Ab-initio combined the Calphad approach to the phase equilibria in the ternary Ti-Mo-N system

The ternary Ti-Mo-N system is an important material that finds applications as a surface coating, hardener, and wear corrosion protective layer. Knowledge of the phase equilibria, transformations, stabilities this alloy for realizing its potential applications. In paper, formation energies three intermetallic compounds, Mo2N-beta, Mo2N-gamma, MoN-delta, were determined from ab-initio calculations. Next, Calphad approach was applied to thermodynamically model Mo-Ti, Mo-N, Mo-Ti-N systems. obtained Gibbs used calculate diagram thermodynamic properties system. present in good agreement with experimental data reported literature. results work can be foundation future investigations system, well basis practical industrial