Recent developments in the texture analysis program ANAELU

• Published in: Journal of materials science. Materials in electronics 2018-09, Vol.29 (18), p.15376-15382
• Main Authors: Burciaga-Valencia, Diana C., Villalobos-Portillo, Edgar E., Marín-Romero, José A., del Río, Manuel Sánchez, Montero-Cabrera, María E., Fuentes-Cobas, Luis E., Fuentes-Montero, Luis
• Format: Article
• Language: English
• Subjects: BASIC (programming language); Characterization and Evaluation of Materials; Chemistry and Materials Science; Computer simulation; Crystallography; Diffraction patterns; FORTRAN; Graphical user interface; Libraries; Materials Science; Mathematical analysis; Mathematical models; Optical and Electronic Materials; Software; Spherical harmonics; Texture; Two dimensional models; Visual observation; X-ray diffraction
• ISSN: 0957-4522; 1573-482X
• DOI: 10.1007/s10854-018-8919-1

The ANAELU program is part of the current trend towards 2D diffraction patterns processing. ANAELU is open source, distributed under MPL license. The basic conception of the program is that the user proposes the crystalline structure of the phase under study and the inverse pole figure of the considered texture. With this data, using the tools of mathematical texture analysis, the program simulates and graphically represents the 2D-XRD pattern of the model sample. An important feature of the considered patterns is the distribution of intensities along the Debye rings. The visual comparison between observed and calculated patterns is the criterion of correctness of the proposed model. The program has been successfully used in the characterization of materials for electronic applications, alloys and minerals. Some limitations that have been detected in the use of ANAELU are the limited number of input formats that it is able to read, the program relative slowness, the non-consideration of the diffraction background and the poor portability. The present update consists in the improvement of the raised aspects. ANAELU-2.0 presents the following innovations. (a) A new GUI has been created, in WxPython, associated with a system for reading experimental patterns through the FabIO library. The current system reads patterns in the most internationally used formats. (b) The calculation of diffraction patterns, from the generation of the unit cell to the diffracted intensities, has been translated to FORTRAN 2003 with systematic use of the CRYSFML library. This change reduces the running time by one order. (c) Various routines (Laplacian softening, spherical harmonics) have been introduced to model the two-dimensional background. (d) The current version, ANAELU2.0 , can be distributed by means of stable executable packages in Windows, LINUX and IOS wraped by MiniConda.