First principles search of hard materials within the Si-C-N ternary sytem

Emmanuel Betranhandy (1) , Louis Capou (1) , Samir F. Matar (1) , Charbel El-Kfoury (2)

1 ICMCB - Institut de Chimie de la Matière Condensée de Bordeaux
2 Faculté de génie – section II

Starting from C3N4 and Si3N4 stoichiometries and from the pseudocubic model structure of the former, intermediate phases SiC2N4 and Si2CN4 are proposed and geometry optimised within density functional built pseudopotential method using both local density (LDA) and generalised gradient approximations (GGA)...

Keywords: Hard materials; DFT; LDA; GGA; Ultra-soft pseudopotentials; ASW; ELF

Domains: Material chemistry

Emmanuel Betranhandy, Louis Capou, Samir F. Matar, Charbel El-Kfoury. First principles search of hard materials within the Si-C-N ternary sytem. Solid Solid Sciences, 2004, 6 (4), pp.315-323. ⟨10.1016/j.solidstatesciences.2004.01.010⟩. ⟨hal-00138443⟩