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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 ; Demazeau, G.



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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