Nordlund, K. ; Krasheninnikov, A. ; Juslin, N. ; Nord, J. ; Albe, K. (2004)
Structure and stability of non-molecular nitrogen at ambient pressure.
In: Europhys. Lett., 65 (3)
doi: 10.1209/epl/i2003-10087-1
Artikel, Bibliographie
Kurzbeschreibung (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.
| Typ des Eintrags: | Artikel |
|---|---|
| Erschienen: | 2004 |
| Autor(en): | Nordlund, K. ; Krasheninnikov, A. ; Juslin, N. ; Nord, J. ; Albe, K. |
| Art des Eintrags: | Bibliographie |
| Titel: | Structure and stability of non-molecular nitrogen at ambient pressure |
| Sprache: | Englisch |
| Publikationsjahr: | 1 Februar 2004 |
| Verlag: | IOP Publishing |
| Titel der Zeitschrift, Zeitung oder Schriftenreihe: | Europhys. Lett. |
| Jahrgang/Volume einer Zeitschrift: | 65 |
| (Heft-)Nummer: | 3 |
| DOI: | 10.1209/epl/i2003-10087-1 |
| URL / URN: | http://iopscience.iop.org/0295-5075/65/3/400/ |
| Kurzbeschreibung (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. |
| Fachbereich(e)/-gebiet(e): | 11 Fachbereich Material- und Geowissenschaften > Materialwissenschaft > Fachgebiet Materialmodellierung 11 Fachbereich Material- und Geowissenschaften > Materialwissenschaft 11 Fachbereich Material- und Geowissenschaften |
| Hinterlegungsdatum: | 28 Feb 2012 14:07 |
| Letzte Änderung: | 25 Apr 2016 08:35 |
| PPN: | |
| Sponsoren: | The research was supported by the Academy of Finland under projects No. 46788, 48751 and 51585. |
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