The role of the Scandium element concentration in the YN matrix: Ab initio study of structural, electronic, mechanical and thermal properties

Abstract This study shows that the substitution of Scandium in the Yttrium Nitride matrix improves the mechanic properties quality and increase his melting point. In this framework, we use the DFT‐FP‐LAPW method to verify all the properties, structural, electronic and thermal of the Sc x Y 1‐x N alloy in a concentration range [x = 0–1] with a step of 0.25. The strong curvature of the lattice band structure parameter and the effective mass is due to the incorporation of the Sc atom into the Y‐N matrix. The energy of formation indicates that this material is formed successfully and energetically stable due to the relatively small size of the nitrogen atoms and its considerable electronegativity to Sc and Y.