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

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 (sic) 4, and P (sic)6, 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 N-2, helical-like nitrogen chains, armchair nitrogen chains, and armchair-anti-armchair nitrogen chains, respectively. Among them, the P (sic)6 harbors excellent stability at high thermal up to 1000 K. More importantly, the P (sic)6 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.

Automated summary

Researchers have reported several stable phases of erbium-nitrogen compounds ErN(x) as high-energy-density materials. Phase diagrams of stable high-pressure structures Immm-ErN2, C2-ErN3, P(sic)4, and P(sic)6 are theoretically studied, and the N-N bonds in these compounds are stabilized as diatomic quasi-molecule N-2, helical-like nitrogen chains, armchair nitrogen chains, and armchair-anti-armchair nitrogen chains, respectively. The P(sic)6 phase exhibits excellent stability at high temperatures up to 1000K and outstanding explosive performance with a high-energy-density of 1.30 kJ g(-1), detonation velocity of 10.87 km s(-1), and detonation pressure of 812.98 kbar, showing promising prospects as high-energy-density materials.