Pressure dependent mechanical properties of calcium carbides

The mechanical properties of newly synthesized Ca₂C₃ and Ca₂C under pressure have been studied by using the first-principles calculations with generalized gradient approximation. The equilibrium geometry, elastic stiffness constants, various moduli, and Pugh's ratio of the C2/m phase of Ca₂C₃ and the C2/m and Pnma phases of CaC₂ are systematically studied. The elastic stiffness constants of C2/m-Ca₂C₃ under 0–30GPa, C2/m-Ca₂C under 0–7.5 GPa, and Pnma-Ca₂C under 7.5–30 GPa satisfy the Born?Huang mechanical criteria. The three phases of calcium carbides exhibit ductile characteristics. The surface constructions of bulk and Young's moduli illustrate the mechanical anisotropy of Ca₂C₃ and Ca₂C. Our results are consistent with previously obtained experimental and theoretical data and have significant implications for the application of calcium carbides.