Phonons from diffraction and normal mode analysis in HMT

DOI

With the overall aim of extending the information derivable in a neutron single crystal diffraction experiment beyond the static structure, we are proposing to perform a multi-temperature study of the model system hexamethylenetetramine (HMT) both in the hydrogenated and deuterated form. Two main aspects will be studied: 1) fitting a model potential that include phonons to the diffuse scattering at 300K and 2) perform a full normal mode analysis on data at 10K, 50K, 120K,180K and 250K to benchmark the ability to carry out a similar analysis using powder data from HRPD. The mean square displacements obtained in single crystal diffraction will also be compared to those derived in neutron Compton scattering on VESUVIO.

Identifier
DOI https://doi.org/10.5286/ISIS.E.99254147
Metadata Access https://icatisis.esc.rl.ac.uk/oaipmh/request?verb=GetRecord&metadataPrefix=oai_datacite&identifier=oai:icatisis.esc.rl.ac.uk:inv/99254147
Provenance
Creator Dr Matthias Gutmann; Dr Dominic Fortes; Dr Silvia Capelli
Publisher ISIS Neutron and Muon Source
Publication Year 2022
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 Chemistry; Natural Sciences; Physics
Temporal Coverage Begin 2018-10-17T09:00:00Z
Temporal Coverage End 2019-03-10T05:56:14Z