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Computational insights into α‐M 4 GaC 3 (M = Ti, Zr, and Hf) MAX‐phases: Stability, properties, and applications

Year: 2025

Type: article

Abstract: MAX‐phase ceramics uniquely combine ceramic and metallic properties, making them ideal for high‐temperature and structural applications. In this study, first‐principle calculations were employed to investigate the stability, properties, and applications of ternary layered ceramic M 4 GaC 3 (M = Ti, Zr, and Hf) within the MAX‐phase family. Structural analysis confirmed the stability of the α‐polymorph, while phonon dispersion and elastic constant analyses revealed strong covalent bonding and mechanical strength, underscoring their suitability for high‐stress environments. The materials exhibited pronounced anisotropic mechanical behaviour, particularly under high pressure, further highlighting their resilience in extreme conditions. Low thermal conductivity and elevated melting points suggested their potential as thermal barrier coatings. Electronic structure examination demonstrated metallic behaviour, characterized by strong hybridization between d ‐states of transition metals and p ‐states of Ga/C. Optical analyses indicated high reflectivity in the infrared and visible ranges, along with strong ultraviolet (UV) absorption, positioning these materials as promising candidates for optical coatings and UV photodetectors. Overall, α‐M 4 GaC 3 MAX‐phases exhibited exceptional mechanical strength, thermal robustness, and unique electronic/optical properties, making them viable for aerospace, automotive, and energy applications in extreme environments.

Source: Journal of the American Ceramic Society

DOI: 10.1111/jace.70098