Novel High Pressure Structures of Polymeric Nitrogen

Yanming Ma, Artem R. Oganov, Zhenwei Li, Yu Xie, and Jani Kotakoski
Phys. Rev. Lett. 102, 065501 – Published 9 February 2009

Abstract

The search for the stable monatomic forms of solid nitrogen is of great importance in view of its potential application as a high-energy-density material. Based on the results of evolutionary structure searches, we proposed two high-pressure polymeric structures to be stable beyond the stability field of the synthesized cubic gauche structure—the layered Pba2 or Iba2 (188–320 GPa) and the helical tunnel P212121 structure (>320GPa). We rule out the low-temperature stability of the earlier proposed black phosphorus structure. Stability fields of the newly predicted polymorphs are within the reach of current experimental techniques.

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  • Received 4 October 2008

DOI:https://doi.org/10.1103/PhysRevLett.102.065501

©2009 American Physical Society

Authors & Affiliations

Yanming Ma1,2,*, Artem R. Oganov2,3, Zhenwei Li1, Yu Xie1, and Jani Kotakoski4

  • 1National Lab of Superhard Materials, Jilin University, Changchun 130012, People’s Republic of China
  • 2Laboratory of Crystallography, Department of Materials, ETH Zurich, Wolfgang-Pauli-Str. 10, CH-8093 Zurich, Switzerland
  • 3Geology Department, Moscow State University, 119992 Moscow, Russia
  • 4Institut für Materialwissenschaft, Technische Universität Darmstadt, Petersenstrasse 23, D-64287, Germany

  • *Corresponding author. mym@jlu.edu.cn

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Vol. 102, Iss. 6 — 13 February 2009

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