Instrument Suite [1]

• Coverage

The novel suite of single-crystal neutron diffractometers at Oak Ridge National Laboratory is unparalleled worldwide, offering immense potential for neutron-based studies. These instruments redefine the role of single-crystal diffraction, becoming crucial tools for investigating nuclear and magnetic structures of small unit cell crystals, macromolecules, and diffuse scattering. Notable applications include high-resolution nuclear structure analysis, magnetic structure determinations, and contrast variation for nuclear structural studies. Capabilies include biological molecule studies without radiation damage and measurement of nuclear and magnetic diffuse scattering with elastic discrimination.

High Flux Isotope Reactor

At the High Flux Isotope Reactor (HFIR), instruments like DEMAND, WAND², and IMAGINE utilize neutron beams for studying atomic arrangements in single crystals. DEMAND explores nuclear and magnetic structures, IMAGINE delves into atomic-scale biochemistry, and WAND² excels in versatile, high-speed diffractometry. These instruments contribute significantly to understanding material properties in physics, chemistry, and materials science, advancing research and technology.

Instrument	Type	Applications	T (K)	P (GPa)	H (T)
DEMAND (HB-3A) [2]	Monochromatic	Magnetic and nuclear structures Small unit cells	4-1700 CCR 1.6-300 OC 0.05-300 DF	< 2 clamp cell < 10 DAC	< 6
WAND² (HB-2C) [3]	Monochromatic	Powder and single crystal Small unit cells	0.05-1800	< 0.05 gas cell < 2 clamp cell < 5 cubic anvil cell < 20 PE cell	< 6
IMAGINE (CG-4D) [4]	Quasi-Laue	Structural biology Supramolecular chemistry Magnetic and nuclear structures	4-1450 CCR 10-1300 DAC	< 10 DAC

DEMAND

Dimensional Extreme Magnetic Neutron Diffractometer

https://neutrons.ornl.gov/demand

The Dimensional Extreme Magnetic Neutron Diffractometer (DEMAND) operates in two modes: four-circle mode with a versatile temperature and pressure range, and two-axis mode with extreme sample environment capability. It features unpolarized and polarized neutron beam, a PC-based LabView control system, and a flexible monochromator. Applications include exploring nuclear and magnetic structures in diverse materials, from superconductors to quantum magnets. The instrument capabilities support research in physics, materials science, chemistry, and mineralogy, with applications in terahertz equipment, sensors, power harvesting, communication, and quantum computation.

WAND²

Wide-Angle Neutron Diffractometer

https://neutrons.ornl.gov/wand

The Wide-Angle Neutron Diffractometer (WAND²) is a versatile, high-speed diffractometer for materials research in extreme conditions. Equipped with a ³He two-dimensional position sensitive detector, it swiftly maps reciprocal space for single crystals and performs fast measurements of medium-resolution powder-diffraction patterns. The instrument, operated in collaboration with the Japan Atomic Energy Agency, supports diverse applications, from parametric studies to high-pressure experiments, making it a powerful tool for quantum materials and magnetism research.

IMAGINE

Laue Diffractometer

https://neutrons.ornl.gov/imagine

The Laue Diffractometer, IMAGINE, focuses on advancing biochemistry at the atomic scale. This state-of-the-art neutron diffractometer provides atomic resolution information for inorganic, organic, metallo-organic, and macromolecular single crystals, supporting research in bioenergy, biomedical, and pharmaceutical sciences. IMAGINE’s high resolution is particularly valuable for studying proteins and biomacromolecules involved in processes such as biofuels production, disease development, and drug design. Applications include macromolecular structure and function studies, as well as supra-molecular crystallography, covering areas like single molecule magnets, metal-organic-frameworks, and polyoxometalates. The instrument’s capabilities are complemented by ongoing developments in the sample environment, including extreme temperatures, phase transitions, and magnetic transitions

Spallation Neutron Source

At the Spallation Neutron Source (SNS), much like HFIR, essential neutron scattering experiments are conducted. CORELLI, TOPAZ, and MANDI at the SNS utilize neutron beams to perform single crystal diffraction experiments. This involves directing neutrons at a single crystal and analyzing the resulting diffraction pattern to precisely understand how atoms are arranged in the crystal lattice. These instruments play a crucial role in advancing research and technology by offering detailed insights into material properties across various scientific fields.

Instrument	Type	Applications	T (K)	P (GPa)	H (T)
CORELLI (BL-9) [5]	Laue	Magnetic and nuclear diffuse scattering	6-750 CCR 1.6-300 OC 300-1873 MICAS 0.3-300 3He insert	< 1.8 clamp cell < 10 DAC < 4 GPa McWhan	< 5 < 30 pulsed
MANDI (BL-11B) [6]	Laue	Structural biology Macromolecules Small molecules	80-400
TOPAZ (BL-12) [7]	Laue	Small and large unit cells Diffuse scattering	90-1450 LN2 5-300 CCR
SNAP (BL-3)	Laue	High pressure studies Powder and single crystal	85-1300 PE 10 GPa 300-1500 PE 6 GPa 2-350 gas/clamp 10-350 DAC	< 40 DAC < 20 PE cell < 2 clamp cell 0.7 gas cell

CORELLI

Elastic Diffuse Scattering Spectrometer

https://neutrons.ornl.gov/corelli

CORELLI is a statistical chopper spectrometer with energy discrimination, specialized for investigating complex disorder in crystalline materials through diffuse scattering of single-crystal samples. It combines the efficiency of white-beam Laue diffraction with energy modulation by a statistical chopper. The instrument employs a cross-correlation method to reconstruct the elastic signal, enabling accurate modeling of short-range order associated with diffuse scattering. CORELLI finds applications in materials science, condensed matter physics, and molecular systems, addressing diverse areas such as colossal magnetoresistance materials, high-temperature superconductors, and molecular solids.

