Abstract
We introduce a computer program to simulate the results of neutron powder-diffraction experiments at the High Flux Isotope Reactor at the Oak Ridge National Laboratory. The program is freely available as a web application at http://addie.ornl.gov/hfirestimate and is designed to be straightforward to use for researchers who are new to neutron diffraction. The input includes the crystal structure of the proposed sample, the sample mass, and the instrument configuration. The results include a plot of the simulated data—including realistic estimates of background and the error bars due to counting statistics—and suggestions of how to resolve potential problems with the experiment. Here, we explain the design and implementation of this program and demonstrate its performance using comparisons of simulated and experimental data. We hope that this program will enable researchers to plan neutron-scattering experiments more effectively, increasing the likelihood of successful experiments and improving the productivity of neutron-diffraction research.
| Original language | English |
|---|---|
| Article number | 113901 |
| Journal | Review of Scientific Instruments |
| Volume | 96 |
| Issue number | 11 |
| DOIs | |
| State | Published - Nov 1 2025 |
Funding
We thank Malcolm Guthrie (ORNL) and Matt Tucker (ORNL) for useful discussions and the authors of Ref. for allowing re-use of their published data. This research work was supported by the U.S. Department of Energy, Office of Basic Energy Sciences, Scientific User Facilities Division. It used resources of the High Flux Isotope Reactor (Proposal Nos. IPTS-32018 and IPTS-22745) and the ORNL Research Cloud Infrastructure at the Oak Ridge National Laboratory, which are supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC05-00OR22725. We thank Malcolm Guthrie (ORNL) and Matt Tucker (ORNL) for useful discussions and the authors of Ref. 11 for allowing re-use of their published data. This research work was supported by the U.S. Department of Energy, Office of Basic Energy Sciences, Scientific User Facilities Division. It used resources of the High Flux Isotope Reactor (Proposal Nos. IPTS-32018 and IPTS-22745) and the ORNL Research Cloud Infrastructure at the Oak Ridge National Laboratory, which are supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC05-00OR22725.