Orthorhombic metal carbide-borides MeC₂B₁₂ (Me = Mg, Ca, Sr) from first principles: structure, stability and mechanical properties

Abstract

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 Ca- and Sr- based phases with the structure similar to that of experimentally observed earlier compound MgC2B12. Dynamical stability of both phases is demonstrated, and the phase CaC2B12 is found to be thermodynamically stable. According to simulations, Ca- and Sr- based phases have significantly enhanced mechanical characteristics, which suggest their potential application as superhard materials. Calculated shear and Young’s moduli of these phases are nearly 250 and 540 GPa, respectively, and estimated Vickers hardness is 45-55 GPa.