lei-routetohighenergy-2018.pdf (1.4 MB)
Route to high-energy density polymeric nitrogen t-N via He-N compounds
journal contribution
posted on 2018-02-19, 00:00 authored by Yinwei Li, Xiaolei Feng, Hanyu Liu, Jian Hao, Simon A T Redfern, Weiwei LeiWeiwei Lei, Dan LiuDan Liu, Yanming MaPolymeric 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.
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Journal
Nature CommunicationsVolume
9Issue
1Article number
722Publisher
Nature Publishing GroupLocation
London, Eng.Publisher DOI
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2041-1723eISSN
2041-1723Language
engPublication classification
C1 Refereed article in a scholarly journalCopyright notice
2018, The AuthorsUsage metrics
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