A fractal structural feature related to dynamic crossover in metallic glass-forming liquids

W Chu and JH Yu and NN Ren and Z Wang and LN Hu, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 4151-4160 (2023).

DOI: 10.1039/d2cp04840j

The dynamic crossover in supercooled liquids initially predicted by model coupling theory has been widely accepted, but its underlying structural origin is still an open issue for glass-forming liquids. By molecular dynamics simulations of binary CuZr liquids, the present work verifies that high pressure could enhance this crossover, facilitating the studies on the structural features at the crossover temperature T-c. We discover that the topological connectivity of icosahedral clusters is responsible for this dynamic crossover, rather than all clusters. T-c is the temperature at which the connectivity degree between these clusters reaches a maximum and the dynamic heterogeneity begins to keep stable. Below T-c, the fractal topological structures appear in the medium-range order scale. The icosahedral clusters with a certain connectivity pattern can be regarded as a fractal structural unit. By employing the established fractal analysis method, the fractal dimension D of the icosahedral network is calculated. Our results indicate that the D value increases monotonically with increasing pressure and the fractal behavior of the icosahedral network is an inherent feature of metallic glasses. We also find similar fractal behavior in clusters with high local five-fold symmetry. Our findings shed light on the origin of a dynamic crossover in the deep supercooled region of metallic glasses and also demonstrate the important role of icosahedral clusters in uncovering the fractal behavior of metallic glass.

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