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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), pp. 033201-1-033201-4. APS, ISSN 0163-1829,
[Article]

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.

Item Type: Article
Erschienen: 2003
Creators: Lowther, J. ; Amkreutz, M. ; Frauenheim, Th. ; Kroke, E. ; Riedel, R.
Title: Potential ultrahard nitride materials containing silicon, carbon and nitrogen
Language: English
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.

Journal or Publication Title: Physical Review B
Journal volume: 68
Number: 3
Publisher: APS
Divisions: 11 Department of Materials and Earth Sciences > Material Science > Dispersive Solids
11 Department of Materials and Earth Sciences > Material Science
11 Department of Materials and Earth Sciences
Date Deposited: 23 Apr 2012 09:32
Official URL: http://dx.doi.org/10.1103/PhysRevB.68.033201
Identification Number: doi:10.1103/PhysRevB.68.033201
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