How the Technique Works
Search X-Ray Diffraction Table. Users can now search on D 1, D 2, D 3, and chemical formula in any order from the Table of X-Ray spacing. The search is based on reported values from each mineral where a diffraction file has been published. Two theta values can be calculated for different wavelengths based on commonly used X-Ray anode values. X-ray diffraction, or XRD, is a technique for analysing the atomic or molecular structure of materials. It is non-destructive, and works most effectively with materials that are wholly, or part, crystalline.
- X-ray diffraction analysis (XRD) is a technique used in materials science to determine the crystallographic structure of a material. XRD works by irradiating a material with incident X-rays and then measuring the intensities and scattering angles of the X-rays that leave the material.
- What is X Ray Diffraction 3. What is Electron Diffraction 4. Side by Side Comparison – X Ray Diffraction vs Electron Diffraction in Tabular Form 5. What is X Ray Diffraction? X ray diffraction or X ray crystallography is an analytical technique that we use to determine the structure of crystals.
X-ray diffraction is a common technique that determine a sample's composition or crystalline structure. For larger crystals such as macromolecules and inorganic compounds, it can be used to determine the structure of atoms within the sample. If the crystal size is too small, it can determine sample composition, crystallinity, and phase purity. This technique sends x-ray beams through it. X-ray beams are chosen because their wavelength is similar to the spacing between atoms in the sample, so the angle of diffraction will be affected by the spacing of the atoms in the molecule, as opposed to using much larger wavelengths, which would be unaltered by the spacing between atoms. The x-rays then pass through the sample, 'bouncing' off of the atoms in the structure, and changing the direction of the beam at some different angle, theta, from the original beam. This is the angle of diffraction. Some of these diffracted beams cancel each other out, but if the beams have similar wavelengths, then constructive interference occurs. Constructive interference is when the x-ray beams that are whole number integers of the same wavelength add together to create a new beam with a higher amplitude. The greater amplitude of the wave translates into a greater signal for this specific angle of diffraction. The angle of diffraction can then be used to determine the difference between atomic planes using Bragg's law, (sin Θ = nλ / 2d) where lambda is the wavelength added, theta is the angle of diffraction, and d is the distance between atomic planes. The distance between atomic plates can then be used to determine composition or crystalline structure.
Figure 1. Bragg's Law reflection. The diffracted X-rays exhibit constructive interference when the distance between paths ABC and A'B'C' differs by an integer number of wavelengths (λ). Figure Courtesy of Creative Commons license and found on https://serc. carleton. edu/msu_nanotech/methods/BraggsLaw. html
Recommended Reading
This list has been compiled by Scott Speakman
Organized by topic
Free Online Tutorials
Link
Description
Author
Collection of Free Software and Tutorials for Academia
Jeremy Cockcroft, et al.
Excellent Online Tutorial Covering Space Groups in Crystallography
Bruce Foxman
Introduction to XRD, specimen preparation, and lab practices (primarily for clay minerals)
US Geological Survey
Collection of Free Software and Tutorials for Academia
Jeremy Cockcroft, et al.
Excellent Online Tutorial Covering Space Groups in Crystallography
Bruce Foxman
Introduction to XRD, specimen preparation, and lab practices (primarily for clay minerals)
US Geological Survey
Series of online tutorials for a wide range of topics in crystallography and diffraction
IUCr
Brian Toby
Using GSAS and EXPGUI for Rietveld analysis
Brian Toby
Archive of SPDP Mailing List
Armel Le Bail and L.M.D. Cranswick
Armel Le Bail
Emphasis on Clay Mineralogy and Quantitative Methods
Jim Connolly
Demonstration of structure determination from XRD, geared for high school students
Bruce Foxman
ELVES is software for solving macromolecular crystal structures
James Holton
MATTER (Materials e-learning Resources) introduction to diffraction, incl. single crystal and powder methods
Peter Goodhew and Ann Fretwell
G. Beaucage
G. Beaucage
Interactive Tutorial about Diffraction
mirror site
Pictorial guide to crystal structure, their Fourier transforms, and diffraction physics
T. Proffen and R.B. Neder
Introduction to crystal symmetry
Robert von Dreele
Comprehensive electronic textbook on crystallography and diffraction
G. Chapuis
Collection of notes on crystallography, diffraction theory, and analytical techniques
Randy Read
XRPD General Applications, Methodology, and Introductions
X-Ray Powder Diffraction (XRPD) applies to any sample that is polycrystalline. The ideal XRPD sample is made up of thousands of randomly oriented grains; however, techniques have been developed to deal with non-ideal samples. Despite what the name implies, the sample does not need to be a powder-- a polycrystalline 'powder' sample could include a coating on a substrate, a sintered pellet, an engineered part such rolled sheet metal or a turbine blade, or a powder.
