Nanoscale-hydride formation at dislocations in palladium: Ab initio theory and inelastic neutron scattering measurements

Published

May 31, 2011

Author(s)

Dallas R. Trinkle, Hyunsu Ju, Brent J. Heuser, Terrence J. Udovic

Abstract

Hydrogen arranges at dislocations in palladium to form nanoscale hydrides, changing the vibrational spectra. An ab initio hydrogen potential energy model versus Pd neighbor distances allow us to predict the vibrational excitations for H from absolute zero up to room temperature adjacent to a partial dislocation and with strain. Using the equilibrium distribution of hydrogen with temperature, we predict excitation spectra to explain new inelastic neutron-scattering measurements. At 0K, dislocation cores trap H to form nanometer-sized hydrides, while increased temperature dissolves the hydrides and disperses H throughout bulk Pd.

Citation

Physical Review Letters

Volume

83

Issue

17

Pub Type

Journals

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Keywords

Ab initio, Cottrell atmosphere, dislocation, hydride, inelastic neutron scattering, neutron scattering, palladium, strain field, vibrational spectroscopy

Citation

Trinkle, D. , Ju, H. , Heuser, B. and Udovic, T. (2011), Nanoscale-hydride formation at dislocations in palladium: Ab initio theory and inelastic neutron scattering measurements, Physical Review Letters, [online], https://tsapps.nist.gov/publication/get_pdf.cfm?pub_id=907434 (Accessed October 8, 2025)