On the potential of using ensemble learning algorithm to approach the partitioning coefficient (k) value in Scheil–Gulliver equation

Abstract

AbstractThe Scheil–Gulliver equation is essential for assessing solid fractions during alloy solidification in materials science. Despite the prevalent use of the Calculation of Phase Diagrams (CALPHAD) method, its computational intensity and time are limiting the simulation efficiency. Recently, Artificial Intelligence has emerged as a potent tool in materials science, offering robust and reliable predictive modeling capabilities. This study introduces an ensemble‐based method that has the potential to enhance the prediction of the partitioning coefficient (k) in the Scheil equation by inputting various alloy compositions. The findings demonstrate that this approach can predict the temperature and solid fraction at the eutectic temperature with an accuracy exceeding 90%, while the accuracy for k prediction surpasses 70%. Additionally, a case study on a commercial alloy revealed that the model's predictions are within a 5°C deviation from experimental results, and the predicted solid fraction at the eutectic temperature is within a 15% difference of the values obtained from the CALPHAD model.