2011/04/19 by Dallas R. Trinkle, Hyunsu Ju, Brent J. Heuser +1
Chemistry · Materials Science · Physics and Astronomy · #Ab initio #Ab initio quantum chemistry methods #Advanced Chemical Physics Studies #Atomic physics #Chemistry #Condensed matter physics #Crystallography #Dislocation #Excitation #Hydride #Hydrogen #Hydrogen Storage and Materials #Inelastic neutron scattering #Inelastic scattering #Materials science #Molecular physics #Molecule #Nanoscopic scale #Nanotechnology #Neutron #Neutron scattering #Nuclear physics #Optics #Palladium #Palladium hydride #Physics #Quantum, superfluid, helium dynamics #Scattering #Spectral line #cond-mat.mtrl-sci #physics.comp-ph
paper · pdf · doi:10.1103/physrevb.83.174116
published as Phys. Rev. B 83, 174116 (2011) · 16 pages, 3 figures
arxiv created 2011/04/19 · openalex publication_date 2011/05/31 · arxiv updated 2011/06/01 · openalex created_date 2016/06/24 · openalex updated_date 2026/08/06
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 0 K, dislocation cores trap H to form nanometer-sized hydrides, while increased temperature dissolves the hydrides and disperses H throughout bulk Pd.