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

Publikation: Beitrag in FachzeitschriftArtikelForschungBegutachtung

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.

OriginalspracheEnglisch
Aufsatznummer127491
Seitenumfang10
FachzeitschriftSurface & coatings technology
Jahrgang422.2021
Ausgabenummer25 September
Frühes Online-Datum24 Juli 2021
DOIs
PublikationsstatusVeröffentlicht - 25 Sept. 2021

Bibliographische Notiz

Funding Information:
GKN and DH highly acknowledge the financial support through the joined project of the Austrian Science Fund (FWF, project number I 4059-N36 ) and the Czech Science Foundation (project number 19-29679L ). MNP gratefully acknowledges the financial support under the scope of the COMET program within the K2 Center “Integrated Computational Material, Process and Product Engineering (IC-MPPE)” (Project No 859480 ). This program is supported by the Austrian Federal Ministries for Climate Action, Environment, Energy, Mobility, Innovation and Technology (BMK) and for Digital and Economic Affairs (BMDW), represented by the Austrian research funding association (FFG), and the federal states of Styria, Upper Austria and Tyrol. The computational results presented have been achieved in part using the Vienna Scientific Cluster (VSC). VESTA [ 69 ] and pymatgen [ 70 ] packages were used to visualize and process the structures.

Funding Information:
GKN and DH highly acknowledge the financial support through the joined project of the Austrian Science Fund (FWF, project number I 4059-N36) and the Czech Science Foundation (project number 19-29679L). MNP gratefully acknowledges the financial support under the scope of the COMET program within the K2 Center ?Integrated Computational Material, Process and Product Engineering (IC-MPPE)? (Project No 859480). This program is supported by the Austrian Federal Ministries for Climate Action, Environment, Energy, Mobility, Innovation and Technology (BMK) and for Digital and Economic Affairs (BMDW), represented by the Austrian research funding association (FFG), and the federal states of Styria, Upper Austria and Tyrol. The computational results presented have been achieved in part using the Vienna Scientific Cluster (VSC). VESTA [69] and pymatgen [70] packages were used to visualize and process the structures.

Publisher Copyright:
© 2021 The Author(s)

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