Machine-Learning-Assisted Design of Novel TiZrNbVAl Refractory High-Entropy Alloys with Enhanced Ductility

Abstract

Refractory high-entropy alloys (RHEAs) typically exhibit excellent high-temperature strength but limited ductility. In this study, a comprehensive machine learning strategy with integrated material knowledge is proposed to predict the elongation of TiZrNbVAl RHEAs. By referring to the ductility theories, a set of cost-effective material features is developed with various mathematical forms of thermodynamic parameters. These features are proven to effectively incorporate material knowledge into ML modeling. They also offer potential alternatives to those obtained from costly first-principles calculations. Based on Pearson correlation coefficients, the linear relationships between pairwise features were compared, and the seven key features with the greatest impact on the model were selected for ML modeling. Regression tasks were performed to predict the ductility of TiZrNbVAl, and the CatBoost gradient boosting algorithm exhibiting the best performance was eventually selected. The established optimized model achieves high predictive accuracies exceeding 0.8. These key features were further analyzed using interpretable ML methods to elucidate their influences on various ductility mechanisms. According to the ML results, different compositions of TiZrNbVAl with excellent tensile properties were prepared. The experimental results indicate that Ti44Zr24Nb17V5Al10 and Ti44Zr26Nb8V13Al9 both exhibited ultimate tensile strengths of approximately 1180 MPa and elongations higher than 21%. They verified that the ML strategy proposed in this study is an effective approach for predicting the properties of RHEAs. It is a potential method that can replace costly first-principles calculations. Thermodynamic parameters have been shown to effectively predict alloy ductility to a certain extent.