Machine learning prediction and characterization of sigma-free high-entropy alloys

Abstract

Precipitation hardening provides a great potential to achieve superior strength-ductility trade-off in high-entropy alloys (HEAs). However, the formation of some precipitates such as brittle sigma phases may significantly deteriorate the ductility. Empirical criteria such as PSFE, VEC, and M-d were proposed to predict the formation of undesirable phases during aging, nevertheless, they are insufficient to describe their stability and are not dependable for the noted purpose. Accordingly, for the first time, machine-learning models were conducted for this prediction. A feature selection based on Pearson correlation and mutual information has been used to improve the performance of models. Linear regression, second-order polynomial regression, decision tree, and neural network are conducted by machine learning methods in this paper. Among the implemented methods, the neural network had the best performance which improved the accuracy of the prediction by similar to 20% compared to the conventional methods. Additionally, a new parameter based on linear regression, which is more reliable and user-friendly than thermodynamic parameters was developed in this investigation. The results showed that some elements such as Cr, Mo, and V may promote sigma precipitation. A HEA with a sigma-free microstructure was developed for validation of the model. We strongly believe that this HEA has a great potential for overcoming the strength-ductility trade-off because of not only the lack of sigma precipitate but also the presence of NiAl precipitate. The results are a step forward in designing alloys with the potential of microstructure engineering to achieve superior properties.