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

doi:10.1016/j.surfcoat.2021.127491

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

Chair of Physical Metallurgy (420)

Materials Center Leoben Forschungs GmbH

Research output: Contribution to journal › Article › Research › peer-review

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.

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	https://doi.org/10.1016/j.surfcoat.2021.127491
Publication status	Published - 25 Sept 2021

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10.1016/j.surfcoat.2021.127491

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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.",

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AU - Nayak, Ganesh Kumar

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AU - Holec, David

PY - 2021/9/25

Y1 - 2021/9/25

N2 - 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.

AB - 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.

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DO - 10.1016/j.surfcoat.2021.127491

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JO - Surface & coatings technology

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IS - 25 September

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ER -

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

Abstract

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