-dimensional positions series binary MGs CuxZr100-x (x = 50, 56, 60, 64). Then uncovered connection short-range clusters nature medium range order (MRO). It turns out that full icosahedral tend connect each other forming back bones, with dimensions positively correlated Cu content. By quantifying discontinuity networks, identified MRO found be highly influenced by macroscopic chemical contents. density growing decrease These results suggest reason for stable kinetic properties good glass ability Cu64Zr36 system, rich <0,0,12,0> lack defects.