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Structure and stability of non-molecular nitrogen at ambient pressure

Nordlund, K. and Krasheninnikov, A. and Juslin, N. and Nord, J. and Albe, K. (2004):
Structure and stability of non-molecular nitrogen at ambient pressure.
In: Europhys. Lett., IOP Publishing, pp. 400-406, 65, (3), [Online-Edition: http://iopscience.iop.org/0295-5075/65/3/400/],
[Article]

Abstract

Non-molecular solid nitrogen, metastable even at zero pressure and low temperature, was recently manufactured by Eremets et al. (Nature 411 (2001) 173) and investigated with respect to its pressure stability. In this study we present analytical potential molecular-dynamics simulations that allow reproducing all the stages of the experiment. The bonding structure and energetics of the N polymeric state obtained from the dynamical simulations are verified to be reasonable using a plane-wave ab initio method. We predict that the metastable low-pressure phase has predominantly 3-folded bonded atoms in a disordered configuration. The energy accumulated in the metastable phase is about 1 eV/atom.

Item Type: Article
Erschienen: 2004
Creators: Nordlund, K. and Krasheninnikov, A. and Juslin, N. and Nord, J. and Albe, K.
Title: Structure and stability of non-molecular nitrogen at ambient pressure
Language: English
Abstract:

Non-molecular solid nitrogen, metastable even at zero pressure and low temperature, was recently manufactured by Eremets et al. (Nature 411 (2001) 173) and investigated with respect to its pressure stability. In this study we present analytical potential molecular-dynamics simulations that allow reproducing all the stages of the experiment. The bonding structure and energetics of the N polymeric state obtained from the dynamical simulations are verified to be reasonable using a plane-wave ab initio method. We predict that the metastable low-pressure phase has predominantly 3-folded bonded atoms in a disordered configuration. The energy accumulated in the metastable phase is about 1 eV/atom.

Journal or Publication Title: Europhys. Lett.
Volume: 65
Number: 3
Publisher: IOP Publishing
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 14:07
Official URL: http://iopscience.iop.org/0295-5075/65/3/400/
Identification Number: doi:10.1209/epl/i2003-10087-1
Related URLs:
Funders: The research was supported by the Academy of Finland under projects No. 46788, 48751 and 51585.
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