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.
Highlights
High-entropy materials[1,2] composed of multiple principal elements have attracted extensive attention because of their remarkable properties, including enhanced hardness, mechanical strength, and corrosion resistance[3,4]
We develop ML models to predict the single-phase probability of high-entropy carbide ceramics (HECCs) based on the chemical attributes of HECC candidates and their constituent binary transition metal carbides (TMCs)
We further demonstrate that the single-phase formation probability of nonequiatomic HECCs can be quickly evaluated based on our refined ML model
Summary
High-entropy materials[1,2] composed of multiple principal elements have attracted extensive attention because of their remarkable properties, including enhanced hardness, mechanical strength, and corrosion resistance[3,4]. High-entropy carbide ceramics (HECCs), which are composed of multiple transition metals in the cation sublattice, have received particular interest due to their high melting points and peculiar high-temperature mechanical properties[14]. Binary transition metal carbides (TMCs) are widely used as ultrahigh temperature ceramics in structural applications, such as diffusion barrier layers and protective coatings. By incorporating multiple TMCs, including TiC, VC, ZrC, NbC, HfC, TaC, Cr3C2, Mo2C, and WC, the synthesized single-phase multi-principal elemental HECCs can exhibit extraordinary properties compared to their constituent
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