Rietveld Refinement

Almost 50 years have passed since the famous papers of Hugo Rietveld from the late sixties where he describes a method for the refinement of crystal structures from neutron powder diffraction data. Soon after, the potential of the method for laboratory X-ray powder diffraction was discovered. Although the method is now widely accepted, there are still many pitfalls in the theoretical understanding and in practical daily use.

This book closes the gap with a theoretical introduction for each chapter followed by a practical approach. The flexible macro type language of the Topas Rietveld software can be considered as the defacto standard.

Autorentext

Robert Dinnebier, MPI for Solid State Res., Ger.; Andreas Leineweber, TU Bergakademie Freiberg, Ger.; John S.O. Evans, Durham Univ., UK.

Inhalt

• Basics of powder diffraction
• The Rietveld formula
• Whole Powder Pattern Fitting (Pawley, LeBail, Rietveld)
• Concept of Convolution
• Deriving the instrumental resolution function
• Global versus local optimization
• Structure determination
• Fourier analysis
• Isotropic and anisotropic microstructural properties
• Rigid bodies, constraints, restraints
• Sequential versus parametric Rietveld refinement
• Symmetry and rotational modes
• Modelling stacking faults
• Quantitative phase analysis
• Determination of amorphous content
• Agreement factors
• Macro programming