New insight into the structural, mechanical, electronic, and thermodynamic properties of the monoclinicTMAl₃‐type aluminides

Despite of the potential high‐temperature technological applications of MoAl 3 alloy because of high‐temperature strength and good oxidation resistance, the structure and related properties of the monoclinic TMAl 3 aluminides are entirely unclear. Here, we apply the first‐principles calculation to study the structure, elastic, electronic, and thermodynamic properties of the monoclinic TMAl 3 . Five novel monoclinic TMAl 3 aluminides: ScAl 3 ,...