Abstract
The thermal neutron scattering cross-section of a solid depends on the energy (or wavelength) of the incident neutrons. Devising a method to calculate the energy dependence from first principles, without the approximations built in the scattering theory, has been a major undertaking in nuclear engineering. Here, we demonstrate such a calculation method using the program OCLIMAX. Our approach eliminates various approximations and limitations involved in a regular calculation with the LEAPR module of NJOY code, and the results are compared with available experimental and theoretical data. It is also demonstrated how additional insight can be obtained from the calculated full dynamical structure factor. The results reported here show the great potential and excellent platform provided by OCLIMAX for future development in the study of neutron thermalization in solid materials for different applications.
| Original language | English |
|---|---|
| Pages (from-to) | 5212-5217 |
| Number of pages | 6 |
| Journal | Journal of Chemical Theory and Computation |
| Volume | 16 |
| Issue number | 8 |
| DOIs | |
| State | Published - Aug 11 2020 |
Funding
This manuscript has been authored by UT-Battelle, LLC under Contract No. DE-AC05-00OR22725 with the U.S. Department of Energy. The United States Government retains and the publisher, by accepting the article for publication, acknowledges that the United States Government retains a nonexclusive, paid-up, irrevocable, worldwide license to publish or reproduce the published form of this manuscript, or allow others to do so, for United States Government purposes. The Department of Energy will provide public access to these results of federally sponsored research in accordance with the DOE Public Access Plan (http://energy.gov/downloads/doe-public-access-plan). Acknowledgments This work was supported in part by the DOE Office of Basic Energy Sciences, Division of Scientific User Facilities. This research used resources at the Spallation Neutron Source, a DOE Office of Science User Facility supported under contract DE-AC05-00OR22725. The computing resources were made available through the VirtuES and the ICEMAN projects, funded by the Laboratory Directed Research and Development program and Compute and Data Environment for Science (CADES) at ORNL. Y.Q.C. thanks Iyad I. Al-Qasir for valuable comments on the manuscript and assistance in obtaining the experimental data sets, and Franz X. Gallmeier and Thomas Huegle for assistance in accessing the ENDF database. The authors thank Jill Hemman of ORNL for producing the cover image.
| Funders | Funder number |
|---|---|
| Compute and Data Environment for Science | |
| U.S. Department of Energy | |
| Office of Science | DE-AC05-00OR22725 |
| Basic Energy Sciences | |
| Laboratory Directed Research and Development |