Statistical composition-structure-property correlation and glass-forming ability based on the full icosahedra in Cu-Zr metallic glasses

摘要

Using the large-scale atomic/molecular massively parallel simulator, fraction of the Cu-centered (0,0,12,0) full icosahedra (f_(ico)) is obtained from a statistical analysis over a broad compositional range with high resolution in the Cu-Zr binary system. Weak but significant peaks are observed at certain compositions which coincide with good glass formers. This correlation implies that the change in f_(ico) is a fundamental structural factor in determining the ease of glass formation. In this regard, f_(ico) can be an indicator of glass-forming ability. Our work provides further understanding on the atomic structure of the Cu-Zr system and its effect on glass formation.