TOPAS Tutorials

Owned by Daniel Irving
Last updated: Oct 31, 2024
2 min read

Here you will find all of the TOPAS tutorials presented at the XPDF Analysis Workshop 2024.

Not all tutorials will be of relevance to your analysis needs, so feel free to pick and choose which tutorials you follow. We do however recommend all to complete tutorials 1-3 to understand the core theory.

Here you will find a summary of what each tutorial includes:

Tutorial

Summary

Appropriate to:

Prerequisite

Tutorial

Summary

Appropriate to:

Prerequisite

Introduction to TOPAS and jEdit

Basic overview of TOPAS, the macros available, brief descriptions and simple Pawley refinements.

Reference for all

People completely new to TOPAS should complete the Pawley refinement before moving on

N/A

  1. PDF Introduction - Basic Refinements

How to run a simple PDF refinement using the PDF macros.

All

N/A

  1. Instrumental Parameters - dQ, alpha and lor

Deeper dive into what the dQ, alpha and Lorentzian functions do and how to asertain them from your PDF instrument.

All

N/A

  1. Correlation Motion - Beq Parameters

Discussion of the beq parameters within PDF refinements and how they differ to the standard thermal parameters in diffraction experiements.

All

N/A

  1. Combining Data - The Power of Dual Refinements

How to use X-ray and neutron PDF data to obtain the best possible fit.

Dual radiation (X-ray/Neutron) source users

1-3

  1. Rigid Bodies - Paracetamol & Well-defined Geometries

How to use the (1) rigid body editor, (2) how to create rigid bodies and (3) how to use rigid bodies in a refinement

Organics, pharmaceuticals and rigid structures

1-3

  1. Structural Disorder - BaTiO3 Modelling Different r Regions

How to simulataneously model low- and high-r regions.

Solid state materials and materials that deviate from the average space group at low-r

1-3

  1. Chemical Disorder - Cu3Au/LiNi0.5Mn1.5O4 Short to Long Range Refinements (STLR)

Fitting local disorder alongside average structure using STLR and box-car type refinements

Materials that exhibit average and local structure that can be modelled using small-box refinements

1-3, 6

  1. Nanostructures - C60 Refinement

Fitting nanostructures by modelling local, average and intermolecular interactions

Nanostructured materials and intermolecular interactions over large length scales

1-3, 7

  1. Nanoparticles - Fe2O3 Refinement

Fitting nanoparticles using both macros methodolgies that match peak cut offs and supercell methodologies

Nanomaterials that have an observable length scale in PDF

1-3, 8

For any further information, comments or queries, please contact xpdf@diamond.ac.uk

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