A Study on the Correlation of Liquid Kinetic and Thermodynamic Distribution Mapping

The formation process of metallic glasses is complex. How the thermodynamic properties of the liquid affect the kinetic behavior and how the thermodynamically relevant parameters interrelate with the structural evolution during glass formation are still worthy of continued investigation. In this work, employing Cu₅₀Zr₅₀ as the object of study, we found that the distributions of atomic mean square displacements (MSDs) and atomic potential energy can be accurately fitted using an asymmetric double sigmoidal function. In particular, the intensity factor of the fitting curve exhibits a significant transition at a specific temperature (T_A) and is mirrored in the variation of the fitting parameter for atomic potential energy distribution. Furthermore, calculations of the motility of atoms in different energy states show that atoms with high potential energy tend to have smaller displacements and vice versa. Employing Voronoi analysis, we identified that <0, 2, 8, 0> and <0, 3, 6, 1> predominantly dominate in high-energy atoms, while <0, 0, 12, 0> and <0, 1, 10, 6> are more common in low-energy atoms. These findings contribute to a new understanding of the correlation between kinetics and thermodynamics in metallic glass liquids from the perspective of microstructure and spatial distribution.