DEBUSSY: A free Software Package for DEBYE FUNCTION ANALYSIS of Nanocrystalline, Defective and Non-Periodic Materials by X-RAY, Neutron and Electron Powder Diffraction Data

 

TITLE

DEBUSSY: A free Software Package for DEBYE FUNCTION ANALYSIS of Nanocrystalline, Defective and Non-Periodic Materials by X-RAY, Neutron and Electron Powder Diffraction Data

STAFF

Antonietta Guagliardi
[*] Personale non strutturato: Federica Trudu

CNR MODULE

Commessa:  PM.P04.011 / Diffrazione e imaging a raggi x per l'ingegneria di materiali nanostrutturati e tessuti biologici e per la biodiagnostica
Modulo: PM.P04.011.001 / Sviluppo di metodi e caratterizzazione di materiali cristallini alla nano, micro e mesoscala

KEYWORDS

Computational Modelling, Free Software, Powder Diffraction, Total Scattering Methods, Debye Function Analysis

COLLABORATIONS
Synchrotron Light Source (SLS) & Paul Scherrer Institute (PSI), Switzerland
University of Insubria, Italy
University of Erlangen, Germany
DESCRIPTION

Debussy stands for Debye user system, a new Free Software Package completely dedicated to the Debye Function Analysis of nanocrystalline, defective and/or non-periodic powders through their X-ray, neutron and electron diffraction data. In fact, the advantage of the Debye Function (DF) approach is the ability of simultaneously account for both Bragg and diffuse sample scattering, computed from the distribution of the interatomic distances within the sample, which can be an ordered as well as a disordered material.  The main DF limitation has been, for decades, the very long computational time. A new, fast DF approach is implemented in Debussy, relying on the use of sampled inter-atomic distances and many additional tricks, which turned the method into an efficient tool for the quantitative structural and microstructural characterization of materials.  For nanocrystalline compounds, a Suite of 8 Programs is available to allow the users to build up uni- (spheres) or bi-variate (rods/platelets) families of atomistic models of nanocrystals of growing size, and the calculation and coding of their sampled distances in suitable databases. Colloidal gold nanoparticles mixing cuboctahedral, decahedral and icosahedral structure types and rod-like oxide nanoparticles with a bivariate lognormal size distribution have been successfully modelled (link pagina characterization of nanomaterials). 
The Debussy beta version is available for Linux and Mac OS X platforms.  Databases for cuboctahedral, decahedral and icosahedral structure types are delivered under request.

Work is in progress to deal with stacking faults, texture and instrumental broadening effects and to optimize the Suite for organic/polymeric nanomaterials, for which suitable and specific chemical tricks seems to be introduced.

DEBUSSY

Debussy analysis of TiO2 Nanoparticles: best fit, bivariate lognormal size distribution and atomistic model showing the average size/shape of nanocrystals population.

CONTACTS

 

Guagliardi Antonietta
Email : antonietta.guagliardiATic.cnr.it
Tel : +39 031-2386636