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