Pressure- and temperature-dependent diffusion from first-principles: A case study of V and Ti in a TiN matrix

Abstract

We present a first-principles study of pressure- and temperature-dependent diffusion barriers and coefficients for vacancy-mediated and interstitial V impurity and Ti self-diffusion in TiN. The thus obtained diffusion coefficients were fitted with an Arrhenius-type relation yielding pre-exponential coefficients and activation energies. Our results suggest that (i) V diffuses faster than Ti, (ii) vacancy-mediated mechanism is dominating over the interstitial one, and (iii) impact of pressure is much weaker than the impact of temperature. • V diffusion in TiN for knowledge-based design of novel tribological coatings • Pressure decreases diffusion rate, the effect is weaker than impact of temperature. • Vanadium impurities diffuse faster than titanium matrix atoms. • Interstitial diffusion leads to much smaller mass transport than vacancy-mediated.