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

Li, Yinwei; Feng, Xiaolei; Liu, Hanyu; Hao, Jian; Redfern, Simon A. T.; Lei, Weiwei; Liu, Dan; Ma, Yanming

doi:10.1038/s41467-018-03200-4

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

Journal Article · 19 February 2018 · Nature Communications

DOI: https://doi.org/10.1038/s41467-018-03200-4 · OSTI ID:1470638

Li, Yinwei ^[1]; Feng, Xiaolei ^[2]; Liu, Hanyu ^[3]; Hao, Jian ^[1];

^[4]; Lei, Weiwei ^[5]; Liu, Dan ^[5]; Ma, Yanming ^[6]

Jiangsu Normal Univ., Xuzhou (China)
Jilin Univ., Changchun (China); Univ. of Cambridge, Cambridge (United Kingdom)
Carnegie Inst. of Washington, Washington, D.C. (United States)
Univ. of Cambridge, Cambridge (United Kingdom); Center for High Pressure Science and Technology Advanced Research (HPSTAR), Shanghai (China)
Deakin Univ., Waurn Ponds, VIC (Australia)
Jilin Univ., Changchun (China)

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. As a result, this expands the known polymeric forms of nitrogen and indicates a route to its synthesis.

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Research Organization:: Energy Frontier Research Centers (EFRC) (United States). Energy Frontier Research in Extreme Environments (EFree)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: NA0002006; SC0001057

OSTI ID:: 1470638

Journal Information:: Nature Communications, Vol. 9, Issue 1; Related Information: EFree partners with Carnegie Institution of Washington (lead); California Institute of Technology; Colorado School of Mines; Cornell University; Lehigh University; Pennsylvania State University; ISSN 2041-1723

Publisher:: Nature Publishing GroupCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 140 works

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