Theoretical prediction on the stability, elastic, electronic and optical properties of MAB-phase MAlB 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 MAlB (M = Cr, Mo, W). We conduct a comprehensive assessment of the stability, phononic, electronic, elastic, and optical properties of CrAlB, MoAlB, and WAlB.