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

SURFACE & COATINGS TECHNOLOGY

卷:422

Article

Nayak, Ganesh Kumar¹  Popov, Maxim N.²  Holec, David¹ 

[1] Univ Leoben, Dept Mat Sci, Franz Josef Str 18, A-8700 Leoben, Austria

[2] Mat Ctr Leoben Res GmbH, Roseggerstr 12, A-8700 Leoben, Austria

关键词: Tribological coatings;    Diffusion;    Impurities;    First-principles calculations;   

DOI  :  10.1016/j.surfcoat.2021.127491

来源: Elsevier

【 摘 要 】

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.

【 授权许可】

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