Abstract
Structural mechanical and thermal properties of refractory carbides have been investigated using the Realistic Interaction Potential Approach (RIPA) model. The study has been extended to mixed crystals of Hf x Ta1–x C (0 ≤ x ≤ 1) and Zr x Nb1–x C (0 ≤ x ≤ 1) alloys and the effect of composition on structural and elastic properties are investigated. Phase transition pressure and associated volume collapses (ΔV(P t )/V(0)) calculated from this approach are in good agreement with available literature for the parent compounds (x = 0 and x = 1). The results for the mixed crystal counter parts are also in fair agreement with experimental data generated from the application of Vegard’s law to data for the parent compounds.
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