First Principle Calculations of Diffusion Barriers for Hydrogen in α-Zirconium

Leonid A. Svyatkin; Yury M. Koroteev; Ivan P. Chernov

doi:10.4028/www.scientific.net/AMR.1084.133

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First Principle Calculations of Diffusion Barriers for Hydrogen in α-Zirconium

Abstract:

The results of ab initio calculations of diffusion barriers for a hydrogen atom in zirconium α phase have been presented. The potential barrier and length of the jumps have been obtained for all possible directions of hydrogen diffusion. Also the influence of local lattice distortion caused by the presence of impurity on the height and shape of the barriers has been studied in this work.

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Periodical:

Advanced Materials Research (Volume 1084)

Pages:

133-137

DOI:

https://doi.org/10.4028/www.scientific.net/AMR.1084.133

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Online since:

January 2015

Authors:

Leonid A. Svyatkin*, Yury M. Koroteev, Ivan P. Chernov

Keywords:

Ab Initio Calculation, Hydrogen Diffusion, Zirconium

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