Citation

Ali, M.A. and Hossain, M.M. and Uddin, M.M. and Lee, It Ee and Wali, Qamar and Almohamadi, Hamad and Aamir, Muhammad and Shahiduzzaman, Md. and Akhtaruzzaman, Md. (2026) Au-based novel synthesized Ti4Au3C3: Realization of new diversity in MAX phase family. Materials Today Communications, 52. p. 115056. ISSN 2352-4928

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Abstract

Au-based Novel Ti4Au3C3 MAX phase has been synthesized, which adds new chemical diversity to the MAX phase family. In this study, we conducted density functional theory (DFT) calculations to explore the compound’s potential for practical applications. The physical properties of the tiled compounds were calculated using both CASTEP and VASP, and a good agreement was observed among the results. The structural characteristics of Ti4Au3C3 are consistent with those of typical MAX phases, featuring a layered architecture. The structural stability was assessed using formation energies, a phonon dispersion curve, and elastic constants. Calculations of the band structure (EBS) and density of states (DOS), along with a Mulliken population analysis, elucidate its electronic conductivity and bonding characteristics, indicating a metallic nature and a mixture of covalent, ionic, and metallic bonds. We also evaluated the elastic constants and moduli and examined the anisotropic elastic behavior. To assess the suitability of Ti4Au3C3 as a thermal barrier coating (TBC) material, we calculated various thermal properties. Additionally, we determined key optical constants — dielectric function, refractive index, absorption coefficient, photoconductivity, reflectivity, and loss function — to gain insight into its electronic behavior as a function of incident photon energy. The optical findings were in good agreement with the band structure and DOS results. Notably, the reflectivity spectrum indicated promising potential for this material as a surface coating, providing protection against solar heating. Furthermore, we compared our findings with those of Au-based compounds, M3AuC2 (M = Ti, V, Cr), wherever applicable.

Item Type:	Article
Uncontrolled Keywords:	Electronic properties, optical properties
Subjects:	Q Science > QA Mathematics > QA71-90 Instruments and machines
Divisions:	Faculty of Artificial Intelligence & Engineering (FAIE)
Depositing User:	Ms Rosnani Abd Wahab
Date Deposited:	04 May 2026 02:07
Last Modified:	07 May 2026 08:04
URII:	http://shdl.mmu.edu.my/id/eprint/15824

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