Abstract
Quantitative single crystal neutron-diffraction in diamond anvil cells has so far been limited by the neutron flux available at the various neutron sources. As a result, highly precise measurements of the exact position of light elements have not been possible preventing, for example, structural studies of hydrogen and hydrogen bonds under pressure. Here we report experiments carried out on SNAP at the Spallation Neutron Source (ORNL, TN, USA) to explore the possibility and current limits of such studies. Furthermore, we benchmarked the obtained data quality with reference experiments carried out on TOPAZ, a dedicated single-crystal instrument. We show that measuring single-crystal diffraction intensities on SNAP is possible to such a precision that we are able to resolve the hydrogen bonds in potassium dideuterium phosphate (DKDP) as well as in ice VI.
| Original language | English |
|---|---|
| Pages (from-to) | 339-357 |
| Number of pages | 19 |
| Journal | High Pressure Research |
| Volume | 40 |
| Issue number | 3 |
| DOIs | |
| State | Published - Jul 2 2020 |
Funding
The authors acknowledges funding under SUPA's PECRE scheme, by the Shull Wollan center at ORNL and by the European Research Council through the Hecate grant no. 695527. This work was conducted at the Spallation Neutron Source (SNS), a Department of Energy (DoE) user facility BM, JJM, XW, AMS, MG and JSL conducted the experiments. BM analysed the data. LDD synthesised the samples. BH and RB contributed to the context of pressure experimentation. All authors contributed to discussions of the work, analysis and to the writing of the manuscript. We would like to thank Vickie E. Lynch for discussion and advice regarding Mantid. BM acknowledges funding under SUPA's PECRE scheme, by the Shull Wollan center at ORNL and by the ESF through the Hecate grant. BM acknowledges funding under SUPA's PECRE scheme, by the Shull Wollan center at ORNL and by the ESF through the Hecate grant. 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 non-exclusive, paid-up, irrevocable, world-wide 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 offederally sponsored research in accordance with the DOE Public Access Plan (http://energy.gov/downloads/doe-publicaccessplan).
| Funders | Funder number |
|---|---|
| U.S. Department of Energy | |
| College of Environmental Science and Forestry, State University of New York | |
| European Research Council | 695527 |
| European Social Fund |
Keywords
- DAC
- H-bonds
- SNAP
- Single-crystal
- TOPAZ
- neutron-diffraction