Modeling WAXTS patterns

Original modeling approaches are developed, in collaboration with the Paul Scherrer Institute, to perform Wide Angle X-ray Total Scattering analysis of nanosized powders and colloidal solutions. Methods are tailored mainly to reciprocal space analysis, using the Debye equation. Such an approach allows a multiple-scale characterization (from atomic to nm length scale) to be performed and quantitative information simultaneously extracted on:

Crystal structure

Stoichiometry and phase composition

NCs size, shape and their distributions

Strain and defects

Core-shell structure

The Debussy Suite of Programs

The DebUsSy (Debye User System) Suite is an open source project implementing original algorithms and models aiming at performing the Debye Function Analysis (DFA) of NanoMaterials. Following a two-step strategy, the suite enables the users to: i) constructing (in real space) populations of nanocrystals and choosing their size range and their (iso- or anisotropic) shape; ii) obtaining their scattering pattern (in reciprocal space) using a fast Debye equation; iii) optimizing (size-dependent) structural and microstructural parameters (atomic Debye-Waller and site occupancy factors, strain of distances, size and morphology) until the simulation best matches the experimental pattern.

DebUsSy is available for Linux and Mac @ debussy.sourceforge.net.

A python-based easy-to-use GUI is included in DebUsSy 2.0, implementing many new exciting options.