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

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 xY1‐xN 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. The ab‐initio study of the Scandium‐doped yttrium nitride alloy shows a very impressive improvement in its physical properties at very high temperature at different concentrations, which vary between [0–1]. Space, military, and nuclear technology targets these materials for use in extreme conditions. The Scandium concentration improves the bonds between the Nitride and Yttrium atoms and increases the Debye temperature and the Fusion temperature.