Physics – Condensed Matter – Materials Science
Scientific paper
2011-04-19
Phys. Rev. B 83, 174116 (2011)
Physics
Condensed Matter
Materials Science
16 pages, 3 figures
Scientific paper
10.1103/PhysRevB.83.174116
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 allows 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 incoherent 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.
Heuser Brent J.
Ju Hyunsu
Trinkle Dallas R.
Udovic Terrence J.
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