Prediction of Local Properties of Metal Hydrides using Neutron Compton Scattering

DOI

We request time on VESUVIO to measure group-I metal hydrides NaH, KH, RbH, and CsH. These metal hydrides will be measured to fit the proton and metal recoil peaks extracted from Neutron Compton Scattering data by means of Gram-Chralier (GC) expansions. The standard deviations of the proton momentum distribution will be fitted in addition to higher moments such as the excess kurtosis of the proton and metal momentum distributions. Moreover, the magnitude of final-state effects (FSE) k will be fitted as a function of the magnitude of the momentum transfer for protons and metal nuclei. These NCS observables will be correlated to systematic changes in electronegativity, ionic radii, lattice energy, mean bond enthalpy, and standard enthalpy of formation. Ab initio predictions of these Compton observables by means of plane wave DFT (PW-DFT) will be calculated using the package CASTEP.

Identifier
DOI https://doi.org/10.5286/ISIS.E.49919793
Metadata Access https://icatisis.esc.rl.ac.uk/oaipmh/request?verb=GetRecord&metadataPrefix=oai_datacite&identifier=oai:icatisis.esc.rl.ac.uk:inv/49919793
Provenance
Creator Dr Matthew Krzystyniak; Professor Felix Fernandez-Alonso; Dr Selena Richards; Dr Andrew Seel
Publisher ISIS Neutron and Muon Source
Publication Year 2017
Rights CC-BY Attribution 4.0 International; https://creativecommons.org/licenses/by/4.0/
OpenAccess true
Contact isisdata(at)stfc.ac.uk
Representation
Resource Type Dataset
Discipline Photon- and Neutron Geosciences
Temporal Coverage Begin 2014-05-08T23:00:00Z
Temporal Coverage End 2014-05-14T23:00:00Z