Effect of lattice strain on hydrogen diffusion in Pd: A density functional theory study
Artikel i vetenskaplig tidskrift, 2011

The density functional theory is used to study the effect of lattice strain on hydrogen diffusion in Pd. The activation energy for this process is found to increase dramatically with increasing compressive lattice strain. In particular, the activation energy is close to double for an isotropic compression of 5% both in the alpha and beta phases. For tensile strain, the activation energy is instead decreased. This finding has important consequences for the interpretation of various kinetic processes occurring with participation of hydrogen and other interstitial atoms in macroscopic solid samples and nanoparticles.

generalized gradient approximation

metals

thermodynamics

surfaces

systems

stress

Författare

Henrik Grönbeck

Chalmers, Teknisk fysik, Kemisk fysik

Kompetenscentrum katalys (KCK)

Vladimir Zhdanov

Kompetenscentrum katalys (KCK)

Chalmers, Teknisk fysik, Kemisk fysik

Physical Review B - Condensed Matter and Materials Physics

1098-0121 (ISSN)

Vol. 84

Styrkeområden

Nanovetenskap och nanoteknik

Energi

Materialvetenskap

Ämneskategorier

Fysik

Fundament

Grundläggande vetenskaper

Infrastruktur

C3SE (Chalmers Centre for Computational Science and Engineering)

DOI

10.1103/PhysRevB.84.052301