Design high-entropy carbide ceramics from machine learning

Abstract

Abstract High-entropy ceramics (HECs) have shown great application potential under demanding conditions, such as high stresses and temperatures. However, the immense phase space poses great challenges for the rational design of new high-performance HECs. In this work, we develop machine-learning (ML) models to discover high-entropy ceramic carbides (HECCs). Built upon attributes of HECCs and their constituent precursors, our ML models demonstrate a high prediction accuracy (0.982). Using the well-trained ML models, we evaluate the single-phase probability of 90 HECCs that are not experimentally reported so far. Several of these predictions are validated by our experiments. We further establish the phase diagrams for non-equiatomic HECCs spanning the whole composition space by which the single-phase regime can be easily identified. Our ML models can predict both equiatomic and non-equiatomic HECs based solely on the chemical descriptors of constituent transition-metal-carbide precursors, which paves the way for the high-throughput design of HECCs with superior properties.