DFT insights into i-MAB phase, Mo4Y2Al3B6: a potential thermal barrier coating and solar heat reducing material

Abstract We have investigated the physical properties of the i -MAB: Mo 4 Y 2 Al 3 B 6 phase via the density functional theory (DFT) approach. The optical properties, thermal properties, and Vickers hardness of the compound Mo 4 Y 2 Al 3 B 6 have been studied theoretically for the first time. The correctness of the fine-tuned structural parameters is confirmed by their close match with experimental results. The compound’s metallic nature is established by an analysis of its electronic band structure, which is demonstrated by the overlap of the valence and conduction bands at the Fermi level. The mechanical and dynamic stability of the compound is supported by the single crystal elastic constants and computed phonon dispersion curve. The brittleness and machinability index has been studied to predict its usefulness in any form/shape. The compound’s ability to be exfoliated into 2D nanosheets has been proven by the f -index value. The obtained Vickers hardness value indicate the materials’ softness and ease of machining, aligning with the experimental findings. The thermodynamic properties are evaluated through phonon dispersion curves, including Debye temperature, free energy, enthalpy, entropy, and specific heat capacity. The potential of Mo 4 Y 2 Al 3 B 6 as a thermal barrier coating (TBC) material is demonstrated by its low minimum thermal conductivity ( K min ), low volume expansion coefficient and high melting temperature ( T m ). Key optical parameters, including dielectric functions, refractive index, photoconductivity, reflectivity, absorption coefficient, and loss function, have been computed and analyzed. The reflectivity spectrum suggests that the titled compound acts as a promising coating material for mitigating solar heating.