title: Pressure effects on the phase stability of cubic BNC ternary alloys.
abstract: Pressure effects on the phase stability of cubic BNC alloys were examined by Monte Carlo simulations and the cluster expansion technique based on first-principles calculations. At pressure P = 10 GPa, solution energy of neighboring B-N and C-C atoms into diamond and cubic BN are both higher than those at P = 0 GPa, indicating a decrease of solubility in c-BNC under applied pressure. Monte Carlo statistical simulation reveal that the applied pressure decreases solubility limits by almost half of those at P = 0 GPa. This significant decrease can mainly be attributed to the increase of volume with the formation of a c-BNC solid solution. Formation of neighboring B-N bonds decreases volume, while that of second-neighboring B-N increases volume for c-BNC, which naturally increases the stability of c-BN and diamond in the c-BNC solid solution under external pressure.
authors.affiliation: Department of Materials Science and Engineering, Kyoto University, Sakyo, Kyoto 606-8501, Japan.
authors.forename: Koretaka
authors.initials: K
authors.lastname: Yuge