Detailed Program

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MONDAY MORNING

Introduction to Crystallography – Joel Reid

  1. Crystals, symmetry and space groups
  2. Miller indices and interplanar spacing

Powder diffraction  –  Joel Reid

  1. Diffraction and the Bragg law
  2. Peak intensities (scattering factor, structure factor)

 PXRD data acquisition and instrumentation – Brian Toby

  1. Why rings and what is so hard about PD
  2. X-rays vs. Neutrons
  3. Lab vs. synchtrotron
  4. Instrument types/ detection
  5. Choosing an instrument

MONDAY AFTERNOON

  • Students install GSAS II in their computers. Online support available (CLS IT).

TUESDAY MORNING

Bragg reflections/profile analysis – James Kaduk

  1. Instrumental and specimen contributions to the profiles
  2. Size/microstain analysis
  3. Texture

The Rietveld Method – Robert von Dreele

  1. Least squares
  2. Rietveld refinement
  3. leBail / Pawley
  4. Refinement completion
  5. Judging quality

GSAS overview – Robert von Dreele

  1. GUI overview
  2. Refinement, order to add parameters (NB: do worst first; no fixed recipe)
  3. Try examples in the afternoon from Youtube

TUESDAY AFTERNOON

  • Individual work on GSAS II examples proposed in the morning. Online support available (GK, BM, JR).

WEDNESDAY MORNING

Sample Preparation in the Laboratory and XRD Applications Overview – Nathan Henderson

  1. Common sources of error and general strategies for sample preparation using laboratory XRD
  2. Overview of different sample types and applications of XRD (demonstrations using Bruker software suites, EVA, TOPAS)

Solving crystal structures – James Kaduk

  1. Reciprocal space methods – direct methods and charge flipping
  2. Real space methods – structure prediction
  3. Monte Carlo Simulated annealing – hybrid method

Quantitative phase analysis – James Kaduk

  1. Qualitative analysis first
  2. Classical quantitative analysis – single peaks/clusters
  3. Full-pattern quant – Rietveld and structureless

WEDNESDAY AFTERNOON

  • Individual work on webPDF and JADE online if available
  • Individual work on GSAS II examples

THURSDAY MORNING

Rigid bodies, MOFs and GSAS II – Brian Toby

  1. Why use constraints; what are rigid bodies?
  2. Two types of rigid bodies in GSAS-II
  3. Generating rigid bodies & placing them in a unit cell
  4. Refining with rigid bodies

Reciprocal space – MAX3D software – James Britten

  1. Single crystals and thin films
  2. Texture (a refresher)
  3. Reciprocal space maps
  4. Visualization
  5. Example recommendation for the afternoon

Thin film characterization – Beatriz Moreno

  1. Thin films
  2. Small angle x-ray reflectivity
  3. Grazing incidence diffraction

THURSDAY AFTERNOON

  • Install Max3D and follow example recommended
  • Individual work on GSAS II example recommended

FRIDAY MORNING

Neutron diffraction – Graham King

  1. Comparison among x-rays vs neutrons vs electron diffraction
  2. Neutron instrumentation
  3. Magnetic structure determination
  4. Available software

Pair Distribution function – Stefan Kycia

  1. Theory
  2. Examples
  3. Experimental setup and data acquisition

PDF data reduction and analysis – Graham King

  1. From the detector image to the final PDF data
  2. Programs available for data analysis
  3. Step by step example
  4. Instructions for the individual work in the afternoon

Last words, summary of the workshop, good bye and fill up survey.

FRIDAY AFTERNOON

What is a synchrotron good for, besides super awesome XRD – Feizhou He

  1. Synchrotrons 101
  2. Absorption
  3. Imaging
  4. The Canadian Light Source
  • Install PDFgui and follow PDF example YouTube video