Online Resources
Link
Description
Author
The slides that I use when training new users in the X-Ray SEF at MIT.
Scott Speakman
Series of online tutorials for a wide range of topics in crystallography and diffraction
IUCr
Introduction to XRD, specimen preparation, and lab practices (primarily for clay minerals)
US Geological Survey
Emphasis on Clay Mineralogy and Quantitative Methods
Jim Connolly
MATTER (Materials e-learning Resources) introduction to diffraction, incl. single crystal and powder methods
Peter Goodhew and Ann Fretwell
Interactive Tutorial about Diffraction
mirror site
Pictorial guide to crystal structure, their Fourier transforms, and diffraction physics
T. Proffen and R.B. Neder
Comprehensive electronic textbook on crystallography and diffraction
G. Chapuis
Books
There are many textbooks that have been published on X-Ray Diffraction. This list covers what I feel are the seminal volumes for X-Ray Powder Diffraction.
Author
Title
Publisher
Year
MIT Call Number
MIT Library
R. Jenkins and R. Snyder
Intro. to X-ray Powder Diffractometry
Wiley-Interscience
1996
QC482.D5.J46 1996
Hayden Library Stacks
H.P. Klug and L.E. Alexander
X-Ray Diffraction Procedures for Polycrystalline and Amorphous Materials
Wiley & Sons
1974
QC482.D5.K55 1974
Hayden Library Stacks
Wiley & Sons
1954
QC482.K66
Hayden Library Stacks
D.L. Bish and J.E. Post (eds)
Modern Powder Diffraction; Reviews in Mineralogy Vol 20
Min. Soc. Amer.
1989
QE369.X2.M6 1989
Lindgren Library Stacks
B.D. Cullity
Elements of X-ray Diffraction
Prentice Hall
2001
QC482.D5.D84 2001
Hayden Library Stacks
B.D. Cullity
Elements of X-ray Diffraction
Addison-Wesley
1978
QC482.D5.D84 1978
Barker Library Stacks
Hayden Library Stacks
Hayden Library Science Ref.
B.D. Cullity
Elements of X-ray Diffraction
Addison-Wesley
1956
QC481.C967
Lindgren Library Stacks
Hayden Library Stacks
B.E. Warren
X-Ray Diffraction*
Addison-Wesley
1969
QC482.W286
Barker Library Stacks
Hayden Library Stacks
Physics Dept. Reading Room
A. Guinier
X-Ray Diffraction: In Crystals, Imperfect Crystals, and Amorphous Bodies*
W.H. Freeman
1963
QD945.G964
Barker Library Stacks
Hayden Library Stacks
V.K. Pecharsky and P.Y. Zavalij
Fundamentals of Powder Diffraction and Structural Characterization of Materials
Kluwer Academic
2003
QC482.D5.P43 2003
Hayden Library Stacks
Hayden Library CDROM
F.H. Chung and D.K. Smith (eds)
Industrial Applications of X-ray Diffraction
Marcel Dekker
2000
TA417.25.I52 2000
Barker Library Stacks
V.E. Buhrke, R. Jenkins, D.K. Smith (eds)
A Practical Guide for the Preparation of Specimens for X-Ray Fluoresence and X-Ray Diffraction Analysis
Wiley
1998
Crystallography
Most textbooks on X-ray diffraction cover basic crystallography. However, these books are useful supplements to learn about some of the more sophisticated aspects.
