Orthorhombic metal carbide-borides MeC${}_2$B${}_{12}$ (Me=Mg, Ca, Sr) from first principles: structure, stability and mechanical properties

Oleksiy Bystrenko, Jingxian Zhang, Tianxing Sun +4

First principle DFT simulations are employed to study structural and mechanical properties of orthorhombic B12-based metal carbide-borides. The simulations predict the existence of…