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
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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 |
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May 3rd (Friday): Crystallography in Powder X-ray Diffraction (Day 1) |
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8:00 – 8:30 Toldo 203 |
Registration and light breakfast |
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8:30 – 8:45 Toldo 204 |
Welcome to CPDW17 and Introductions |
Anton and Nick |
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8:45 – 9:00 Toldo 204 |
Software installation |
Everyone |
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9:00 – 9:30 Toldo 204 |
X-ray sources, optics, detectors, and instrument geometries |
Nick Vukotic |
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9:30 – 10:00 Toldo 204 |
Powder X-ray diffraction: Bragg’s law, basics of diffraction; peak positions, intensities and FWHM |
Nate Henderson |
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10:00 – 10:30 Toldo 204 |
Sample preparation |
Nate Henderson |
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10:30 – 10:45 Toldo 203 |
Coffee break |
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10:45 – 11:00 Toldo 204 |
Crystallography with PXRD vs. SC-XRD: “The players may have changed but the game remains the same” |
Anton Dmitrienko |
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11:00 – 11:45 Toldo 204 |
Symmetry, unit cells and crystal classes, Bravais lattices, space groups and systematic absences |
Joel Reid |
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11:45 – 13:00 |
Lunch Break |
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13:00 – 13:45 Toldo 204 |
Intro into GSAS-II. Functions and new features |
Bob Von Dreele |
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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 |
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15:30 – 15:45 Toldo 203 |
Coffee break |
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15:45 – 16:45 |
Breakout indexing tutorial: Proto: PDAnalysis, MDI JADE – Toldo 203, Bruker: TOPAS – Toldo 204 |
Izabela, Nate, Anton, Tom |
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16:45 – 17:00 Toldo 204 |
Integration: introduction to Pawley and LeBail approach |
Anton Dmitrienko |
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17:00 – 17:30 Toldo 204 |
Integration tutorial: GSAS-II |
Joel Reid |
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May 4th (Saturday): Crystallography in Powder X-ray Diffraction (Day 2) |
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8:00 – 8:30 Toldo 203 |
Light breakfast: snacks and coffee |
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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 |
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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 |
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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 |
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10:00 – 11:00 Toldo 204 |
Tutorial: Structure solution with FOX (Parallel tempering) and EXPO (direct methods). Generate a quick CIF. |
Joel Reid |
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11:00 – 11:40 |
Tour to the HT-materials discovery lab (CORe 122c, 304) |
Anton, Nick |
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11:40 – 13:00 |
Lunch break |
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13:00 – 14:00 Toldo 204 |
Rietveld refinement theory |
Bob Von Dreele |
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14:00 – 15:00 Toldo 204 |
Tutorial: Basic principles of crystal structure refinement with GSAS-II |
Joel Reid |
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15:00 – 15:15 |
Coffee break |
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15:15 –16:15 Toldo 204 |
Tutorial: Refinement of organic molecules using bond and angle restraints in GSAS-II |
Joel Reid |
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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 |
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17:15 – 17:45 Toldo 204 |
Structure Validation: statistical approach in MOGUL and DFT approach (RSMD) |
Joel Reid |
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After 17:45 |
Happy hour at Rock Bottom (Sandwich area) |
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May 5th (Sunday): Phase Analysis and High-Throughput PXRD (Day 3) |
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8:00 – 8:30 Toldo 203 |
Light breakfast: snacks and coffee |
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8:30 – 9:15 Toldo 204 |
Phase ID |
Tom Blanton |
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9:15 – 10:00 Toldo 204 |
Databases (PDF, partnerships with FIZ, CCDC, LPF) |
Tom Blanton |
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10:00 – 10:15 |
Coffee break |
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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 |
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11:15 – 12:00 Toldo 204 |
Quantitative phase analysis theory: Rietveld & RIR |
Nate Henderson |
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12:00 – 13:00 |
Lunch break |
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13:00 – 13:30 Toldo 204 |
Tutorial: phase quantification via whole profile fitting |
Joel Reid |
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13:30 – 14:00 Toldo 204 |
Tutorial: phase quantification via RIR |
Tom Blanton |
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14:00 – 14:45 Toldo 204 |
Introduction to non-ambient XRD |
Andrew Jones |
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14:45 – 15:15 Toldo 204 |
Group discussion on HT-PXRD in self-driving Labs |
Nick, Tom |
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15:15 – 15:30 Toldo 203 |
Coffee break |
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15:30 – 16:00 Toldo 203 |
Cluster analysis |
Nate Henderson |
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16:00 – 16:30 Toldo 203 |
Tutorial: Calibration of 2D detector with a standard and integration in Dioptas and GSAS-II |
Joel Reid |
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16:30 – 17:30 Toldo 203 |
Panel board: I want to be a crystallographer, where do I start? |
Everyone |
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May 6th (Monday): Wrapping up (Day 4) |
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8:30 – 9:00 Toldo 203 |
Light breakfast: snacks and coffee |
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9:00 – 10:00 Toldo 204 |
Preparation for flash presentations and Q&A session |
Everyone |
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10:00 – 13:00 Toldo 204 |
Students’ flash presentations |
Everyone |
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13:00 – 13:15 Toldo 204 |
Closing remarks |
Everyone |