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In amorphous alloys, the atomic arrangement exhibits short-range order while lacking long-range order. Despite this absence of long-range order, the local atomic arrangements and interactions can still significantly influence the movement of atoms.The microstructural features and structural evolution mechanisms of amorphous materials are key areas of research, and the dynamics of amorphous alloys can provide insights into their formation processes and structural evolution. The cage effect refers to the phenomenon where atoms are trapped by their surrounding atoms, making it difficult for them to migrate or diffuse freely. This leads to slower diffusion rates and higher viscosities in these materials. Atomic concentration is one of the crucial factors that influence the structure and properties of amorphous materials. Changes in concentration can significantly alter the material’s structure. Adjusting the atomic concentration can lead to differences in the diffusion rates between elements in the amorphous alloys, resulting in a heterogeneous distribution of elements in different regions, which in turn affects the deformation characteristics of amorphous materials.This study aims to investigate the effect of Pd atomic concentration on the diffusion hindrance of Si atoms, as well as its impact on the local symmetry and order of the system. To achieve this objective, molecular dynamics simulations are employed to explore the relaxation process of atoms in Pd-Si amorphous alloys at different Pd atomic concentrations, and parameters related to atomic diffusion, displacement distribution, system symmetry, and order are analyzed. The results show that increasing the concentration of Pd atoms leads to a more pronounced hindrance in the diffusion of Si atoms, manifested by an increase in the abnormal peak values of the non-Gaussian parameters and a decrease in the standard deviation of the displacements. This indicates that a higher Pd atom concentration enhances the cage effect of Si atoms, thus restricting their diffusion. Additionally, the increase in Pd concentration promotes the transition from unsaturated to saturated bond types in the Pd-Si amorphous alloys, and also leads to a decrease in the system's configurational entropy. This consequently enhances the local symmetry and order of the Pd-Si amorphous alloys, resulting in Si atoms locate at the center of more closed, higher-symmetry, and more compact cluster structures, which strengthens their cage effect and local symmetry. This study investigates the impact of Pd atom concentration on the diffusion behavior and local environment of Si atoms, providing a new insight into the structural evolution of amorphous alloys.
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Keywords:
- molecular dynamics /
- Pd-Si amorphous alloys /
- atomic concentration /
- cage effect /
- local symmetry
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