In:
Journal of Physics: Condensed Matter, IOP Publishing, Vol. 35, No. 8 ( 2023-03-01), p. 085701-
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 -ErN 2 , C 2-ErN 3 , P 1 ˉ -ErN 4 , and P 1 ˉ -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 ˉ -ErN 6 harbors excellent stability at high thermal up to 1000 K. More importantly, the P 1 ˉ -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.
Type of Medium:
Online Resource
ISSN:
0953-8984
,
1361-648X
DOI:
10.1088/1361-648X/aca861
Language:
Unknown
Publisher:
IOP Publishing
Publication Date:
2023
detail.hit.zdb_id:
1472968-4
detail.hit.zdb_id:
228975-1
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