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

Ganesh Kumar Nayak, Maxim N. Popov, David Holec

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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.

Original languageEnglish
Article number127491
Number of pages10
JournalSurface & coatings technology
Issue number25 September
Early online date24 Jul 2021
Publication statusPublished - 25 Sept 2021

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