Ordering and dimensional crossovers in metallic glasses and liquids

TL;DR

This study characterizes the atomic structures of metallic liquids and glasses using radial distribution functions, revealing dimensional crossovers from amorphous to crystalline-like order and analyzing their evolution during quenching.

Contribution

It introduces a method combining RDF integration and grid analysis to quantify local structural dimensions and their crossover behavior in metallic liquids and glasses.

Findings

Metallic liquids have a local dimension of about 2.55, glasses about 2.71.

Both phases crossover to a dimension of 3 between the first and second coordination shells.

Structural dimensions evolve during quenching, linked to the glass transition.

Abstract

The atomic-level structures of liquids and glasses are amorphous, lacking long-range order. We characterize the atomic structures by integrating radial distribution functions (RDF) from molecular dynamics (MD) simulations for several metallic liquids and glasses: Cu46Zr54, Ni80Al20, Ni33.3Zr66.7, and Pd82Si18. Resulting cumulative coordination numbers (CN) show that metallic liquids have a dimension of d = 2.55 +/- 0.06 from the center atom to the first coordination shell and metallic glasses have d = 2.71 +/- 0.04, both less than 3. Between the first and second coordination shells, both phases crossover to a dimension of d = 3, as for a crystal. Observations from discrete atom center-of-mass position counting are corroborated by continuously counting Cu glass- and liquid-phase atoms on an artificial grid, which accounts for the occupied atomic volume. Results from Cu grid analysis show short-range d = 2.65 for Cu liquid and d = 2.76 for Cu glass. Cu grid structures crossover to d = 3 at {\xi}~8 {\AA} (~3 atomic diameters). We study the evolution of local structural dimensions during quenching and discuss its correlation with the glass transition phenomenon.