Data sets of predicted stable and meta-stable crystalline phase structural of NB-N system under pressure

Abstract

This document presents a dataset on various stoichiometric Niobium nitrides compounds under different pressures, which have been identified by first-principles calculations in combination with an evolutionary algorithm methodology implemented in the USPEX code in its variable-composition mode. The feature of this methodology is to find the ground state or metastable structures with only the knowledge of chemical composition at given pressure conditions and predict through all possible structures, not relying on any prior known structural information. We have successfully predicted the crystal structures and phase transitions of NbN at pressures up to 100 GPa. Because the Niobium nitrides represent a rich family of phases where the stability and microstructures are still not completely understood, it is exciting to find news structures of NbxNy under high pressure.

Keywords

• Convex hull
• Crystal structure
• Meta-stable phases
• Prediction
• Stable phases