The liquid-amorphous phase transition, slow dynamics and dynamical heterogeneity for bulk iron: a molecular dynamics simulation

Based on molecular dynamics (MD) simulations, we investigate the liquid-amorphous phase transition, slow dynamic and dynamical heterogeneity (DH) for bulk iron in temperatures ranging 300-2300 K. The structure of obtained models is explored through the pair radial distribution function (PRDF) and simplex statistics. It was shown that the splitting of a PRDF second peak appears when the liquid transforms to an amorphous solid. This feature is originated from the transformation of simplexes from strongly-to weakly-distorted tetrahedron type. Further, we reveal that the diffusivity in the liquid is realized through the local density fluctuations (LDF) which are strongly correlated with each other. The diffusion coefficient is found to be a product of the rate of LDF act and mean square displacement of particles per LDF act. The later quantity mainly contributes to the slow dynamics and DH in the liquid. We found that the mobile atom clusters move during relaxation time, but mobile atoms do not tend to leave their cluster. Our work is expected to contribute a pathway to determine the liquid-amorphous phase transition and DH heterogeneity of bulk metal.

Automated summary

Based on MD simulations, we investigated the liquid-amorphous phase transition and dynamic properties of bulk iron, finding changes in the pair radial distribution function during the transformation, diffusion occurring through local density fluctuations, and mobile atom clusters moving during relaxation time while not leaving their cluster.