Hydrogen migration in palladium: First-principles calculations

被引：0
|
作者：
Yu. M. Koroteev
O. V. Gimranova
I. P. Chernov
机构：
[1] National Research Tomsk Polytechnic University,Institute of Strength Physics and Materials Science, Siberian Branch
[2] Russian Academy of Sciences,undefined
来源：
Physics of the Solid State | 2011年 / 53卷
关键词：
Hydrogen Atom; Palladium; Saddle Point; Interstitial Site; Lattice Relaxation;
D O I：
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中图分类号：
学科分类号：
摘要：
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.
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