# Atomistic modeling of heat treatment processes for tuning the mechanical properties of disordered solids

## TL;DR

This study uses molecular dynamics simulations to explore how heat treatment cycles affect the potential energy, mechanical properties, and atomic structure of metallic glasses, revealing optimal conditions for property tuning.

## Contribution

It introduces a detailed atomistic modeling approach to understand how specific heat treatment parameters influence metallic glasses' properties.

## Key findings

- Rejuvenation or relaxation depends on maximum temperature and cycle duration.
- Optimal properties are achieved with maximum temperature just below the glass transition.
- Potential energy variation correlates with elastic modulus and yield stress changes.

## Abstract

We investigate the effect of a single heat treatment cycle on the potential energy states and mechanical properties of metallic glasses using molecular dynamics simulations. We consider the three-dimensional binary mixture, which was initially cooled with a computationally slow rate from the liquid state to the solid phase at a temperature well below the glass transition. It was found that a cycle of heating and cooling can relocate the glass to either rejuvenated or relaxed states, depending on the maximum temperature and the loading period. Thus, the lowest potential energy is attained after a cycle with the maximum temperature slightly below the glass transition temperature and the effective cooling rate slower than the initial annealing rate. In contrast, the degree of rejuvenation increases when the maximum temperature becomes greater than the glass transition temperature and the loading period is sufficiently small. It was further shown that the variation of the potential energy is inversely related to the dependence of the elastic modulus and the yield stress as functions of the maximum loading temperature. In addition, the heat treatment process causes subtle changes in the shape of the radial distribution function of small atoms. These results are important for optimization of thermal and mechanical processing of metallic glasses with predetermined properties.