Lowther, J. ; Amkreutz, M. ; Frauenheim, Th. ; Kroke, E. ; Riedel, R. (2003)
Potential ultrahard nitride materials containing silicon, carbon and nitrogen.
In: Physical Review B, 68 (3)
doi: 10.1103/PhysRevB.68.033201
Artikel, Bibliographie
Kurzbeschreibung (Abstract)
Using ab initio and self-consistent-charge density functional based tight-binding electronic structure calculations the possibility that a recently synthesized layered structure of Si2CN4 can lead to superhard structures in the spinel or the b phase is discussed. Both methods show that extensive compression of the layered phase leads to an abrupt breakdown of the N-C-N bonds. The compressed volume at which this occurs is above the volume belonging to the predicted transition pressures at which the layered phase and b phases can coexist simultaneously. Kinetic factors are important in all cases.
| Typ des Eintrags: | Artikel |
|---|---|
| Erschienen: | 2003 |
| Autor(en): | Lowther, J. ; Amkreutz, M. ; Frauenheim, Th. ; Kroke, E. ; Riedel, R. |
| Art des Eintrags: | Bibliographie |
| Titel: | Potential ultrahard nitride materials containing silicon, carbon and nitrogen |
| Sprache: | Englisch |
| Publikationsjahr: | 2 Juli 2003 |
| Verlag: | APS |
| Titel der Zeitschrift, Zeitung oder Schriftenreihe: | Physical Review B |
| Jahrgang/Volume einer Zeitschrift: | 68 |
| (Heft-)Nummer: | 3 |
| DOI: | 10.1103/PhysRevB.68.033201 |
| Kurzbeschreibung (Abstract): | Using ab initio and self-consistent-charge density functional based tight-binding electronic structure calculations the possibility that a recently synthesized layered structure of Si2CN4 can lead to superhard structures in the spinel or the b phase is discussed. Both methods show that extensive compression of the layered phase leads to an abrupt breakdown of the N-C-N bonds. The compressed volume at which this occurs is above the volume belonging to the predicted transition pressures at which the layered phase and b phases can coexist simultaneously. Kinetic factors are important in all cases. |
| Fachbereich(e)/-gebiet(e): | 11 Fachbereich Material- und Geowissenschaften > Materialwissenschaft > Fachgebiet Disperse Feststoffe 11 Fachbereich Material- und Geowissenschaften > Materialwissenschaft 11 Fachbereich Material- und Geowissenschaften |
| Hinterlegungsdatum: | 23 Apr 2012 09:32 |
| Letzte Änderung: | 05 Mär 2013 10:00 |
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