Whole powder pattern modelling

A new approach for the modelling of diffraction patterns without using analytical profile functions is described and tested on ball milled f.c.c. Ni powder samples. The proposed whole powder pattern modelling (WPPM) procedure allows a one‐step refinement of microstructure parameters by a direct mode...

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Bibliographic Details
Published in:Acta crystallographica. Section A, Foundations of crystallography Foundations of crystallography, 2002-03, Vol.58 (2), p.190-200
Main Authors: Scardi, P., Leoni, M.
Format: Article
Language:English
Subjects:
Applied sciences
Condensed matter: structure, mechanical and thermal properties
Exact sciences and technology
Metals. Metallurgy
modelling
Neutron diffraction and scattering
Physics
powder diffraction
Single-crystal and powder diffraction
Structure of solids and liquids
crystallography
X-ray diffraction and scattering
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Description
Summary:A new approach for the modelling of diffraction patterns without using analytical profile functions is described and tested on ball milled f.c.c. Ni powder samples. The proposed whole powder pattern modelling (WPPM) procedure allows a one‐step refinement of microstructure parameters by a direct modelling of the experimental pattern. Lattice parameter and defect content, expressed as dislocation density, outer cut‐off radius, contrast factor, twin and deformation fault probabilities), can be refined together with the parameters (mean and variance) of a grain‐size distribution. Different models for lattice distortions and domain size and shape can be tested to simulate or model diffraction data for systems as different as plastically deformed metals or finely dispersed crystalline powders. TEM pictures support the conclusions obtained by WPPM and confirm the validity of the proposed procedure.
ISSN:0108-7673
1600-5724
DOI:10.1107/S0108767301021298