The Influence of Niobium and Zirconium Addition on the Structural and Mechanical Properties of Yttrium Nitride: A First-Principles Study

Abstract

Yttrium nitride (YN) is a hard and refractory material with a high melting point. It is a semiconductor that has been investigated for its potential applications in the field of semiconductor technology, including as a material for electronic devices. It is also of interest for its optical properties and its potential for use in optoelectronics. However, investigating its mechanical properties for a possible application in optical coatings has not been completed. This study involved the exploration of the mechanical properties of YN alloyed with niobium (Nb) and zirconium (Zr) for possible application in optical coatings using a first-principles approach. The result showed that the addition of Nb and Zr into the YN matrix had a profound effect on the mechanical properties of the modeled structures, with the Y-N-Nb (CYN_5) sample having the best mechanical properties. The bulk modulus was the most affected, with an increase of 26.48%, while the Vickers hardness had the smallest increase of 6.128% compared with those of pure YN. The modeled structures were thus found to be ideal alternative materials for optical coatings due to their improved mechanical properties.