Molecular Dynamics Analysis of Atomic Diffusion and Crystallization Behavior of Pure Silver in the Vitreous State under Varied External Pressures

Abstract

This study investigates the atomic diffusion and crystallization behavior of pure silver in the vitreous state under varying external pressures, using molecular dynamics simulations. The primary aim is to assess the effects of pressure on the structural dynamics and stability of silver at the atomic level. The results indicate that increasing pressure leads to a decrease in diffusion coefficients, signifying reduced atomic mobility due to denser atomic packing. Structural analysis through Voronoi tessellation reveals a shift from distorted, mixed-like clusters toward a predominance of crystal-like clusters, suggesting enhanced crystallinity with higher pressures. This is further supported by an increased frequency of 14-coordinated clusters in the coordination number distribution. These findings highlight the impact of pressure on the structural ordering of metallic glass and offer insights into its behavior at different length scales.