Exploring structural and dynamic characteristics of supercooled liquid silver under varying hydrostatic pressures: A molecular dynamics investigation

This study employs molecular dynamics simulations using the embedded-atom method to investigate the structural and dynamic properties of supercooled liquid silver (Ag) metal under varying external hydrostatic pressures ranging from 0 to 70 GPa. The investigation spans various length scales, analyzing short-to-medium-range order, crystalline order, and fractal dimension to discern patterns that indicate how increased pressure affects atomic arrangements. The results suggest that increased external hydrostatic pressure triggers a shift to more ordered atomic structures characterized by relative atomic positions corresponding to the fcc lattice structure, highlighting the system's heightened sensitivity to pressure conditions. Furthermore, the study reveals pressure-dependent changes in atomic diffusion behavior and shows a reduction in atomic mobility with increasing pressure. In particular, the values of the diffusion coefficient decrease from 3.719 × 10−8 to 1.564 × 10−9 cm2 s−1 for 0 and 70 GPa, respectively, demonstrating the direct influence of pressure on the dynamics of supercooled liquid Ag metal. •Study investigates dynamic behaviors and structural transformations in supercooled silver melts under pressure via MD simulations.•Pressure affects atomic mobility, reducing diffusion coefficients from 3.719 × 10−8 to 1.564 × 10−9 cm2 s−1 at 0 and 70 GPa.•Short-range order (SRO) analysis shows transition to crystal-like clusters, evidenced by bond angle shifts.•Medium-range order (MRO) studies reveal changes in dominant Voronoi polyhedra (VPs) connections.•Fractal dimension analysis indicates enhanced coordination, transitioning to ordered fcc lattice under pressure.