New potential super-incompressible phase of ReN$_{2}$

TL;DR

This study predicts a new super-incompressible phase of ReN₂ with metallic properties, high hardness, and elastic anisotropy, using first-principles calculations to explore its structural and electronic characteristics.

Contribution

The paper identifies a stable orthorhombic structure of ReN₂ and characterizes its super-incompressibility and metallic nature through first-principles calculations.

Findings

ReN₂ has an orthorhombic $Pbcn$ structure at ambient pressure.

ReN₂ is a metallic and super-incompressible solid.

Estimated hardness of ReN₂ is 17.1 GPa, comparable to Si₃N₄.

Abstract

The structural, elastic, and electronic properties of ReN$_{2}$ are investigated by first-principles calculations with density functional theory. The obtained orthorhombic $Pbcn$ structure is energetically the most stable structure at ambient pressure. ReN$_{2}$ is a metallic, superincompressible solid and presents a rather elastic anisotropy. The estimated Debye temperature and hardness are 735 K and 17.1 GPa, respectively. Its estimated hardness is comparative to that of Si$_{3}$N$_{4}$.