Program

The 17th Canadian Powder Diffraction Workshop 

May 3 – 6, 2024 in Windsor, ON, Canada

  • Pre-workshop activities

Since several software packages will be used during the workshop, please ensure that you have them working properly on your laptops. Let us know if you experience any problems during installation.

FULLPROF – free download from https://www.ill.eu/sites/fullprof/php/downloads.html

GSAS-II – free download from https://subversion.xray.aps.anl.gov/trac/pyGSAS/wiki/InstallWindows

FOX – free download from https://objcryst-fox.readthedocs.io/en/latest/

Avogadro – https://avogadro.cc/

OpenBABEL – https://github.com/openbabel/openbabel/releases

EXPO – register to download from https://www.ba.ic.cnr.it/softwareic/expo/expo2014-download/

DIOPTAS – free download from http://www.clemensprescher.com/programs/dioptas

  • Program

Prerequisite

Installation of required software

GSAS-II (Free), FULLPROF (Free), FOX (Free), EXPO (free but registration), DIOPTAS (free), OpenBABEL (free), Avogadro (free), TOPAS (license), HighScorePlus (license), MDI JADE (license), CCDC: Mogul, ConQuest (license)

Through the links on CNCC website

May 3rd (Friday): Crystallography in Powder X-ray Diffraction (Day 1)

8:00 – 8:30

Toldo 204

Registration and light breakfast

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8:30 – 8:45

Toldo 204

Welcome to CPDW17 and Introductions

Anton and Nick

8:45 – 9:00

Toldo 204

Software installation

Everyone

9:00 – 9:30

Toldo 204

X-ray sources, optics, detectors, and instrument geometries

Nick Vukotic

9:30 – 10:00

Toldo 204

Powder X-ray diffraction: Bragg’s law, basics of diffraction; peak positions, intensities and FWHM

Nate Henderson

10:00 – 10:30

Toldo 204

Sample preparation

Nate Henderson

10:30 – 10:45

Coffee break

10:45 – 11:00

Toldo 204

Crystallography with PXRD vs. SC-XRD: β€œThe players may have changed but the game remains the same”

Anton Dmitrienko

11:00 – 11:45

Toldo 204

Symmetry, unit cells and crystal classes, Bravais lattices, space groups and systematic absences

Joel Reid

11:45 – 13:00

Lunch Break

13:00 – 13:45

Toldo 204

Intro into GSAS-II. Functions and new features

Bob Von Dreele

13:45 – 14:30

Toldo 204

Indexing strategies: LS-refinement of the analogue, autoindexing methods.

Anton Dmitrienko

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14:30 – 15:30

Toldo 204

Indexing tutorial: FullProf (ITO, DICVOL, TREOR, McMaille), ChekCELL, MDI JADE

Joel, Anton, Tom

15:30 – 15:45

Coffee break

15:45 – 16:45

Breakout indexing tutorial:

Proto: PDAnalysis, MDI JADE – Toldo 203,

Bruker: TOPAS – Toldo 204

Izabela, Nate, Anton, Tom

16:45 – 17:00

Toldo 204

Integration: introduction to Pawley and LeBail approach

Anton Dmitrienko

17:00 – 17:30

Toldo 204

Integration tutorial: GSAS-II

Joel Reid

May 4th (Saturday): Crystallography in Powder X-ray Diffraction (Day 2)

8:00 – 8:30

Toldo 204

Light breakfast: snacks and coffee

8:30 – 9:00

Toldo 204

Building starting model: geometry of the fragments, rigid bodies, degrees of freedom and constraints, Fenske-Hall Z-matrix

Joel Reid

9:00 – 9:30

Toldo 204

Tutorial: Import fragments from CCDC with OpenBABEL, or BYOB (build-you-own-block) approach (Avogadro and low-level DFT)

Joel Reid

9:30 – 10:00

Toldo 204

Structure solution ab initio: deterministic vs. stochastic methods, analogies between PXRD and SC. Charge flipping, simulated annealing and parallel tempering, genetic algorithm, particle swarm optimization.

Anton Dmitrienko

10:00 – 11:00

Toldo 204

Tutorial: Structure solution with FOX (Parallel tempering) and EXPO (direct methods). Generate a quick CIF.

Joel Reid

11:00 – 11:40

Tour to the HT-materials discovery lab (CORe 122c, 304)

Anton, Nick

11:40 – 13:00

Lunch break

13:00 – 14:00

Toldo 204

Rietveld refinement theory

Bob Von Dreele

14:00 – 15:00

Toldo 204

Tutorial: Basic principles of crystal structure refinement with GSAS-II

Joel Reid

15:00 – 15:15

Coffee break

15:15 –16:15

Toldo 204

Tutorial: Refinement of organic molecules using bond and angle restraints in GSAS-II

Joel Reid

16:15 – 17:15

Breakout sessions:

Proto: basics of PDAnalysis, Rietveld in JADE – Toldo 203

Bruker: Rietveld refinement in TOPAS – Toldo 204

Tom, Anton, Nate, Izabela

17:15 – 17:45

Toldo 204

Structure Validation: statistical approach in MOGUL and DFT approach (RSMD)

Joel Reid

After 17:45

Happy hour at Rock Bottom (Sandwich area)

May 5th (Sunday): Phase Analysis and High-Throughput PXRD (Day 3)

8:00 – 8:30

Toldo 203

Light breakfast: snacks and coffee

8:30 – 9:15

Toldo 203

Phase ID

Tom Blanton

9:15 – 10:00

Toldo 203

Databases (PDF, partnerships with FIZ, CCDC, LPF)

Tom Blanton

10:00 – 10:15

Coffee break

10:15 – 11:15

Breakout tutorial session: Phase analysis

MDI JADE – Toldo #104

Proto: PDAnalysis – Toldo #203

Bruker: EVA – Toldo #204

Nate, Anton, Tom, Izabela

11:15 – 12:00

Toldo 204

Quantitative phase analysis theory: Rietveld & RIR

Nate Henderson

12:00 – 13:00

Lunch break

13:00 – 13:30

Toldo 204

Tutorial: phase quantification via whole profile fitting

Joel Reid

13:30 – 14:00

Toldo 204

Tutorial: phase quantification via RIR

Tom Blanton

14:00 – 14:30

Toldo 203

High-throughput PXRD: common principles and challenges

Nick Vukotic

14:30 – 15:00

Toldo 203

Group discussion on HT-PXRD in self-driving Labs

Nick, Tom

15:00 – 15:15

Coffee break

15:15 – 15:45

Toldo 203

Cluster analysis

Nate Henderson

15:45 – 16:15

Toldo 203

Tutorial: Calibration of 2D detector with a standard and integration in Dioptas and GSAS-II

Joel Reid

16:15 – 17:00

Toldo 203

Panel board: I want to be a crystallographer, where do I start?

Everyone

May 6th (Monday): Wrapping up (Day 4)

8:30 – 9:00

Light breakfast: snacks and coffee

9:00 – 10:00

Toldo 204

Preparation for flash presentations and Q&A session

Everyone

10:00 – 13:00

Toldo 204

Students’ flash presentations

Everyone

13:00 – 13:15

Toldo 204

Closing remarks

Everyone

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