Local atomic configuration and dynamic properties of liquid Ag-Si eutectic alloy by ab initio molecular dynamics

The structural evolution and dynamic properties of liquid Ag₈₉Si₁₁ eutectic alloy during rapid cooling were explored by ab initio molecular dynamics. The calculated pair distribution functions and structure factors at 1173 K agree well with the experimental reference data. The comprehensive analyses including Honeycutt-Andersen index, Voronoi tessellation, and atomistic cluster alignment reveal a gradual enhancement of chemical short-range order with the decreasing temperature and a dominant structural shifting towards perfect and distorted icosahedra. Additionally, the dynamic properties of liquid Ag₈₉Si₁₁ eutectic alloy were obtained and the diffusion coefficients follow Arrhenius relationship.