The Analysis of the Transformation Mechanism of cBN Crystals with the First-Principle Calculation

Figure 3

Schematic view of supercells for Li₃BN₂ along the <001> axis: (a) (001) slab with 9 layers, (b) (100) slab with 15 layers, and (c) (110) slab with 11 layers. The gray and blue spheres represent B and N atoms, respectively, and the big pink spheres represent Li atoms.

(a)

(b)

(c)