Theoretical prediction on the stability, elastic, electronic and optical properties of MAB-phase M4AlB4 compounds (M = Cr, Mo, W)

This research employs first-principles calculations to address the challenges presented by processing complexity and low damage tolerance in transition metal borides. The study focuses on designing and investigating MAB phase compounds of M4AlB4 (M = Cr, Mo, W). We conduct a comprehensive assessment of the stability, phononic, electronic, elastic, and optical properties of Cr4AlB4, Mo4AlB4, and W4AlB4. The calculated results reveal formation enthalpies of -0.516, -0.490, and -0.336 eV per atom for Cr4AlB4, Mo4AlB4, and W4AlB4, respectively. Notably, W4AlB4 emerges as a promising precursor material for MABene synthesis, demonstrating exceptional thermal shock resistance. The dielectric constants ε1(0) were determined as 126.466, 80.277, and 136.267 for Cr4AlB4, Mo4AlB4, and W4AlB4, respectively. Significantly, W4AlB4 exhibits remarkably high reflectivity (>80%) within the wavelength range of 19.84-23.6 nm, making it an ideal candidate for extreme ultraviolet (EUV) reflective coatings. The insights gleaned from this study provide a strong research framework and theoretical guidance for advancing the synthesis of innovative MAB-phase compounds.