DebUsSy
DebUsSy is a free open-source package devoted to the application of the Debye function analysis of powder diffraction data from nanocrystalline, defective and/or nonperiodic materials. The software is made of two main suites: CLaUDe and Debussy.
CLaUDe (Crystalline Layered User Database) allows the user to efficiently build atomic clusters with different size and shape. The suite also includes a program for calculation of the pair distribution function.
Debussy uses the previously created database(s) and carries out a fast calculation of the diffraction profile of each cluster that contributes to the total pattern, according to a suitable and adjustable size-distribution function. The analysis can be performed on single- or multiple-phase specimens, trying to fit one or more experimental data sets collected with Synchrotron or laboratory X-ray, neutron and electron beams. For all radiation types, the scattering amplitudes/factors of atomic species are encoded into the program. Different options are also available to deal with lattice expansions or contractions variable with the crystal size. Both Chebyshev polynomials and experimentally collected data can be used to manage the background component.
An efficient graphical user interface allows the user to edit input files, execute the programs of the suites in a chain-like way, and display the results as predefined or customized plots.
RESEARCH AREA
KEYWORDS
Software Reference:
Cervellino A., Frison R., Bertolotti F. and Guagliardi A.
DEBUSSY2.0: the new release of a Debye User System for nanocrystalline and/or disordered materials
J. Appl. Crystallog. (2015). 48, 2026-2032; doi:10.1107/S1600576715020488
DebUsSy was applied and cited in
Carmona F.J., Dal Sasso G., Bertolotti F. et al. “The role of nanoparticle structure and morphology in the dissolution kinetics and nutrient release of nitrate-doped calcium phosphate nanofertilizers” (2020). Sci. Rep., 10, 12396. doi:10.1038/s41598-020-69279-2
Coduri M., Checchia S., Longhi M. et al. ”Rare earth doped ceria: The complex connection between structure and properties” (2018) Front. Chem., 6, 526. doi: 10.3389/fchem.2018.00526
Zenou V.Y., Bakardjieva S. “Microstructural analysis of undoped and moderately Sc-doped TiO2 anatase nanoparticles using Scherrer equation and Debye function analysis”, (2018) Mater. Charact., 144, 287-296. doi:10.1016/j.matchar.2018.07.022
Protesescu L., Yakunin S., Kumar S. et al. “Dismantling the ‘Red Wall’of Colloidal Perovskites: Highly Luminescent Formamidinium and Formamidinium-Cesium Lead Iodide Nanocrystals” (2017) ACS Nano, 11, 3119–3134. doi: 10.1021/acsnano.7b00116
Bertolotti F., Dirin D., Ibáñez M. et al. “Crystal symmetry breaking and vacancies in colloidal lead chalcogenide quantum dots” (2016) Nat. Mater. 15, 987–994. doi: 10.1038/nmat4661
