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First principles phase diagram calculations for the wurtzite-structure systems AlN–GaN, GaN–InN, and AlN–InN
Journal of Applied Physics
First principles phase diagram calculations were performed for the wurtzite-structure quasibinary systems AlN-GaN, GaN-InN, and AlN-InN. Cluster expansion Hamiltonians that excluded, and included, excess vibrational contributions to the free energy, F vib , were evaluated. Miscibility gaps are predicted for all three quasibinaries, with consolute points, ͑X C , T C ͒, for AlN-GaN, GaN-InN, and AlN-InN equal to ͑0.50, 305 K͒, ͑0.50, 1850 K͒, and ͑0.50, 2830 K͒ without F vib , and ͑0.40, 247 K͒,doi:10.1063/1.2372309 fatcat:56jf4jzi2vb5hozm3js4o7jeem