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From scientific question to the right method
Different materials call for different tools. Here is a sample of the material classes and scientific problems we are usually called in for — and which method answers which question.
Functional materials
Ferroelectrics & relaxors
- Typical question
- What local distortions and correlations sit behind the macroscopic response?
- Suitable method
- PDF, RMC / big-box modelling, Rietveld
- Likely outcome
- Local polar structure and its relation to the average structure.
Oxides
Perovskite oxides
- Typical question
- How do octahedral tilts and cation disorder differ locally and on average?
- Suitable method
- Rietveld, PDF, variable-temperature series
- Likely outcome
- Average and local structure of distorted or compositionally complex perovskites.
Ceramics
Functional ceramics
- Typical question
- Which phases form, and how does structure evolve with composition or processing?
- Suitable method
- Rietveld, quantitative phase analysis
- Likely outcome
- Phase fractions, lattice parameters and structure–property trends.
Energy
Energy materials
- Typical question
- How does structure change during synthesis, cycling or operation?
- Suitable method
- In-situ / operando PXRD, PDF
- Likely outcome
- Structural changes tracked against composition, state of charge or temperature.
Nanoscale
Nanomaterials
- Typical question
- What is the real atomic arrangement when Bragg peaks are broad or weak?
- Suitable method
- Total scattering, PDF modelling
- Likely outcome
- Local coordination, finite-size effects and deviations from the ideal structure.
Disorder
Disordered & amorphous materials
- Typical question
- What short- and medium-range order remains without long-range periodicity?
- Suitable method
- PDF, RMC, big-box modelling
- Likely outcome
- Quantitative real-space structure where conventional crystallography fails.
Pharmaceuticals
Pharmaceutical polymorphs
- Typical question
- Which polymorph or amorphous fraction is present, and does it change?
- Suitable method
- PXRD phase analysis, PDF where needed
- Likely outcome
- Polymorph identification and crystallinity tracking.
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