Author
Title
Publisher
Year
MIT Call Number
MIT Library
G. Burns and
A.M. Glazer
Space Groups for Solid State Scientists
Academic Press
1990
QC176.B865 1990
Hayden Library Stacks
Physics Dept Reading Room
Academic Press
1978
QC176.B865
Hayden Library Stacks
F.D. Bloss
Crystallography and Crystal Chemistry
Min. Soci. Am.
1971
QD905.2.B656
Hayden Library Stacks
Lindgren Library Stacks
C. Hammond
The Basics of Crystallography and Diffraction
IUCr Texts on Crystallography vol. 5
Oxford Univ. Press
2001
QD905.2.H355 2001
Hayden Library Stacks
Oxford Univ. Press
1997
QD905.2.H355 1997
Hayden Library Stacks
D.E. Sands
Introduction to Crystallography*
WA Benjamin
1969
QD905.S221
Hayden Library Stacks
P. Villars and
L.D. Calvert
Pearson's Handbook of Crystallographic Data for Intermetallic Phases
ASM
1991
TN690.4.V55 1991
Hayden Library Science Ref.
ASM
1985
TN690.4.P43 1985
Hayden Library Stacks
J.L.C. Daams, P. Villars, and J.H.N. van Vucht
Atlas of Crystal Structure Types for Intermetallic Phases
ASM
1991
TN690.4.D33 1991
Hayden Library Science Ref.
Special Topics in XRD
Author
Title
Publisher
Year
MIT Call Number
MIT Library
R.A. Young (ed)
The Rietveld Method
IUCr/Oxford
1993
QD945.R53 1993
Hayden Library Stacks
W.I.F. David,
K. Shankland,
L.B. McCusker,
Ch. Baerlocher
Structure Determination from Powder Diffraction Data
Oxford Univ. Press
2002
QD945.S88 2002
Hayden Library Stacks
J.C. Taylor
Rietveld Made Easy: a Practical Guide to the Understanding of the Method and Successful Phase Quantifications
Canberra
2001
R. Snyder, J. Fiala, H.J. Bunge (eds)
Defect and Microstructure Analysis by Diffraction
Oxford Univ. Press
2000
U.F. Kocks, C.N. Tome, and H.-R. Wenk
Texture and Anistropy: Preferred Orientations in Polycrystals and their Effects on Materials Properties
Cambridge Univ. Press
1998
QD925.K63 1998
Hayden Library Stacks
D.K. Bowen and
B.K. Tanner
High Resolution X-Ray Diffractometry and Topography
Taylor & Francis
1998
M. Bikholz
Thin Film Analysis by X-ray Scattering
Wiley-VCH
2006
QC176.83.B57 2006
Hayden Library Stacks
P.F. Fewster
X-ray Scattering from Semiconductors
Imperial College Press
2000
QC611.6.R3.F49 2000
Hayden Library Stacks
U. Pietsch , V. Holy, T. Baumbach
High-Resolution X-ray Scattering from Thin Films to Lateral Nanostructures
Springer
2004
QC176.84.O7.P54 2004
Hayden Library Stacks
M. Schmidbauer
X-ray Diffuse Scattering from Self-Organized Mesoscopic Semiconductor Structures
Springer
2004
QC1.S797 v.199
Hayden Library Stacks
W. Clegg, A.J. Blake, R.O. Gould, P. Main
Crystal Structure Analysis Principles and Practice
Oxford Univ. Press
2001
QD945.C79 2001
Hayden Library Stacks
P. Muller, R. Herbst-Irmer, A. Spek, T. Schneider, M. Sawaya
Crystal Structure Refinement: A Crystallographer's Guide to SHELXL
Oxford Univ. Press
X-ray Diffraction Equipment
2006
QD921.C772 2006
Hayden Library Stacks
Hayden Library CDROM
A. Domenicano and
I. Hargittai (eds)
Accurate Molecular Structures, Their Determination and Importance
Oxford Univ. Press
1992
QD461.A197 1992
Hayden Library Stacks
C. Giacovazzo
Direct Phasing in Crystallography Fundamentals and Applications
Oxford Univ. Press
1998
QD921.G46 1998
Hayden Library Stacks
H. Brumberger (ed)
Modern Aspects of Small-Angle Scattering
Kluwer Academic
1993
QC482.S3.N38 1993
Hayden Library Stacks
D.E. Moore and
R.C. Reynolds, Jr.
