Iguape (Paineira Graphical User Interface) for kinetic experiments: development and application on exsolutuion studies

• Grant number: 23/15615-2
• Support Opportunities: Scholarships in Brazil - Scientific Initiation
• Start date: February 01, 2024
• End date: January 31, 2025
• Field of knowledge: Physical Sciences and Mathematics - Physics - Condensed Matter Physics
• Principal Investigator: Cristiane Barbieri Rodella
• Grantee: João Luis Biondo Neto
• Host Institution: Centro Nacional de Pesquisa em Energia e Materiais (CNPEM). Ministério da Ciência, Tecnologia e Inovação (Brasil). Campinas , SP, Brazil

Abstract

The Paineira beamline on Sirius is dedicated to X-ray diffraction (XRD) experiments on polycrystalline materials coming into regular operation in 2024. High-quality XRD data is obtained at Paineira for the identification and quantification of crystalline phases and lattice parameters determination. In addition, to obtain information on defects and substitutions into the crystal structure. The high photon flux, combined with a fast detector at Paineira, allows the acquisition of XRD patterns in seconds, which is essential for studies of the structural evolution of functional materials under in-situ and operando conditions. The beamline also offers complementary instrumentation to conduct experiments under kinetic conditions. The X-ray diffraction patterns will be acquired continuously during the kinetic experiments, resulting in hundreds of diffractograms at the end of the experiment. Therefore, it is essential to provide software that allows real- time display of XRD patterns during kinetic experiments to assist users in decision-making. The software will provide parameters such as the position of the diffraction peak, its integrated area and the full width at half maximum (FWHM), automatically and continuously. At the end of the experiment, the user already has a qualitative analysis of the structural evolution of their sample. These are the objectives of this scientific initiation project: to develop Iguape, an open-source software to support qualitative data processing in the Paineira beamline. The software will be used and tested in in-situ XRD studies of the exsolution process of strontium titanate perovskite (ABO3) with different dopants in site B for electrochemical application by Prof. Pablo S. Fernadez from the Chemistry Department at UNICAMP.