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Potential ultrahard nitride materials containing silicon, carbon and nitrogen

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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