This article is cited in 15 papers

Metals

Hydrogen migration in palladium: First-principles calculations

Yu. M. Koroteev^ab, O. V. Gimranova^a, I. P. Chernov<sup>a

a</sup> Tomsk Polytechnic University
^b Institute of Strength Physics and Materials Science, Siberian Branch of the Russian Academy of Sciences, Tomsk

Abstract: The supercell Pd$_{16}$H has been investigated in order to describe the hydrogen migration in the palladium lattice, where the hydrogen atom moves between symmetric interstitial sites. Ab initio calculations of the barriers for hydrogen diffusion in relaxed and unrelaxed metal lattices have been performed in the local density approximation, and the charge transfer during motion of hydrogen has been calculated. The conclusion has been drawn that the hydrogen migration in palladium occurs predominantly along the octapore-tetrapore-octapore trajectory.

Received: 20.10.2010

 English version: Physics of the Solid State, 2011, 53:5, 896–900

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