DEBUSSY 2.0: the new release of a Debye user system for nanocrystalline and/or disordered materials

Abstract

The new release ofDEBUSSYis introduced, 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 general strategy of the suite remains unchanged, following a two-step approach managed by theCLAUDEandDEBUSSYprograms, respectively. The first step essentially consists in generating a database where structural, size and shape information on a nanocrystal population is stored; the second step consists in the calculation, through the Debye scattering equation, of the total diffraction pattern using the previously generated database and a set of model parameters provided by the user and then optimized by the program. The novelties lie in the computational, modelling and graphical levels, and several new programs and features have been added. Among these are a new general comprehensive input file format (.ddb) for the database generation, the automatic management of the space-group symmetry and .cif file, new nanocrystal shapes, size-dependent site occupancy factors and thermal parameters for each atomic species, new lattice expansion functions, and a newly developed algorithm for calculating the standard errors of the optimized parameters. TheCLAUDEsuite also includes a program for calculation of the pair distribution function. Last but not least, a graphical user interface, which makes it easier to edit input files, execute the programs of the suite in a chain-like way, and plot the results in an automatic or custom manner, is provided.