X-Ray Diffraction and the Identification and Analysis of Clay Minerals
Oxford Univ. Press
1997
QE471.3.M66 1997
Lindgren Library Stacks
1989
QE471.3.M66 1989
Lindgren Library Stacks
A. Authier
Dynamical Theory of X-Ray Diffraction
Oxford Univ. Press
2001
QD945.A797 2001
Hayden Library Stacks
Journals and Conference Proceedings
These journals and conferences cover topics in crystallography and diffraction. They are worth reading to keep up with the current state-of-the-art, and they will often have within their archives articles relating to your topic of interest. Journals listed with VERA access have electronic versions that are available to MIT.
From the International Center for Diffraction Data (ICDD)
Title
Publisher
Years
Volume
Where to Find
MIT Call Number
Advances in X-Ray Analysis:
Proceedings of the Denver X-Ray Conference
ICDD
1957-
v 1-49
1957-1989
v 1-33
Library Storage Annex
TA406.5 A244
1990-1997
v 34-39
Hayden Library Stacks
TA406.5 A244
1996-2002
v 40-46
v 44, 48
see Scott for CD-ROM
Methods and Practices in X-Ray Powder Diffraction
ICDD
2006
Available to members of ICDD
MIT Users: see Scott for Web Access
2003
see Scott for CD-ROM
Applications of X-Ray Diffraction Analysis for the Study of Pharmaceuticals
ICDD
X Ray Diffraction Equation
2005
Available to members of ICDD
MIT Users: see Scott for Web Access
Powder Diffraction
ICDD
2001-
v 16-
1986-
v 1-
Hayden Library Sci. Jrnls
TN.P873
Proceedings of the European Powder Diffraction Conference (EPDIC)
Title
Publisher
Years
Volume
Where to Find
MIT Call Number
Proceedings for EPDIC 1-8 are published in:Materials Science Forum
TransTech
1991
1993
1994
1996
1998
2000
2001
2004
v 79-82
v 133-136
v 166-169
v 228-231
v 278-281
v 321-324
v 378-381
v 443-444
Proceedings for EPDIC 9 and 10 are published in: Zeitschrift fur Kristallographie
Oldenbourg Verlag
2006
v 23
Titles in Acta Crystallographica
Title
Publisher
Years
Volume
Where to Find
MIT Call Number
Acta Crystallographica
IUCr
1948-1967
v 1-23
VERA
Hayden Library Sci. Jrnls
QD.A189
Acta Cryst. A: Crystal Physics, Diffraction, Theoretical and General Crystallography
1968-1982
v A24-A38
VERA
Hayden Library Sci. Jrnls
QD.A189 Sect. A
Acta Cryst. B: Structural Crystallography and Crystal Chemistry
1968-1982
v B24-B38
VERA
Hayden Library Sci. Jrnls
QD.A189 Sect. B
Acta Cryst. A: Foundations of Crystallography
1983-
v A39-
VERA
Hayden Library Sci. Jrnls
QD.A189 Sect. A
Acta Cryst. B: Structural Science
1983-
v B39-
VERA
Hayden Library Sci. Jrnls
QD.A189 Sect. B
Acta Cryst. C: Crystal Structure Communications
1983-
v C39-
VERA
Hayden Library Sci. Jrnls
QD.A189 Sect. C
Acta Cryst. D: Biological Crystallography
1983-
v D39-
VERA
Hayden Library Sci. Jrnls
QD.A189 Sect. D
Acta Cryst. E: Structure Reports Online
2001-
v E57-
Acta Cryst. F: Structural Biology and Crystallization Communication
2005-
v F61-
Others
Title
Publisher
Years
Volume
High-Resolution X-ray Scattering from Thin Films to Lateral Nanostructures
Springer
2004
QC176.84.O7.P54 2004
Hayden Library Stacks
M. Schmidbauer
X-ray Diffuse Scattering from Self-Organized Mesoscopic Semiconductor Structures
Springer
2004
QC1.S797 v.199
Hayden Library Stacks
W. Clegg, A.J. Blake, R.O. Gould, P. Main
Crystal Structure Analysis Principles and Practice
