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Novel High Pressure Structures of Polymeric Nitrogen

Ma, Yanming and Oganov, Artem R. and Li, Zhenwei and Xie, Yu and Kotakoski, Jani (2009):
Novel High Pressure Structures of Polymeric Nitrogen.
In: Phys. Rev. Lett., American Physical Society, pp. 065501-1, 102, (6), [Online-Edition: http://prl.aps.org/abstract/PRL/v102/i6/e065501],
[Article]

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 P2(1)2(1)2(1) structure (> 320 GPa). 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.

Item Type: Article
Erschienen: 2009
Creators: Ma, Yanming and Oganov, Artem R. and Li, Zhenwei and Xie, Yu and Kotakoski, Jani
Title: Novel High Pressure Structures of Polymeric Nitrogen
Language: English
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 P2(1)2(1)2(1) structure (> 320 GPa). 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.

Journal or Publication Title: Phys. Rev. Lett.
Volume: 102
Number: 6
Publisher: American Physical Society
Divisions: 11 Department of Materials and Earth Sciences > Material Science > Materials Modelling
11 Department of Materials and Earth Sciences > Material Science
11 Department of Materials and Earth Sciences
Date Deposited: 28 Feb 2012 14:48
Official URL: http://prl.aps.org/abstract/PRL/v102/i6/e065501
Identification Number: doi:10.1103/PhysRevLett.102.065501
Related URLs:
Funders: Y. M. is thankful for the financial support from the China 973 Program under Grant No. 2005CB724400, the National Natural Science Foundation of China under grant No. 10874054, the NSAF of China under Grant No. 10676011,, and the 2007 Cheung Kong Scholars Programme of China., Y. M. and ARO gratefully acknowledge financial support from the Swiss National Science Foundation (grant 200021-111847/1)., J. K. wants to acknowledge the JSC, Ju¨lich and the CSC, Johann Wolfgang Goethe- University, Frankfurt, for grants of computer time as well as the Deutsche Forschungsgemeinschaft for support through project No. AL 578/3-1.
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