Possible complete miscibility of (BN)ₓ(C₂)₁₋ₓ alloys
Zheng, Jin-Cheng · Wang, Hui-Qiong · Wee, A. T. S. · Huan, C. H. A.
Original · EN
The stabilities of (BN)ₓ(C₂)₁₋ₓ alloys and related superlattices are investigated by ab initio pseudopotential calculations. We find that the (BN)₁/(C₂)₁ superlattices in (111) orientations have the lowest formation energy among many short-range ordered BNC₂ structures due to the smallest number of B-C and C-N bonds. Based on the calculated formation energies at several compositions and for various ordered structures and assuming thermodynamic equilibrium, the solid solution phase diagram of (BN)ₓ(C₂)₁₋ₓ alloys is constructed. We find that the complete miscibility of (BN)ₓ(C₂)₁₋ₓ alloys is possible, which is in contrast with previous theoretical predictions but in agreement with experimental reports.
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