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Potential new candidates for hard materials within the ternary XC₃N₃ (X = B, Al, Ga) stoichiometry

Betranhandy, E., Matar, S.F., Weihrich, Richard and Demazeau, G. (2004) Potential new candidates for hard materials within the ternary XC₃N₃ (X = B, Al, Ga) stoichiometry. Comptes Rendus Chimie 7 (5), pp. 529-535.

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Abstract

Starting from formerly investigated graphitic like C3N4, selective substitution of nitrogen with boron led to model structures for the experimentally observed BC3N3 stoichiometry. Similar investigations were extended to the 2nd- and 3rd-period elements Al and Ga. Geometry optimisation and studies of the electronic properties were carried out using the pseudo-potential (VASP) method in the ...

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Item type:Article
Date:2004
Institutions:Chemistry and Pharmacy > Institut für Anorganische Chemie > Arbeitskreis Dr. Richard Weihrich
Identification Number:
ValueType
10.1016/j.crci.2004.01.009DOI
Keywords:Hard materials; Light elements; Bulk modulus; DFT; LDA; US–PP; ELF
Dewey Decimal Classification:500 Science > 540 Chemistry & allied sciences
Status:Published
Refereed:Yes, this version has been refereed
Created at the University of Regensburg:Yes
Item ID:13920
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