Route to high-energy density polymeric nitrogen t-N via He−N compounds

Li, Yinwei and Feng, Xiaolei and Liu, Hanyu and Hao, Jian and Redfern, Simon A. T. and Lei, Weiwei and Liu, Dan and Ma, Yanming (2018) Route to high-energy density polymeric nitrogen t-N via He−N compounds. Nature Communications, 9 (1). ISSN 2041-1723 DOI

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Polymeric nitrogen, stabilized by compressing pure molecular nitrogen, has yet to be recovered to ambient conditions, precluding its application as a high-energy density material. Here we suggest a route for synthesis of a tetragonal polymeric nitrogen, denoted t-N, via He-N compounds at high pressures. Using first-principles calculations with structure searching, we predict a class of nitrides with stoichiometry HeN4 that are energetically stable (relative to a mixture of solid He and N2) above 8.5 GPa. At high pressure, HeN4 comprises a polymeric channel-like nitrogen framework filled with linearly arranged helium atoms. The nitrogen framework persists to ambient pressure on decompression after removal of helium, forming pure polymeric nitrogen, t-N. t-N is dynamically and mechanically stable at ambient pressure with an estimated energy density of ~11.31 kJ/g, marking it out as a remarkable high-energy density material. This expands the known polymeric forms of nitrogen and indicates a route to its synthesis.

Item Type: Article
Uncontrolled Keywords: 2017AREP; IA73
Subjects: 03 - Mineral Sciences
Divisions: 03 - Mineral Sciences
07 - Gold Open Access
Journal or Publication Title: Nature Communications
Volume: 9
Identification Number:
Depositing User: Sarah Humbert
Date Deposited: 22 Feb 2018 16:08
Last Modified: 22 Feb 2018 16:08

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