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• W2019925069 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 $ensuremath{alpha}text{-Pd}$. Ab initio density-functional theory computes the potential energy for a hydrogen in an octahedral site in $ensuremath{alpha}text{-Pd}$ 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." @default.
• W2019925069 created "2016-06-24" @default.
• W2019925069 creator A5028485573 @default.
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• W2019925069 date "2010-11-18" @default.
• W2019925069 modified "2023-09-23" @default.
• W2019925069 title "First-principles calculation of H vibrational excitations at a dislocation core of Pd" @default.
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• W2019925069 doi "https://doi.org/10.1103/physrevb.82.172101" @default.
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