most citedA fully quantum mechanical calculation of the diffusivity of hydrogen in iron using the tight binding approximation and path integral theory

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cond-mat.mtrl-sci2013★ 23 cited

A fully quantum mechanical calculation of the diffusivity of hydrogen in iron using the tight binding approximation and path integral theory

I. H. Katzarov, A. T. Paxton, D. L. Pashov

We present calculations of free energy barriers and diffusivities as functions of temperature for the diffusion of hydrogen in bcc-Fe. This is a fully quantum mechanical approach s…