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.
@article{arxiv.cond-mat/0203423,
title = {Possible complete miscibility of $(BN)_x(C_2)_{1-x}$ alloys},
author = {Jin-Cheng Zheng and Hui-Qiong Wang and A. T. S. Wee and C. H. A. Huan},
journal= {arXiv preprint arXiv:cond-mat/0203423},
year = {2009}
}