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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.
The anharmonic phenomena in Zirconium Hydrides and Deuterides, including {epsilon}-ZrH2, {gamma}-ZrH, and {gamma}-ZrD, have been investigated from aspects of inelastic neutron scattering (INS) and lattice dynamics calculations within the framework of
Ba2Ti2Fe2As4O is a self-doped superconductor exhibiting a Tc ~ 21.5 K and containing, distinctively with respect to other Fe-based superconductors, not only [Fe2As2] layers but also conducting [Ti2O] sheets. This compound exhibits a transition at T*
Sodium niobate (NaNbO3) exhibits most complex sequence of structural phase transitions in perovskite family and therefore provides as excellent model system for understanding the mechanism of structural phase transitions. We report temperature depend
We have performed quasielastic and inelastic neutron scattering (QENS and INS) measurements from 300 K to 1173 K to investigate the Na-diffusion and underlying host dynamics in Na2Ti3O7. The QENS data show that the Na atoms undergo localized jumps up
The theory of incoherent nuclear resonant scattering of synchrotron radiation accompanied by absorption or emission of phonons in a crystal lattice is developed. The theory is based on the Maxwells equations and time-dependent quantum mechanics under