MANDI

Macromolecular Neutron Diffractometer

https://neutrons.ornl.gov/mandi

MANDI is a single crystal diffractometer optimized for high signal-to-noise data collection with wavelength-resolved Laue diffraction. Operating on a 30m flight path, it offers adjustable neutron beam divergence and a temperature range of 60 to 400K. The instrument utilizes a curved neutron guide with bandwidth choppers and a spherical detector array frame with 40 Anger camera detectors. MANDI is versatile, studying various crystalline materials, from small compounds to large proteins.

TOPAZ

Single-Crystal Diffractometer

https://neutrons.ornl.gov/topaz

TOPAZ is a high-resolution single-crystal diffractometer employing wavelength-resolved Laue technique and neutron time-of-flight Anger cameras. It caters to diverse research areas, offering experiments in ambient or controlled conditions with temperature and electric field variations. With precision orientation, it is suitable for determining atomic positions, making it ideal for studying materials such as inorganic compounds, hydride perovskites, catalytic materials, and organic crystals.

SNAP

https://neutrons.ornl.gov/snap

The SNAP diffractometer is an advanced tool for studying materials under extreme conditions. It employs cutting-edge technology like integrated area detectors and beam-focusing optics to analyze powdered, single-crystal, and amorphous materials. Using traditional presses, it can reach pressures up to 25 GPa, with ongoing efforts to extend this range to 50-100 GPa using diamond anvil cells. Collaboration opportunities are available for commissioning-type experiments.

References

[1]

Coates, L.; Cao, H. B.; Chakoumakos, B. C.; Frontzek, M. D.; Hoffmann, C.; Kovalevsky, A. Y.; Liu, Y.; Meilleur, F.; dos Santos, A. M.; Myles, D. a. A.; Wang, X. P.; Ye, F. A Suite-Level Review of the Neutron Single-Crystal Diffraction Instruments at Oak Ridge National Laboratory. Review of Scientific Instruments 2018, 89 (9), 092802. https://doi.org/10.1063/1.5030896.

[2]

Cao, H.; Chakoumakos, B. C.; Andrews, K. M.; Wu, Y.; Riedel, R. A.; Hodges, J.; Zhou, W.; Gregory, R.; Haberl, B.; Molaison, J.; Lynn, G. W. DEMAND, a Dimensional Extreme Magnetic Neutron Diffractometer at the High Flux Isotope Reactor. Crystals 2019, 9 (1), 5. https://doi.org/10.3390/cryst9010005.

[3]

Frontzek, M. D.; Whitfield, R.; Andrews, K. M.; Jones, A. B.; Bobrek, M.; Vodopivec, K.; Chakoumakos, B. C.; Fernandez-Baca, J. A. WAND²—A Versatile Wide Angle Neutron Powder/Single Crystal Diffractometer. Review of Scientific Instruments 2018, 89 (9), 092801. https://doi.org/10.1063/1.5033900.

[4]

Meilleur, F.; Kovalevsky, A. Y.; Myles, D. A. A. IMAGINE: The Neutron Protein Crystallography Beamline at the High Flux Isotope Reactor. Methods in Enzymology 2020, 634 (1). https://doi.org/10.1016/bs.mie.2019.11.016.

[5]

Ye, F.; Liu, Y.; Whitfield, R.; Osborn, R.; Rosenkranz, S. Implementation of Cross Correlation for Energy Discrimination on the Time-of-Flight Spectrometer CORELLI. J Appl Cryst 2018, 51 (2), 315–322. https://doi.org/10.1107/S160057671800403X.

[6]

Meilleur, F.; Coates, L.; Cuneo, M. J.; Kovalevsky, A.; Myles, D. A. A. The Neutron Macromolecular Crystallography Instruments at Oak Ridge National Laboratory: Advances, Challenges, and Opportunities. Crystals 2018, 8 (10), 388. https://doi.org/10.3390/cryst8100388.

[7]

Schultz, A. J.; Jørgensen, M. R. V.; Wang, X.; Mikkelson, R. L.; Mikkelson, D. J.; Lynch, V. E.; Peterson, P. F.; Green, M. L.; Hoffmann, C. M. Integration of Neutron Time-of-Flight Single-Crystal Bragg Peaks in Reciprocal Space. J Appl Cryst 2014, 47 (3), 915–921. https://doi.org/10.1107/S1600576714006372.