Abstract
The supercell Pd16H 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.
| Original language | English |
|---|---|
| Pages (from-to) | 896-900 |
| Number of pages | 5 |
| Journal | Physics of the Solid State |
| Volume | 53 |
| Issue number | 5 |
| DOIs | |
| Publication status | Published - May 2011 |
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ASJC Scopus subject areas
- Condensed Matter Physics
- Electronic, Optical and Magnetic Materials
Cite this
Hydrogen migration in palladium : First-principles calculations. / Koroteev, Yury Mikhaylovich; Gimranova, O. V.; Chernov, I. P.
In: Physics of the Solid State, Vol. 53, No. 5, 05.2011, p. 896-900.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - Hydrogen migration in palladium
T2 - First-principles calculations
AU - Koroteev, Yury Mikhaylovich
AU - Gimranova, O. V.
AU - Chernov, I. P.
PY - 2011/5
Y1 - 2011/5
N2 - The supercell Pd16H 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.
AB - The supercell Pd16H 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.
UR - http://www.scopus.com/inward/record.url?scp=79955717137&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=79955717137&partnerID=8YFLogxK
U2 - 10.1134/S1063783411050143
DO - 10.1134/S1063783411050143
M3 - Article
AN - SCOPUS:79955717137
VL - 53
SP - 896
EP - 900
JO - Physics of the Solid State
JF - Physics of the Solid State
SN - 1063-7834
IS - 5
ER -