Pressure- and temperature-dependent diffusion from first-principles: A case study of V and Ti in a TiN matrix
Publikationen: Beitrag in Fachzeitschrift › Artikel › Forschung › (peer-reviewed)
Autoren
Organisationseinheiten
Externe Organisationseinheiten
- 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
| Originalsprache | Englisch |
|---|---|
| Aufsatznummer | 127491 |
| Seitenumfang | 10 |
| Fachzeitschrift | Surface & coatings technology |
| Jahrgang | 422.2021 |
| Ausgabenummer | 25 September |
| Frühes Online-Datum | 24 Juli 2021 |
| DOIs | |
| Status | Veröffentlicht - 25 Sept. 2021 |
