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
Article, Bibliographie
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. |
| Type of entry: | Bibliographie |
| Title: | Potential ultrahard nitride materials containing silicon, carbon and nitrogen |
| Language: | English |
| Date: | 2 July 2003 |
| Publisher: | APS |
| Journal or Publication Title: | Physical Review B |
| Volume of the journal: | 68 |
| Issue Number: | 3 |
| DOI: | 10.1103/PhysRevB.68.033201 |
| 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. |
| 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 |
| Last Modified: | 05 Mar 2013 10:00 |
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