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Diffusion of oxygen in nickel: A variable charge molecular dynamics study

✍ Scribed by S. Garruchet; O. Politano; P. Arnoux; V. Vignal

Publisher: Elsevier Science
Year: 2010
Tongue: English
Weight: 991 KB
Volume: 150
Category: Article
ISSN: 0038-1098
DOI: 10.1016/j.ssc.2009.12.012

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✦ Synopsis

Variable charge molecular dynamics have been performed to study the diffusion mechanisms of oxygen atoms (O) in nickel (Ni) in the temperature range 950 K-1600 K. It is observed that oxygen does not diffuse via jumps of oxygen through interstitial sites but via a vacancy diffusion mechanism. The oxygen diffusivity can be well described by an Arrhenius law over the temperature range considered. The oxygen diffusion coefficient has been analysed and indicates a value of E a = 1.99 eV for the activation energy and D 0 = 39.2 cm 2 s -1 for the pre-exponential factor. Our numerical results were compared with a compilation of experimental and theoretical studies, and exhibit a good agreement with the previous approaches.

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