Prediction of erbium-nitrogen compounds as high-performance high-energy-density materials.
Huapeng CaiXin WangYueshao ZhengXing-Xing JiangJiang ZengYexin FengKe-Qiu ChenPublished in: Journal of physics. Condensed matter : an Institute of Physics journal (2022)
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 -ErN 2 , C 2-ErN 3 , P 1--ErN 4 , and P 1--ErN 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 1--ErN 6 harbors excellent stability at high thermal up to 1000 K. More importantly, the P 1--ErN 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.