The relation between TiC(111), SiC(111) surface energies, and the difference of carbon chemical potential .
C/C-terminated top-site-stacking SiC/TiC(111) models alone (110) plane with (a) untwinned and (b) twinned carbon sublattices.
Three stacking sites of C-terminated TiC(111) on C1-terminated TiC(111): (a)center, (b)hollow, and (c)top sites. Five atom layers shown in the views, the up-to-down sequence of atom layers is denoted from the smallest to the largest spheres.
UBER curves for twenty-fourmodels of SiC/TiC(111) with untwinned and twinned carbon sublattices, different stacking sites (center, hollow, and top sites), and interfacial terminations: (a) C/C-terminated; (b) C/Ti-terminated; (c) Si/C-terminated; (d) Si/Ti-terminated.
Valence electron density (electrons/Å3) along (110) plane for four SiC/TiC(111) models with twinned carbon sublattice: (a) C/C-termination with top site stacking (CCT3), (b) C/Ti-termination with hollow site stacking (CTT2), (c) Si/C-termination with top site stacking (SCT3), and (d) Si/Ti-termination with center site stacking (STT1), respectively.
Interfacial energies of SiC/TiC(111) models with respect to the chemical potential difference of carbon : (a) untwinned and (b) twinned carbon sublattices.
PDOS of C/C-terminated top-site β-SiC/TiC(111) (model CCT3), the vertical solid line indicates Fermi level.
Lattice constants (a and/or c), volume per atom (V 0), elastic constants (C ij), and bulk modulus (B) of bulk β-SiC and TiC.
Convergence tendencies of the cleavage energy (γ cl) for TiC(111) and SiC(111) with respect to the atom layers, all data are in unit ofJ/m2.
TiC(111) surface relaxations as a function of termination and slab thickness (change of the interlayer spacing Δij as a percentage of the spacing in the bulk).
Interfacial distance (d 0 and d eq), adhesion work (W ad) obtained with two different methods (UBER and fully relaxation), and interfacial energy (γ int), distance of interfacial atom pairs (Δ) for fully relaxed interfaces.
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