Design and Selection of High Entropy Alloys for Hardmetal Matrix Applications Using a Coupled Machine Learning and Calculation of Phase Diagrams Methodology

• Published in: Advanced engineering materials Vol. 26; no. 10
• Main Authors: Berry, Joshua, Snell, Robert, Anderson, Magnus, Owen, Lewis R., Messé, Olivier M. D. M., Todd, Iain, Christofidou, Katerina A.
• Format: Journal Article
• Language: English
• Published: 01.05.2024
• Subjects: alloy design; high entropy alloys; high throughput computation; machine learning
• ISSN: 1438-1656; 1527-2648
• DOI: 10.1002/adem.202302064

This study aims to utilize a combined machine learning (ML) and CALculation of PHAse Diagrams (CALPHAD) methodology to design hardmetal matrix phases for metal‐forming applications that can serve as the basis for carbide reinforcement. The vast compositional space that high entropy alloys (HEAs) occupy offers a promising avenue to satisfy the application design criteria of wear resistance and ductility. To efficiently explore this space, random forest ML models are constructed and trained from publicly available experimental HEA databases to make phase constitution and hardness predictions. Interrogation of the ML models constructed reveals accuracies >78.7% and a mean absolute error of 66.1 HV for phase and hardness predictions respectively. Six promising alloy compositions, extracted from the ML predictions and CALPHAD calculations, are experimentally fabricated and tested. The hardness predictions are found to be systematically under‐ and overpredicted depending on the alloy microstructure. In parallel, the phase classification models are found to lack sensitivity toward additional intermetallic phase formation. Despite the discrepancies identified between ML and experimental results, the fabricated compositions show promise for further experimental evaluation. These discrepancies are believed to be directly associated with the available databases but, importantly, have highlighted several avenues for both ML and database development. This study utilizes a combined machine learning (ML) and calculation of phase diagrams methodology to design hardmetal matrix phases for metal‐forming applications. Random forest ML models are constructed and trained from experimental high entropy alloy databases to make phase constitution and hardness predictions, with six promising compositions identified for experimental assessment and comparison with ML predictions.