Possible complete miscibility of $(BN)_x(C_2)_{1-x}$ alloys

Details Possible complete miscibility of $(BN)_x(C_2)_{1-x}$ alloys Possible complete miscibility of $(BN)_x(C_2)_{1-x}$ alloys

2002-03-21

arxiv.org/abs/cond-mat/0203423v2

Physical Review B, 66(9), 092104 (2002)

Physics

Condensed Matter

Materials Science

6 pages, 3 figures

Scientific paper

10.1103/PhysRevB.66.092104

The stabilities of $(BN)_x(C_2)_{1-x}$ alloys and related superlattices are investigated by ab initio pseudopotential calculations. We find that the $(BN)_1/(C_2)_1$ superlattices in (111) orientations have the lowest formation energy among many short-range ordered $BNC_2$ 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 $(BN)_x(C_2)_{1-x}$ alloys is constructed. We find that the complete miscibility of $(BN)_x(C_2)_{1-x}$ alloys is possible, which is in contrast with previous theoretical predictions but in agreement with experimental reports.

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