Alloying-related trends in thermal properties of ternary TiN-based nitrides

Abstract

The thermal properties of TiN -based nitrides are studied using first-principles calculations. Bulk modulus, thermal expansion, heat capacity, vibrational entropy and melting point for TiN –X compounds are computed, considering all possible transition-metal solute species X. The calculated properties show clear trends as a function of d-band filling. The results indicate that the largest increase of melting point of TiN is caused by alloying element W. Computed thermal properties for pure TiN are in good agreement with the available experimental and theoretical data.

A first-principles study of structure, elasticity and thermal decomposition of Ti1−xTMxN alloys (TM=Y, Zr, Nb, Hf, and Ta)

“…[48][49][50][51][52]) and theoretical data (Refs. [24][25][26]29,[53][54][55]). Predicted lattice parameters from GGA tend to underestimate the binding of crystals, resulting in larger lattice parameters compared with experimental values.…”

“…[24], X includes Cr, Zr, Nb, V, W, Mo and Al, and in Ref. [25] X covers all the transition metals. In Ref.…”