Diffraction

Diffraction

Scientists and users at Oak Ridge National Laboratory use neutron scattering (diffraction) to observe and understand how the atomic-level magnetism and structure of materials correlates to their properties, which can lead to the development of new functional materials with highly desirable structures and properties as well as a deeper understanding of biological processes.

At ORNL, research using neutron diffraction primarily focuses on six scientific themes:

Biological materials and systems
Chemistry, catalysis, and interfaces
Computing, modeling, and data analytics
Materials and engineering
Quantum materials
Soft matter and polymers

ORNL hosts 12 diffractometers—7 at the Spallation Neutron Source and 5 at the High Flux Isotope Reactor—which are operated and maintained by the Diffraction group. This group contains outstanding neutron scattering scientists with a wide range of scientific interests and expertise. The diffractometers are divided into three suites: powder diffraction instruments, single crystal instruments and advanced diffraction instruments. More details can be found by following the links to the individual instrument and scientist pages below.

Instrument Papers

Single Crystal Diffraction Suite

POWDER Diffraction Suite

Point of Contact

Technical Specifications

POWDER DIFFRACTION INSTRUMENTS

Instrument	Type	Methods	Applications	T (K)	P (GPa)	H (T)	Special	Resolution (∆d/d)	Q-range (Å-1)	Beam size H x V (mm)
HFIR HB-2A POWDER	constant wavelength	Rietveld	Magnetic structures	0.05 - 1800	< 0.6 gas cell < 2 clamp cell	< 7	Electric field	2 x 10-3 (variable)	0.2 - 5.1 and 0.35 - 8	30 x 60
HFIR HB-2C WAND 2	constant wavelength	Rietveld, single-crystal	General purpose powder / single-crystal	0.05 - 1800	< 0.6 gas cell < 2 clamp cell	< 6	Humidity chamber	5 x 10-3	0.1 to 8.2	30 x 40
SNS BL-11A POWGEN	t-o-f	Rietveld, PDF	General purpose powder	10 - 300 (PAC) 2 - 300 (Orange cryo & Slim Sam) 5 - 500 (JANIS) 30 - 750 (JANIS) 300 - 1450 (MICAS) 300 - 1100 (with gas insert) (MICAS)		< 5	24 position sample changer (10 - 300 K), Gas Handling with pO2 and RGA	0.8 x 10-3	0.76 - 46.9 in one frame 0.17 - 46.9 with multiple frames	10 x 40
SNS BL-1B NOMAD	t-o-f	PDF, Rietveld	Disordered materials, glasses, liquids; high flux powder	90 - 1500 (Ar cryostream) 2 - 300 (Orange cryo) 425 - 11450 (ILL furnace, limited measuring time above 1100C) 1000 - 3500 (levitator)	0.02 - 0.2 gas cell (TiZr cell, high background)		Cryostream sample changer; gas handling, batteries	5 x 10-3 to 5 x 10-2	Typical 0.2 - 31.41, low Q limited to 0.4 in furnace and Orange cryo.	Typically 6 x 6 FWHM, Gaussian beam profile, generally 2cm filling height required.
SNS BL-3 SNAP	t-o-f	Rietveld	High pressure studies powder/ single-crystal	85 - 1350 (Paris Edinburgh) 300 - 1500 Paris Edinburgh (high T insert) 2 - 350 Clamp cell (Orange cryo) 10 - 1350 Diamond Anvil Cell (DAC) (bottom loader cryo) 10 - 350 Gas cell / Clamp cell	< 20 PE cell < 6 PE cell < 2 clamp cell 0.6 Gas cell < 40 DAC			8 x 10-3 (at 2θ = 90°)	0.8-30	Typical, 1 cm2 < 1 mm2 for DACs

A suite-level review of the neutron powder diffraction instruments at Oak Ridge National Laboratory, Rev. Sci. Instrum. 89, 092701 (2018);
https://doi.org/10.1063/1.5033906

SINGLE CRYSTAL INSTRUMENTS

Instrument	Type	Applications	T (K)	P (GPa)	H (T)	Special	Q-range (Å-1)	Unit cell size (Å)	Beam size H x V (mm)
HFIR HB-3A DEMAND	constant wavelength	Magnetic / nuclear structures; small unit cells	4 - 1700 CCR 1.6 - 300 OC 0.05 - 300 DF	< 2 clamp cell < 10 DAC*	< 6	Electric current, Tunable beam divergence	0.12-12	< 100	6 mm in diameter
HFIR HB-2C WAND 2	constant wavelength	General purpose powder/single-crystal; small unit cells	0.05 - 11800	< 0.5 gas cell < 2 clamp cell < 5 Cubic anvil cell < 20 PE cell (Room T)	< 6	Humidity chamber	0.1-8.2	< 100	Variable: 10 x 40 to 30 x 60
SNS BL-12 TOPAZ	t-o-f	General purpose; small & large unit cells; diffuse scattering	90 - 1450 LN2 5-300 CCR	None	None	Electric current	0.4-25	< 75	2 , 3 and 4 in diameter
SNS BL-11B MaNDi	t-o-f	Structural biology, macromolecules, small molecules	80 - 400	None	None	Tunable beam divergence 0.12 - 0.8°	0.6 Å max resolution	10 - 300	1, 3 and 5 in diameter
HFIR CG-4D IMAGINE	quasi-Laue	Structural biology, supramolecular chemistry, magnetic / nuclear structures	4 - 1450 CCR 10 - 1300 (DAC)	< 10 DAC	None	Kappa goniometer	1.2 Å max resolution	< 150	3.2 × 2
SNS BL-9 CORELLI	t-o-f	Magnetic / nuclear diffuse scattering	6 - 750 CCR 1.6 - 300 OC 303 - 1873 (MICAS) 0.3 - 300 3He insert	< 1.8 clamp cell < 10 DAC < 4 GPa McWhan	< 5 < 30 Pulsed	Elastic discrimination			10 x 10
SNS BL-3 SNAP	t-o-f	High pressure studies powder / single-crystal	85 - 1300 (PE 10 GPa) 300 - 1500 (PE 6 GPa) 2 - 350 (gas and clamp) 10 - 350 (DAC)	< 40 DAC** < 20 PE cell < 6 PE cell < 2 clamp cell 0.7 Gas cell	None

