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.

Automated summary

This study demonstrates that substituting Scandium in the Yttrium Nitride matrix can enhance mechanical properties and increase the melting point. Using the DFT-FP-LAPW method, the properties of the Sc xY1-xN alloy were analyzed in a concentration range with a step of 0.25. The incorporation of Sc into the Y-N matrix results in a strong curvature of the lattice band structure parameter and effective mass. The formation energy indicates that the material is energetically stable due to the small size of the nitrogen atoms and their high electronegativity towards Sc and Y.