A Graph-Based k-Nearest Neighbor (KNN) Approach for Predicting Phases in High-Entropy Alloys

Traditional techniques for detecting materials have been unable to coordinate with the advancement of material science today due to their low accuracy and high cost. Accordingly, machine learning (ML) improves prediction efficiency in material science and high-entropy alloys’ (HEAs’) phase prediction. Unlike traditional alloys, HEAs consist of at least five elements with equal or near-equal atomic sizes. In a previous approach, we presented an HEA interaction network based on its descriptors. In this study, the HEA phase is predicted using a graph-based k-nearest neighbor (KNN) approach. Each HEA compound has its phase, which includes five categories: FCC, BCC, HCP, Multiphase and Amorphous. A composition phase represents a state of matter with a certain energy level. Phase prediction is effective in determining its application. Each compound in the network has some neighbors, and the phase of a new compound can be predicted based on the phase of the most similar neighbors. The proposed approach is performed on the HEA network. The experimental results show that the accuracy of the proposed approach for predicting the phase of new alloys is 88.88%, which is higher than that of other ML methods.