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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 and Ma, Yanming 2018, Route to high-energy density polymeric nitrogen t-N via He-N compounds, Nature Communications, vol. 9, no. 1, doi: 10.1038/s41467-018-03200-4.

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Title Route to high-energy density polymeric nitrogen t-N via He-N compounds
Author(s) Li, Yinwei
Feng, Xiaolei
Liu, Hanyu
Hao, Jian
Redfern, Simon A. T.
Lei, WeiweiORCID iD for Lei, Weiwei orcid.org/0000-0003-2698-299X
Liu, DanORCID iD for Liu, Dan orcid.org/0000-0001-6875-419X
Ma, Yanming
Journal name Nature Communications
Volume number 9
Issue number 1
Article ID 722
Total pages 7
Publisher Nature Publishing Group
Place of publication London, Eng.
Publication date 2018-02-19
ISSN 2041-1723
2041-1723
Keyword(s) atomistic models
materials chemistry
structure of solids and liquids
Science & Technology
Multidisciplinary Sciences
Science & Technology - Other Topics
X-RAY-DIFFRACTION
HIGH-PRESSURE
POTASSIUM AZIDE
HELIUM
CRYSTAL
SODIUM
PHASE
GPA
N-2
Summary 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.
Language eng
DOI 10.1038/s41467-018-03200-4
Field of Research 100799 Nanotechnology not elsewhere classified
100708 Nanomaterials
091205 Functional Materials
MD Multidisciplinary
Copyright notice ©2018, The Authors
Free to Read? Yes
Use Rights Creative Commons Attribution licence
Persistent URL http://hdl.handle.net/10536/DRO/DU:30111136

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Every reasonable effort has been made to ensure that permission has been obtained for items included in DRO. If you believe that your rights have been infringed by this repository, please contact drosupport@deakin.edu.au.