Effect of lattice strain on hydrogen diffusion in Pd: A density functional theory study
Journal article, 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

Author

Henrik Grönbeck

Chalmers, Applied Physics, Chemical Physics

Competence Centre for Catalysis (KCK)

Vladimir Zhdanov

Competence Centre for Catalysis (KCK)

Chalmers, Applied Physics, Chemical Physics

Physical Review B - Condensed Matter and Materials Physics

1098-0121 (ISSN)

Vol. 84 5

Areas of Advance

Nanoscience and Nanotechnology

Energy

Materials Science

Subject Categories

Physical Sciences

Roots

Basic sciences

Infrastructure

C3SE (Chalmers Centre for Computational Science and Engineering)

DOI

10.1103/PhysRevB.84.052301

More information

Created

10/8/2017