Integrating machine learning with mechanistic models for predicting the yield strength of high entropy alloys

Abstract

Accelerating the design of materials with targeted properties is one of the key materials informatics tasks. The most common approach takes a data-driven motivation, where the underlying knowledge is incorporated in the form of domain-inspired input features. Machine learning (ML) models are then built to establish the input–output relationships. An alternative approach involves leveraging mechanistic models, where the domain knowledge is incorporated in a predefined functional form. These mechanistic models are meticulously formulated through observations to validate specific hypotheses and incorporate elements of causality missing from data-driven ML approaches. In this work, we demonstrate a computational approach that integrates mechanistic models with phenomenological and ML models to rapidly predict the temperature-dependent yield strength of high entropy alloys (HEAs) that form in the single-phase face-centered cubic (FCC) structure. Our main contribution is in establishing a quantitative relationship between the HEA compositions and temperature-dependent elastic constants. This allows us to improve the treatment of elastic constant mismatch to the solid solution strengthening effect in the mechanistic model, which is important for reliable prediction of yield strength. We accomplish this by combining Bayesian inference with ensemble ML methods. The outcome is a probability distribution of elastic constants which, when propagated through the mechanistic model, yields a prediction of temperature-dependent yield strength along with the uncertainties. The predicted yield strength shows good agreement with published experimental data, giving us confidence in applying the developed approach for the rapid search of novel FCC-based HEAs with excellent yield strength at various temperatures.