Numerical modelling of material samples that diffract neutrons and X-rays.
- Introduction to numerical models of crystalline and polycrystalline samples
- Incorporating physical properties of materials (crystal structure, texture, strain) into simulations
- Simulation of diffraction experiments to generate realistic, labelled datasets
- Connecting material models with full beamline digital twins
By the end of this session, participants should be able to:
- Build a basic sample model for powder or single-crystal diffraction in McStas/McXtrace
- Run a full virtual diffraction experiment from source to detector
- Generate annotated diffraction datasets suitable for supervised AI training
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