https://doi.org/10.1051/epjconf/202328606003
Theoretical calculations of neutron scattering cross sections for tetrahydrofuran-containing clathrate hydrates at low temperature
1 European Spallation Source ERIC, Box 176, SE-221 00 Lund, Sweden
2 Department of Materials Science, University of Milano-Bicocca, Via R. Cozzi 55, 20125 Milano, Italy
3 Department of Physics, University of Milano-Bicocca, Piazza della Scienza 3, 20126 Milano, Italy
* e-mail: shuqi.xu@ess.eu
Published online: 9 October 2023
Tetrahydrofuran-containing clathrate hydrate is considered as a potential cold and very cold neutron moderator material. The fully deuterated form is more promising because of the lower neutron absorption cross section of deuterium. In this work we present theoretical calculations of neutron scattering cross sections for hydrogenated and deuterated clathrates at low temperature. The scattering cross sections are generated by using the crystalline structure and phonon density of states obtained from density functional theory calculations. The theoretical neutron scattering cross sections serve to compare against existing or future experimental data.
© The Authors, published by EDP Sciences, 2023
This is an Open Access article distributed under the terms of the Creative Commons Attribution License 4.0, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
