First-principles phase diagram calculations for the rocksalt-structure quasibinary systems TiN-ZrN, TiN-HfN and ZrN-HfN.

ABSTRACT: We have studied the phase equilibria of three ceramic quasibinary systems Ti_1-x Zr _x N, Ti_1-x Hf _x N and Zr_1-x Hf _x N (0  ⩽  x  ⩽  1) with density functional theory, cluster expansion and Monte Carlo simulations. We predict consolute temperatures (T _C), at which miscibility gaps close, for Ti_1-x Zr _x N to be 1400 K, for Ti_1-x Hf _x N to be 700 K, and below 200 K for Zr_1-x Hf _x N. The asymmetry of the formation energy ΔE _f(x) is greater for Ti_1-x Hf _x N than Ti_1-x Zr _x N, with less solubility on the smaller cation TiN-side, and similar asymmetries were predicted for the corresponding phase diagram

SUBMITTER: Liu ZT 

PROVIDER: S-EPMC5508868 | biostudies-literature | 2017 Jan

REPOSITORIES: biostudies-literature