Pressure- and temperature-dependent diffusion from first-principles: A case study of V and Ti in a TiN matrix
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- Materials Center Leoben Forschungs GmbH
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.
Details
| Original language | English |
|---|---|
| Article number | 127491 |
| Number of pages | 10 |
| Journal | Surface & coatings technology |
| Volume | 422.2021 |
| Issue number | 25 September |
| Early online date | 24 Jul 2021 |
| DOIs | |
| Publication status | Published - 25 Sept 2021 |
