Jump to main content
Jump to site search

Issue 21, 2021
Previous Article Next Article

Pressure-induced novel nitrogen-rich aluminum nitrides: AlN6, Al2N7 and AlN7 with polymeric nitrogen chains and rings

Author affiliations

Abstract

Pressure-induced non-molecular phases of polymeric nitrogen have potential applications in the field of energetic materials. Here, through a structural search method combined with first-principles calculations, we have predicted four novel nitrogen-rich aluminum nitrides C2/m-AlN6, Cm-Al2N7, C2-Al2N7 and P1-AlN7. Nitrogen atoms polymerize into infinite chains in C2/m-AlN6, C2-Al2N7 and P1-AlN7 structures and form N3 chains and N4 rings in Cm-Al2N7. C2/m-AlN6 is stable in the pressure range from 30 to 80 GPa and Cm-Al2N7, C2-Al2N7 and P1-AlN7 are metastable in the pressure ranges of 35–65, 65–80 and 41–80 GPa, respectively. The present study predicts that C2/m-AlN6 has a superconducting transition temperature of 18.9 K at 0 GPa and can be quenched and recovered under ambient conditions. The energy densities of C2/m-AlN6, Cm-Al2N7, C2-Al2N7 and P1-AlN7 compounds are expected to be 4.80, 4.59, 5.46 and 5.59 kJ g−1, respectively, due to their high nitrogen content, indicating that they have potential to be high-energy density materials. The calculated Vickers hardness of C2/m-AlN6, Cm-Al2N7, Cm-Al2N7 and P1-AlN7 is 43.86, 39.32, 63.96 and 33.58 GPa, respectively, showing that the novel nitrogen-rich aluminum nitrides are potential superhard materials as well. This study may encourage further experimental exploration of high N content superhard or high-energy density nitrides.

Graphical abstract: Pressure-induced novel nitrogen-rich aluminum nitrides: AlN6, Al2N7 and AlN7 with polymeric nitrogen chains and rings

Back to tab navigation

Supplementary files

Article information


Submitted
08 Mar 2021
Accepted
05 May 2021
First published
05 May 2021

Phys. Chem. Chem. Phys., 2021,23, 12350-12359
Article type
Paper

Pressure-induced novel nitrogen-rich aluminum nitrides: AlN6, Al2N7 and AlN7 with polymeric nitrogen chains and rings

H. Du, Y. Ge, J. Zhu, W. Guo and Y. Yao, Phys. Chem. Chem. Phys., 2021, 23, 12350
DOI: 10.1039/D1CP01027A

Social activity

Search articles by author

Spotlight

Advertisements