First-principles calculation of H vibrational excitations at a dislocation core of Pd

Details First-principles calculation of H vibrational excitations at a dislocation core of Pd First-principles calculation of H vibrational excitations at a dislocation core of Pd

2010-08-06

arxiv.org/abs/1008.1256v1

Phys. Rev. B 82, 172101 (2010)

Physics

Condensed Matter

Materials Science

12 pages, 3 figures

Scientific paper

10.1103/PhysRevB.82.172101

Palladium is an ideal system for understanding the behavior of hydrogen in metals. In Pd, H is located both in octahedral sites and in dislocation cores, which act as nanoscale H traps and form Cottrell atmospheres. Adjacent to a dislocation core, H experiences the largest possible distortion in alpha-Pd. Ab initio density-functional theory computes the potential energy for a hydrogen in an octahedral site in alpha-Pd and in a trap site at the core of a partial of an edge dislocation. The Pd partial dislocation core changes the environment for H, distorting the H-Pd bonding which changes the local potential, vibrational spectra, and inelastic form factor for an isolated H atom. The decrease in excitation energy is consistent with experiments, and the calculations predict distortions to the H wavefunction.

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