TY - JOUR

T1 - Pressure- and temperature-dependent diffusion from first-principles: A case study of V and Ti in a TiN matrix

AU - Nayak, Ganesh Kumar

AU - Popov, Maxim N.

AU - Holec, David

N1 - Publisher Copyright: © 2021 The Author(s)

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.

UR - http://www.scopus.com/inward/record.url?scp=85111075568&partnerID=8YFLogxK

U2 - 10.1016/j.surfcoat.2021.127491

DO - 10.1016/j.surfcoat.2021.127491

M3 - Article

VL - 422.2021

JO - Surface & coatings technology

JF - Surface & coatings technology

SN - 0257-8972

IS - 25 September

M1 - 127491

ER -