Comparison and stability of the low-index surfaces of c-BN by first-principles

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

“…Figure 4 shows the surface energies of different cBN singlecrystal models as a function of the N chemical potential in its allowed range. e calculated (110) surface energy was 0.175 eV/Å 2 in this work, which is in good agreement with the calculation results in [14][15][16]. Figure 4 shows that all lower surface energies of cBN single crystals are well consistent with those reported in previous theoretical studies [15].…”

“…e calculated (110) surface energy was 0.175 eV/Å 2 in this work, which is in good agreement with the calculation results in [14][15][16]. Figure 4 shows that all lower surface energies of cBN single crystals are well consistent with those reported in previous theoretical studies [15]. e accuracy of the calculated cBN surface energy results ensures the validity of the calculation method used in the present study.…”

“…Brillouin zone sampling was set with the 9 × 9 × 1 k-point Monkhorst Pack grid meshes for all surfaces and with 9 × 9 × 3, 9 × 9 × 9, and 9 × 9 × 8 k-points for hBN, cBN, and Li 3 BN 2 bulks, respectively. For Perdew-Burke-Ernzerhof (PBE) calculations, the lattice constants used were as follows: a � 2.505Å and c � 6.601Å for hBN, a � 3.615Å for cBN, and a � 4.643Å and c � 5.259Å for Li 3 BN 2 [14,15]. Symmetrically repeated slabs were adopted to avoid artificial charge transfer.…”

“…However, the first-principle calculations based on the density functional theory became the most successful method and were applied widely in material calculations [12,13]. e most stable surface of cBN crystals has been reported in detail using the CASTEP code [14,15]. Meanwhile, the analysis about properties of (110) surfaces of cBN crystals has been discussed systematically [16].…”