English (United Kingdom)

https://curated-unify.zendy.io/wp-json/zendy-region/v1/featured_content/oa?rat=en

https://curated-unify.zendy.io/wp-json/zendy-region/v1/highlighted_journal/

Global: Zendy Plus annual

Presents the access of premium content as premium feature

Premium Content

Presents the keyphrase highlighting as premium feature

Keyphrase Highlighting

Presents the summarisation as premium feature

Summarisation

Insights

Presents the pdf analysis as premium feature

PDF Analysis

Presents the zaia usage as premium feature

ZAIA

Global: Zendy Plus monthly

Global: Zendy Tools annual

Global: Zendy Tools monthly

Global: Zendy Free Plan

Inelastic neutron scattering (INS) spectra of hydrogen in face-centered cubicpalladium have been calculated taking into account nuclear quantum effects(NQE) at finite temperatures. The calculations were performed usingsemiclassical Brownian chain molecular dynamics [J. Comput. Chem. 43, 1864(2022)] and artificial neural network potentials with an accuracy ofgeneralized gradient approximation of density functional theory. The calculatedspectra are in good agreement with experimental spectra with respect to thepeak positions and intensities corresponding to the fundamental tone and thefirst overtone of the vibrational excitation of hydrogen atoms. These resultsdiffer significantly from those of classical molecular dynamics, indicatingthat NQE plays an essential role in the correct estimation of the INS spectrum.Importantly, the NQE acts as a blue-shift of the INS spectrum for hydrogen inthe octahedral site, due to strong anharmonic vibrations of hydrogen on thepotential surface with even symmetry. The calculated peak shifts associatedwith Pd lattice distortion were also in agreement with experimental results.

Inelastic Neutron Scattering of Hydrogen in Palladium Studied by Semiclassical Dynamics