Abstract
Using first-principles calculations, we conducted a comprehensive investigation into the crystal structures, mechanical properties, and electronic structures of Ta4CN3 and Ta2CN compounds through the substitution of Ta atoms with transition metals (Cr, Hf, Mo, Nb, Ti, V, W, and Zr). Sixteen stoichiometric TM4CN3 and TM2CN (TM = Cr, Hf, Mo, Nb, Ti, V, W, and Zr) systems were examined using elastic constants, thermal stability and phonon dispersion calculations. As a result, we identified eight stable structures. Subsequently, we systematically examined the mechanical properties of these eight stable phases. The calculated mechanical properties revealed exceptional hardness values for both Cr2CN and Mo2CN compounds, reaching 21.5 GPa and 21.4 GPa, respectively. The calculation of the electronic properties unequivocally established the metallic nature of these structures. These findings open up new avenues for the development of innovative materials with enhanced properties and performance.
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