Elastic and thermodynamic properties of divalent transition metal carbides MC (M = Ti, Zr, Hf, V, Nb, Ta)

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We have investigated the elastic and thermodynamic properties of transition metal carbides (TiC, ZrC, HfC, VC, NbC, and TaC) using the three body force potential model and density functional theory based ab initio approach. The computed second-order elastic constants (C11, C12, C44) are in close agreement with the available experimental as well as theoretical results. The other related elastic parameters (B0, B0′, CS, CL, G, ν, E, A, β, ξ, λ, Cauchy pressure (C12 – C44), B0/G, and E/ρ ratio) have also been computed successfully. The calculated Debye temperatures are in reasonably good agreement with the available data.