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The Power of Powder Diffraction

Erice, Italy, 2-12 June 2011

Structural crystallography is often thought to be synonymous with single-crystal crystallography, yet for several decades, powder diffraction has made important contributions to the understanding of materials structure and behaviour. However, it is perhaps the last decade that has seen some of the most remarkable breakthroughs in experimental powder diffraction and in the analysis of powder diffraction data, to the extent that it is no longer considered to be an analytical technique of last resort. Instrumentation at both the laboratory and facility level has become increasingly versatile to the extent that throughput and resolution are no longer mutually exclusive. In the field of data analysis, ingenious algorithms that take full advantage of modern computing power have meant that inorganic, molecular and even protein structures are being solved and refined relatively routinely. The 44th crystallographic course at the Ettore Majorana Centre was intended to serve as a complete introduction to the diverse field of powder diffraction, and to provide a firm grounding for attendees, from which to build future research achievements.

Meeting report

Download the course book

These presentations are also available on YouTube


 

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Photograph © Peter Mueller 2011

Day 1 - Fundamentals

Martin Schmidt: Introduction to Erice (with Photos)

Bill David:
Introduction to the Course
[Powder Diffraction - by Decades]
(18 min 16 sec)

Bill David:
Powder Diffraction - by Decades
[Powder Diffraction - by Decades]
(41 min 36 sec)

Kenneth Shankland:
Data Collection - Good Practices
[Data Collection]
(48 min 53 sec)

Peter W. Stephens:
Indexing Powder Diffraction Data
[Indexing]
(44 min 20 sec)

Peter W. Stephens:
Rietveld Refinement
[Rietveld Refinement]
(48 min 16 sec)

Lynne McCusker:
Structure Solution Overview
[Structure solution]
(54 min 02 sec)

Radovan Cerny:
Inorganic Materials
[Inorganic materials]
(46 min 11 sec)

Kenneth Shankland:
Organic Materials
[Organic materials]
(61 min 53 sec)

Day 2 - Instrumentation at the Frontiers

Pamela Whitfield:
Laboratory X-ray Diffraction
[Lab XRD]
(53 min 40 sec)

Fabia Gozzo:
Synchrotron X-ray Diffraction
[Synchrotron XRD]
(49 min 04 sec)

Laurent Chapon:
Neutron Powder Diffraction
[Neutron PD]
(46 min 32 sec)

Andy Fitch:
Ultrafast Powder Diffraction
[Ultrafast PD]
(49 min 27 sec)

Colin Pulham:
Taking it to Extremes
[Ultrafast PD]
(49 min 42 sec)

Laurent Chapon:
Introduction to Fullprof
[Fullprof]
(45 min 16 sec)

Bob Von Dreele:
Introduction to GSAS and GSAS-II
[GSAS]
(29 min 54 sec)
(PDF version)

Day 3 - Structure Solution

Carmelo Giacovazzo:
Structure Solution Using Direct Methods
[Direct methods]
(49 min 21 sec)

Chris Gilmore:
Structure Solution Using Maximum Entropy Methods
[Maximum entropy]
(26 min 55 sec)

Lukas Palatinus:
Structure Solution Using Charge Flipping
[Maximum entropy]
(48 min 25 sec)

Kenneth Shankland:
Structure Solution Via Global Optimization Methods
[Maximum entropy]
(48 min 02 sec)

Angela Altomare:
Introduction to EXPO
[Maximum entropy]
(47 min 42 sec)

Radovan Cerny:
Introduction to Fox
[Maximum entropy]
(40 min 41 sec)

Day 4 - Big Challenges

Jon Wright:
Proteins and Powders - Technical Developments
[Maximum entropy]
(49 min 02 sec)

Irene Margiolaki:
Proteins and Powders - An Overview
[Maximum entropy]
(49 min 23 sec)

Joel Bernstein:
Pharmaceuticals and Powders - An Overview
[Pharmaceuticals]
(50 min 32 sec)

Bill David:
Parametric Powder Diffraction
[Parametric PD]
(48 min 05 sec)

Day 5 - Powder Plus

Christian Baerlocher:
Powder Diffraction and Electron Microscopy - A Powerful Combination (no sound)
[XPD and EM]
(36 min 17 sec)
(PDF version)

Yaroslav Filinchuk:
In-situ Powder Diffraction (no sound)
[In situ PD]
(11 min 29 sec)

Laurent Chapon:
Powder Diffraction and Magnetism
[Magnetism]
(25 min 03 sec)

Lubo Smrcok:
Computational Methods
[Computational Methods]
(32 min 34 sec)

Kenneth Shankland:
DASH
[DASH]
(32 min 34 sec)

Lukas Palatinus:
Superflip
[Superflip]
(13 min 37 sec)

Arnt Kern:
TOPAS
[TOPAS]
(40 min 46 sec)

Day 6 - Less Than Perfect

Matteo Leoni:
Imperfections
[Imperfections]
(14 min 37 sec)

Tamaá Ungár:
Faulting
[Faulting]
(40 min 26 sec)
(PDF version)

Simon Billinge:
Atomic Pair Distribution Function Analysis
[PDF]
(13 min 12 sec)

Yuri Andreev:
Debye Analysis
[PDF]
(37 min 20 sec)

Day 7 - Quantitative

Ian Madsen: Quantitative Phase Analysis

Arnt Kern:
Quantifying Amorphous Phases
[Quantifying Amorphous Phases]
(44 min 17 sec)

Luca Lutterotti:
Quantitative Phase Analysis
[Quantitative Phase Analysis]
(43 min 33 sec)

Day 8 - Texture: Friend and Foe

Bob Von Dreele:
Introduction to Texture
[Quantitative Phase Analysis]
(47 min 21 sec)

Christian Baerlocher:
Texture and Structure Solution
[Texture]
(40 min 52 sec)
(PDF version)

Gilberto Artioli:
Powder Diffraction and Cultural Heritage
[Cultural Heritage]
(50 min 27 sec)
(PDF version)

Xun-Li Wang:
Railway Lines to Airbus Wings
[Railway Lines]
(48 min 45 sec)

Luca Lutterotti:
Introduction to MAUD
[MAUD]
(52 min 53 sec)
Rietveld Refinement and MAUD (PDF)

Day 9 - Crystal Ball Gazing

Robert Dinnebier: Pushing the Limits of Powder Diffraction