Prediction of erbium–nitrogen compounds as high-performance high-energy-density materials

Abstract

Abstract To explore high-energy-density materials, intense attention has been focused on how to stabilize the N–N bond in nitrogen-rich compounds. Here, we report several stable phases of erbium–nitrogen compounds ErN x as high-energy-density materials. Specifically, the phase diagrams of stable high-pressure structures Immm-ErN2, C2-ErN3, P 1 ˉ -ErN4, and P 1 ˉ -ErN6, are theoretically studied by combining first-principles calculation with particle swarm optimization algorithm. In these erbium–nitrogen compounds, the N–N bonds are stabilized as diatomic quasi-molecule N2, helical-like nitrogen chains, armchair nitrogen chains, and armchair–anti-armchair nitrogen chains, respectively. Among them, the P 1 ˉ -ErN6 harbors excellent stability at high thermal up to 1000 K. More importantly, the P 1 ˉ -ErN6 has outstanding explosive performance with high-energy-density of 1.30 kJ g−1, detonation velocity of 10.87 km s−1, and detonation pressure of 812.98 kbar, which shows its promising application prospect as high-energy-density materials.