InterPore2026

Structure–Property Relationships in High Entropy Carbides and Diborides for Thermally Resilient Applications

20 May 2026, 15:35

1h 30m

Poster Presentation (MS18) High-temperature heat and mass transfer within porous materials for energy and space (T > 800 °C) Poster

Speaker

Ms Nabila Tabassum

Description

High entropy ceramics (HECs) based on refractory carbides and diborides have emerged as a promising class of ultra-high-performance materials due to their exceptional mechanical robustness and thermal stability arising from severe compositional complexity. In this work, a comprehensive first-principles investigation is presented on non-equiatomic high entropy carbides (HECs) and high entropy diborides (HEBs) derived from TiC–NbC–HfC–TaC–WC and TiB₂–HfB₂–ZrB₂–VB₂ systems, respectively. By systematically tuning elemental concentrations around equiatomic compositions, the influence of composition on phase stability, electronic structure, bonding behavior, and thermomechanical properties is elucidated.
Phase stability and thermodynamic analyses confirm that most investigated compositions form stable solid-solution phases, with several exhibiting single-phase stability. Compared to their constituent binary ceramics, both HECs and HEBs demonstrate enhanced and highly tunable hardness, elastic moduli, and melting temperatures, indicating that their properties are not simple compositional averages. The HECs exhibit hardness values ranging from ~22 to 36 GPa and elastic moduli up to ~450 GPa, while HEBs display superhard behavior with hardness values between ~36 and 43 GPa and melting temperatures reaching ~3934 K.
Electronic structure and bonding analyses reveal composition-dependent metallic–covalent interactions governing stiffness, ductility, fracture resistance, and thermal stability. Such tunability enables the design of ceramics with tailored resistance to thermal shock, fire exposure, and mechanical degradation. Beyond traditional extreme-environment applications, these attributes highlight the potential of high entropy ceramics as durable, fire-resistant, and thermally stable components for energy-efficient building envelopes, protective layers, and long-life infrastructure materials where thermal management and structural integrity are critical.
Overall, this study demonstrates how non-equiatomic compositional tuning enables property optimization in high entropy carbides and diborides, establishing structure–property–application relationships relevant to both extreme engineering systems and emerging green housing technologies requiring advanced, thermally resilient materials.