Possible complete miscibility of (BN)x(C2)1-x alloys
Abstract
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 because of 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.
- Publication:
-
Physical Review B
- Pub Date:
- September 2002
- DOI:
- arXiv:
- arXiv:cond-mat/0203423
- Bibcode:
- 2002PhRvB..66i2104Z
- Keywords:
-
- 71.15.Nc;
- 71.20.Mq;
- 71.20.Nr;
- 71.22.+i;
- Total energy and cohesive energy calculations;
- Elemental semiconductors;
- Semiconductor compounds;
- Electronic structure of liquid metals and semiconductors and their alloys;
- Condensed Matter - Materials Science
- E-Print:
- 6 pages, 3 figures