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

ABSTRACT: 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 synthesi

SUBMITTER: Lu Y 

PROVIDER: S-EPMC10759805 | biostudies-literature | 2024 Jan

REPOSITORIES: biostudies-literature