Nanoscale-hydride formation at dislocations in palladium: Ab initio theory and inelastic neutron scattering measurements
Dallas R. Trinkle, Hyunsu Ju, Brent J. Heuser, Terrence J. Udovic
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.
, Ju, H.
, Heuser, B.
and Udovic, T.
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 November 30, 2023)