Molecular Dynamic Characteristic Temperatures for Predicting Metallic Glass Forming Ability

TL;DR

This study uses molecular dynamics-derived characteristic temperatures combined with machine learning to predict the glass forming ability of metallic alloys, demonstrating the potential and limitations of this approach.

Contribution

It introduces a novel approach combining molecular dynamics and machine learning to predict metallic glass forming ability, with comprehensive evaluation of features and models.

Findings

Weak correlation in regression models predicting critical casting thickness.

Decision tree models achieved up to 0.82 F1 score in classifying good GFA.

Simple functions of characteristic temperatures perform similarly to raw temperatures.

Abstract

We explore the use of characteristic temperatures derived from molecular dynamics to predict aspects of metallic Glass Forming Ability (GFA). Temperatures derived from cooling curves of self-diffusion, viscosity, and energy were used as features for machine learning models of GFA. Multiple target and model combinations with these features were explored. First, we use the logarithm of critical casting thickness, $log_{10}(D_{max})$, as the target and trained regression models on 21 compositions. Application of 3-fold cross-validation on the 21 $log_{10}(D_{max})$ alloys showed only weak correlation between the model predictions and the target values. Second, the GFA of alloys were quantified by melt-spinning or suction casting amorphization behavior, with alloys that showed crystalline phases after synthesis classified as Poor GFA and those with pure amorphous phases as Good GFA. Binary GFA classification was then modeled using decision tree-based methods (random forest and gradient boosting models) and were assessed with nested-cross validation. The maximum F1 score for the precision-recall with Good Glass Forming Ability as the positive class was $0.82 \pm 0.01$ for the best model type. We also compared using simple functions of characteristic temperatures as features in place of the temperatures themselves and found no statistically significant difference in predictive abilities. Although the predictive ability of the models developed here are modest, this work demonstrates clearly that one can use molecular dynamics simulations and machine learning to predict metal glass forming ability.