Oxford Univ. Press
2001
QD945.C79 2001
Hayden Library Stacks
P. Muller, R. Herbst-Irmer, A. Spek, T. Schneider, M. Sawaya
Crystal Structure Refinement: A Crystallographer's Guide to SHELXL
Oxford Univ. Press
X-ray Diffraction Equipment
2006
QD921.C772 2006
Hayden Library Stacks
Hayden Library CDROM
A. Domenicano and
I. Hargittai (eds)
Accurate Molecular Structures, Their Determination and Importance
Oxford Univ. Press
1992
QD461.A197 1992
Hayden Library Stacks
C. Giacovazzo
Direct Phasing in Crystallography Fundamentals and Applications
Oxford Univ. Press
1998
QD921.G46 1998
Hayden Library Stacks
H. Brumberger (ed)
Modern Aspects of Small-Angle Scattering
Kluwer Academic
1993
QC482.S3.N38 1993
Hayden Library Stacks
D.E. Moore and
R.C. Reynolds, Jr.
X-Ray Diffraction and the Identification and Analysis of Clay Minerals
Oxford Univ. Press
1997
QE471.3.M66 1997
Lindgren Library Stacks
1989
QE471.3.M66 1989
Lindgren Library Stacks
A. Authier
Dynamical Theory of X-Ray Diffraction
Oxford Univ. Press
2001
QD945.A797 2001
Hayden Library Stacks
Journals and Conference Proceedings
These journals and conferences cover topics in crystallography and diffraction. They are worth reading to keep up with the current state-of-the-art, and they will often have within their archives articles relating to your topic of interest. Journals listed with VERA access have electronic versions that are available to MIT.
From the International Center for Diffraction Data (ICDD)
Title
Publisher
Years
Volume
Where to Find
MIT Call Number
Advances in X-Ray Analysis:
Proceedings of the Denver X-Ray Conference
ICDD
1957-
v 1-49
1957-1989
v 1-33
Library Storage Annex
TA406.5 A244
1990-1997
v 34-39
Hayden Library Stacks
TA406.5 A244
1996-2002
v 40-46
v 44, 48
see Scott for CD-ROM
Methods and Practices in X-Ray Powder Diffraction
ICDD
2006
Available to members of ICDD
MIT Users: see Scott for Web Access
2003
see Scott for CD-ROM
Applications of X-Ray Diffraction Analysis for the Study of Pharmaceuticals
ICDD
X Ray Diffraction Equation
2005
Available to members of ICDD
MIT Users: see Scott for Web Access
Powder Diffraction
ICDD
2001-
v 16-
1986-
v 1-
Hayden Library Sci. Jrnls
TN.P873
Proceedings of the European Powder Diffraction Conference (EPDIC)
Title
Publisher
Years
Volume
Where to Find
MIT Call Number
Proceedings for EPDIC 1-8 are published in:Materials Science Forum
TransTech
1991
1993
1994
1996
1998
2000
2001
2004
v 79-82
v 133-136
v 166-169
v 228-231
v 278-281
v 321-324
v 378-381
v 443-444
Proceedings for EPDIC 9 and 10 are published in: Zeitschrift fur Kristallographie
Oldenbourg Verlag
2006
v 23
Titles in Acta Crystallographica
Title
Publisher
Years
Volume
Where to Find
MIT Call Number
Acta Crystallographica
IUCr
1948-1967
v 1-23
VERA
Hayden Library Sci. Jrnls
QD.A189
Acta Cryst. A: Crystal Physics, Diffraction, Theoretical and General Crystallography
1968-1982
v A24-A38
VERA
Hayden Library Sci. Jrnls
QD.A189 Sect. A
Acta Cryst. B: Structural Crystallography and Crystal Chemistry
1968-1982
v B24-B38
VERA
Hayden Library Sci. Jrnls
QD.A189 Sect. B
Acta Cryst. A: Foundations of Crystallography
1983-
v A39-
VERA
Hayden Library Sci. Jrnls
QD.A189 Sect. A
Acta Cryst. B: Structural Science
1983-
v B39-
VERA
Hayden Library Sci. Jrnls
QD.A189 Sect. B
