JOURNAL ARTICLE

New high-pressure phases of nitrogen-rich Zr–N compounds.

  • Published In: International Journal of Modern Physics C: Computational Physics & Physical Computation, 2026, v. 37, n. 3. P. 1 1 of 3

  • Database: Academic Search Ultimate 2 of 3

  • Authored By: Zhang, Yanfeng; Zhang, Jie; Wang, Xianlong 3 of 3

Abstract

The stoichiometries and crystal structures of Zr–N system at high pressure are systematically investigated based on the first-principles method and the evolutionary algorithm. Three nitrogen-rich compounds containing polymeric nitrogen are identified, including P 1 ¯ -ZrN6, C 2 ∕ m -ZrN12, and P 1 -ZrN12. These phases exhibit a variety of polymeric nitrogen configurations, including N14 ring-based layers and armchair-N chains. P 1 ¯ -ZrN6 and C 2 ∕ m -ZrN12 stand out as prospective high-energy density materials with energy densities of 3.39 kJ/g and 3.22 kJ/g. Their explosive properties are remarkable, with detonation pressures 5–8 times that of TNT (19 GPa) and a velocity 1–2 times that of TNT (6.90 km/s). The stability of these Zr–N compounds is attributed to the interplay between strong N–N covalent and weak ionic Zr–N interactions. [ABSTRACT FROM AUTHOR]

Additional Information

  • Source:International Journal of Modern Physics C: Computational Physics & Physical Computation. 2026/03, Vol. 37, Issue 3, p1
  • Document Type:Article
  • Subject Area:Chemistry
  • Publication Date:2026
  • ISSN:0129-1831
  • DOI:10.1142/S0129183125500834
  • Accession Number:189523123
  • Copyright Statement:Copyright of International Journal of Modern Physics C: Computational Physics & Physical Computation is the property of World Scientific Publishing Company and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)

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