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Nonmetal Ordering In Tic1-Xnx: Ground-State Structure And The Effects Of Finite Temperature, Gus L. W. Hart, Brian Kolb

Faculty Publications

The TiC1-xNx system has long been prized in industry because of its desirable thermodynamic and hardness characteristics. Previous studies have not produced comprehensive results describing the ordering tendencies of TiC1-xNx at any temperature. We apply the mixed-basis cluster expansion and Monte Carlo methods to the problem and find a fascinating array of ground-state structures occurring at precise nitrogen-concentration intervals of ∆x=1/16 and related to each other by simple (201) quasisuperlattice motifs. Thermodynamic Monte Carlo results indicate that the critical ordering temperatures at all concentrations are well below room temperature. short-range ordering develops at T ≈ 800 K and exhibits the …