About

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What is Debussy?

Debussy is a package of programs implementing a fast approach to the Debye Scattering Equation (DSE), for computing total scattering data from nanocrystalline and/or defective materials. It is written in Fortran90, while its GUI is in Python3. Is a free open-source software published under the terms of the GNU General Public License Version 3.

What can Debussy do?

Debussy can be used to perform a full analysis of Small angle (SAXS) and Wide angle (WAXS) total scattering data, from modelling to fitting.

A common analysis workflow consist in two main steps:

1. Building a database of atomic clusters of variable size where the atomic coordinates and the inter-atomic distances are stored. This is performed by the Claude (Crystalline LAyered User DatabasE) module. Different clusters shapes (e.g. spheres, cubes, prisms, cylinders…) are available.

2. Calculation of the Debye function and refinement of model parameters against SAXS/WAXS data. This is performed by the Debussy (DEBye USer SYstem) module. The program offers different kind of global optimisation algorithms to refine the model against experimental total scattering data and to extract quantitative structural informations like: lattice constants, strain, site occupation factors, thermal parameters and domain size distributions.
   

You can find how to get started with Debussy here. If you have questions about Debussy, contact us!

What are the features of Debussy?

Here some of the main features of Debussy:

• Analysis on single- or multiple-phase specimens;
• Fitting on one or more experimental data set simultaneously (e.g. SAXS and WAXS datasets);
• Fitting of data sets collected with synchrotron or laboratory X-ray instruments;
• All scattering amplitudes/factors of atomic species are already encoded into the program;
• Background components treated with experimental data or Chebyshev polynomials;
• Modelling of lattice expansions/contractions, site occupancy factors, Debye-Waller factors upon cluster sizes variation.

Who made Debussy and when?

In 2006 Antonio Cervellino and Antonietta Guagliardi developed a new approach for the evaluation of Fourier patterns of model structures. This made feasible the employment of a DSE-based technique to model scattering data from nanomaterials. Few years later, in 2010, the same authors released the first version of Debussy, that included a full workflow to perform data analysis, from modelling to fitting.

In 2015, Antonio Cervellino, Ruggero Frison, Federica Bertolotti and Antonietta Guagliardi released the Debussy 2.0. This update introduced many new features, including a Graphical User Interface (GUI), the treatment of Compton scattering and a more robust statistical treatment of fitting parameters.

Debussy is still developed and maintained by the jointed efforts of ToScaLab members (Uninsubria/IC-CNR), Antonio Cervellino (SLS/PSI) and Ruggero Frison (UZH).

How can I find out more about Debussy?

If you want to learn how to use the software, visit the getting started section of this website.
The full documentation of the software is provided in the manuals.
For an in-depth explanation of the central concepts regarding the software and their implementations please refer to the following publications:

• A. Cervellino, R. Frison, F. Bertolotti and A. Guagliardi, J. Appl. Cryst., 2015, 48, 2026-2032;
• A. Cervellino, C. Giannini and A. Guagliardi, J. Appl. Cryst., 2010, 43, 1543-1547;
• A. Cervellino, C. Giannini and A. Guagliardi, J. Comput. Chem., 2006, 27, 995-1008.
  

If you are interested in attending a school on how to use Debussy and total-scattering approaches, we suggest following the news of the ToScaLab social profile on Facebook. A school on the topic is generally held once a year.

What has been done with Debussy?

Here some highlight studies:

• A deep learning approach for quantum dots sizing from wide-angle X-ray scattering data.
• Size- and Temperature-Dependent Lattice Anisotropy and Structural Distortion in CsPbBr3 Quantum Dots by Reciprocal Space X-ray Total Scattering Analysis.
• Coupling to octahedral tilts in halide perovskite nanocrystals induces phonon-mediated attractive interactions between excitons.
• Site-occupancy factors in the Debye scattering equation. A theoretical discussion on significance and correctness.
• Effects of Structural and Microstructural Features on the Total Scattering Pattern of Nanocrystalline Materials.
• Size Segregation and Atomic Structural Coherence in Spontaneous Assemblies of Colloidal Cesium Lead Halide Nanocrystals.
• Band Gap Narrowing in Silane-Grafted ZnO Nanocrystals. A Comprehensive Study by Wide-Angle X-ray Total Scattering Methods.
• On the amorphous layer in bone mineral and biomimetic apatite: A combined small- and wide-angle X-ray scattering analysis.
• Structure, Morphology, and Faceting of TiO₂ Photocatalysts by the Debye Scattering Equation Method. The P25 and P90 Cases of Study.
• Crystal Structure, Morphology, and Surface Termination of Cyan-Emissive, Six-Monolayers-Thick CsPbBr₃ Nanoplatelets from X-ray Total Scattering.
• Size-Dependent Fault-Driven Relaxation and Faceting in Zincblende CdSe Colloidal Quantum Dots.
• When Crystals Go Nano–The Role of Advanced X‐ray Total Scattering Methods in Nanotechnology.
• Coherent nanotwins and dynamic disorder in caesium lead halide perovskite nanocrystals.
• Crystal symmetry breaking and vacancies in colloidal lead chalcogenide quantum dots.
• Magnetite–Maghemite Nanoparticles in the 5–15 nm Range: Correlating the Core–Shell Composition and the Surface Structure to the Magnetic Properties.
• From Paracrystalline Ru(CO)₄ 1D Polymer to Nanosized Ruthenium Metal.
• Size and Shape Dependence of the Photocatalytic Activity of TiO₂ Nanocrystals.
• Determination of nanoparticle structure type, size and strain distribution from X-ray data for monatomic fcc-derived non-crystallographic nanoclusters.