The elastic and thermodynamic properties of antiperovskites: MCNi3

We have investigated the elastic and thermodynamic properties for MCNi3 (M = Zr, Cd, Ag, Tc, Mg, Zn) probably for the first time, by using the modified rigid ion model (MRIM). The computed elastic constants (C11, C12, C44) are closer to the available experimental agreement. Using these elastic constants, we have computed other related elastic properties (B, G, G′, E, σ, β, B/G ratio, Cauchy pressure (C12 − C44) and Lame's parameters (μ, λ)). These properties have shown a good agreement with the available measured data. Besides, we have reported the thermodynamic properties (ϕ, f, θD, υ0, γ, α). The Debye temperature obtained by us is in reasonably good agreement with the available data. The variations of specific heat with temperature are reported for a wide range and compared with the respective experimental data available in the literature. To our knowledge, some of the properties are being reported for the first report on these materials.