*Note that SNAP DACs with 40 GPa capability have been successfully used on DEMAND although pressures on single crystal samples have not been demonstrated above 10 GPa. If higher pressures than 10 GPa are desired, please contact instrument team. **Note that a maximum of 20 GPa has been demonstrated for single crystal samples. The cells themselves are in principle capable of reaching 100 GPa on powders. If high pressures are of interest, please contact instrument team for discussion.

For more details of each instrument's specifics, refer to instrument home page.

A suite-level review of the neutron single crystal diffraction instruments at Oak Ridge National Laboratory, Rev. Sci. Instrum. 89, 092802 (2018);
https://doi.org/10.1063/1.5030896

Workshop Talks

Interaction of X-rays and Neutrons with Matter	Roger Pynn	Slides, Recording, Q&A
	Efrain Rodriguez	Slides, Recording
	Rana Ashkar	Slides, Recording
Powder Diffraction	Cora Lind-Kovacs	Slides_1, Slides_2, Recording, Q&A
High pressure measurements with X-rays and Neutrons	Bianca Haberl	Slides, Q&A, Recording
Total scattering analysis	Katharine Page	Slides, Recording
	Pavol Juhas	DiffPy-CMI – a software toolbox for real-space structure analysis and Complex Modeling
Magnetic neutron scattering	Kate Ross	Slides, Recording
Lecture Notes and Step-By-Step examples for Magnetic Structure Refinements using Neutron Powder Data: See Lecture notes and examples from 2019 workshop and Lecture Notes (2016 workshop) from recent Magnetic Structure Determination from Neutron Diffraction Data Workshop.
Single crystal diffraction and magnetism	George Sheldrick	SHELXL for neutrons
	Vaclav Petricek	More about Jana2006
	Branton Campbell	Irreducible Representations and the Superspace Formalism
	Shiyun Jin	Neutron TOF data reduction (TOPAZ data) Workshop on Symmetry and Superspace Approach to Modulated Crystal Structures Workshop on Magnetic Structure Determination from Neutron Diffraction Data
Diffuse Scattering	Ray Osborn	Single Crystal Diffuse Scattering (slides) video
Protein Crystallography	CCP4	Documentation and Tutorials
	Paul Adams	Introduction to Phenix (video)

Methods & Tutorials

Powder Diffraction

Single Crystal Diffraction

Database

Inorganic Crystal Structure Database (ICSD) https://icsd.products.fiz-karlsruhe.de/en/products/icsd-products

Cambridge Structural Database (CSD) https://www.ccdc.cam.ac.uk/solutions/csd-core/components/csd/

The CSD for small-molecule organic and metal-organic crystal structures.

Crystallography Open Database (COD) http://www.crystallography.net/cod/

International Center for Diffraction Data (ICDD) https://www.icdd.com/

Bilbao Crystallographic Server https://www.cryst.ehu.es/

Programs and database for symmetry and representation analysis of crystal and magnetic structures

RCSB Protein Data Bank (PDB) https://www.rcsb.org/

The Protein Data Bank provides archive-information about the 3D shapes of proteins, nucleic acids, and complex assemblies

Worldwide Protein Data Bank (wwPDB) http://www.wwpdb.org/

Mineralogy Database http://webmineral.com/

American Mineralogist Crystal Structure Database http://rruff.geo.arizona.edu/AMS/amcsd.php

Assorted Links

Information for users https://neutrons.ornl.gov/users

Getting around the ORNL campus https://www.ornl.gov/content/getting-around-ornl-campus

SNS beam status https://neutrons.ornl.gov/sns/alerts

Instrument Status https://monitor.sns.gov/

This monitoring site allows ORNL users and staff to view the status of running experiments at SNS.

HFIR beam status https://neutrons.ornl.gov/hfir/alerts

Basic information about crystallography https://www.xtal.iqfr.csic.es/Cristalografia/index-en.html

Information on TOF neutrons http://pd.chem.ucl.ac.uk/pdnn/inst3/neutronx.htm

Neutron scattering cross sections https://www.ncnr.nist.gov/resources/n-lengths/

Calculate absorption, basic activation calculation http://www.ncnr.nist.gov/resources/activation/

Neutron Sciences Directorate

Single Crystal Diffraction Suite

Powder Diffraction Suite

Advanced Diffraction Suite