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.