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

Hadley M. Lawler, Dallas R. Trinkle

Research output: Contribution to journalArticlepeer-review

Abstract

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 α-Pd. Ab initio density-functional theory computes the potential energy for a hydrogen in an octahedral site in α-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 wave function.

Original languageEnglish (US)
Article number172101
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume82
Issue number17
DOIs
StatePublished - Nov 18 2010

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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