Acta Cryst. C: Crystal Structure Communications
1983-
v C39-
VERA
Hayden Library Sci. Jrnls
QD.A189 Sect. C
Acta Cryst. D: Biological Crystallography
1983-
v D39-
VERA
Hayden Library Sci. Jrnls
QD.A189 Sect. D
Acta Cryst. E: Structure Reports Online
2001-
v E57-
Acta Cryst. F: Structural Biology and Crystallization Communication
2005-
v F61-
Others
Title
Publisher
Years
Volume
Where to Find
MIT Call #
Journal of Applied Crystallography
IUCr
1968-
v 1-
1968-
v 1-
Hayden Library Sci. Jrnls
QD.J8213
American Mineralogist
MSA
1916-
v 1-
No access through MIT Libraries
Official journal website
Journal of Synchrotron Radiation
IUCr
1994-
v 1-
No access through MIT Libraries
Synchrotron Radiation Online
Databases
Databases and Reference Materials in Text, CD-ROM, or by Subscription
Title
Volume
Publisher
Year
Where to Find
MIT Call #
Powder Diffraction File
ICDD
2006
Available on X-Ray Lab PCs
Intl. Tables for X-ray Crystallography
vol 2-3 (of 4)
IUCr
1985
Hayden Library Science Ref.
QD945.I61 1985
vol 1-4 (of 4)
IUCr
1969
Hayden Library Stacks
QD945.I61 1969
vol 1-3 (of 3)
IUCr
1962
Hayden Library Stacks
Hayden Library Science Ref.
QD945.I61
Pauling File: Inorganic Materials Database and Design System
ASM
CD-ROM in Science Library
Binary Phase Diagrams
ASM
Phase Equilibria for Ceramists
ACerS
Inorganic Crystal Structure Database
FIZ
Cambridge Structure Database
CCDC
Reciprocal Net
NSF
Limited Public Access
See Peter Mueller for further information
Toth
Free Online Databases and Reference Materials
The name of the source is a link to its website, which will open in a separate window.
4% of the ICSD is freely available on the web
FIZ and NIST
Resources for studying the structures of biological macromolecules
RCSB
3D structural information about nucleic acids
Rutgers
Database of crystal structures, primarily from Acta. Cryst.
COD Project
Database of calculated crystal structures
COD Project
Crystallographic Database for Minerals and their Structural Analogues
Russian Foundation of Basic Reserach
Crystal Structure Database
Mineralogical Society of America
Crystal Structure Database
Univ. of Arizona
Mineralogy Database, incl. Crystal Structures and X-ray Powder Patterns
David Barthelmy
Display structures from M. Yoshida's Fullerene Library
Steffen Weber and M. Yoshida
Vol A: Space Group Symmetry
Vol A1: Symmetry relations between space groups
Vol B: Reciprocal space
Vol C: Mathematical, physical, and chemical tables
Vol D: Physical Properties of Crystals
Vol E: Subperiodic groups
Vol F: crystallography of biological macromolecules
Vol G: Definition and Exchange of crystallographic data
IUCr
Table of NIST SRMs for XRD with links to certificates
NIST
Tables of X-ray Properties of Elements (scattering factors, etc)
Erik Gullikson
Calculate X-ray absorption coefficients
NIST
Tools to calculate neutron scattering lengths, scattering densities, SANS
NIST
Calculate Neutron attenuation and activation
NIST
Table of X-ray absorption edge energies
Ethan Merritt
Javascripts for quick calculations for diffractometer settings
Stefan Krumm
vol 3: Alloy Phase Diagrams
ASM International
vol 10: Materials Characterization
ASM International
ASM International
ASM International
Comprehensive Index of Databases and Resources
Klaus-Peter Kelber
