Detailed Structural and Microstructural Characterization by X-ray Powder Diffraction of AISI 316L Austenitic Stainless Steel under Different Cold-Working Conditions
Description
This dataset contains the complete set of experimental powder X-ray diffraction (PXRD) data and Sindarin text used to perform the microstructural and quantitative phase analyses reported in the manuscript “Detailed Structural and Microstructural Characterization by X-ray Powder Diffraction of AISI 316L Austenitic Stainless Steel under Different Cold-Working Conditions.” The data cover all processing conditions investigated: as-received (R), shot-peened (SP), and cold-rolled samples with 10%, 20%, and 30% thickness reduction (CR10, CR20, CR30). For each sample, the repository provides: (i) High-statistics PXRD scans in restricted 2θ windows around the main austenite peaks, used for microstructural analysis via Whole Powder Pattern Modelling (WPPM); (ii) Wide-range PXRD scans (40–100° 2θ) used for quantitative phase analysis by Rietveld refinement; (iii) The corresponding Sindarin text files (plain-text) that define the structural and microstructural models, refinement parameters, and optimization commands used in the Nimloth software. Together, these files allow full reproduction of the crystallite size, microstrain, stacking fault, and phase fraction results presented in the manuscript. Files are organized in folders by sample and calculation type (e.g. R/Microstructure, CR20/QPA), with a consistent naming convention for PXRD data and Sindarin text (e.g. cr10qpa.xy, cr10qpa.sin). The Sindarin text are intended to be executed with the Nimloth application (www.nimloth.app), but they can also serve as human-readable documentation of the WPPM and Rietveld models employed. Users are encouraged to reuse these data and Sindarin text for benchmarking, method comparison, or adaptation of the PXRD–WPPM workflow to other metallic systems, provided appropriate citation of the associated article and this dataset.
Files
Steps to reproduce
Instructions to reproduce the PXRD calculations 1. Install Nimloth Download and install the Nimloth application for PXRD calculations from: www.nimloth.app 2. • Download the input files Download the folders containing the experimental PXRD data and the corresponding Sindarin text files provided in the supplementary material (e.g., folder PXRD_Sample_CR10/Microstructure and file CR10.sin). 3. • Open Nimloth Launch the Nimloth application. 4. • Create a new project and entries in the Library / MyWork panel 5. 4.1. In the root level of the Library / MyWork panel, click “Add a new library entry” to create a Project (first-level entry). In the right-hand side panel (red background), enter a title such as “Steel 316L” (you may choose any title you prefer). 6. 4.2. With this Project selected, click “Add a new library entry” again to create an Experiment (second-level entry) inside the Project. In the yellow background panel, set the title to “CR10” (or another name corresponding to the sample). 7. 4.3. With the Experiment selected, click “Add a new library entry” once more to create a Work (third-level entry) inside this Experiment. In the green background panel, set the title to “Microstructure” (or another descriptive name for the calculation). 8. • Import the experimental PXRD data Go to the File side panel and import the experimental PXRD files from the folder PXRD_Sample_CR10/Microstructure (or the corresponding folder for the sample you are reproducing). 9. • Load the Sindarin text Open the file CR10.sin (a plain text file) in a simple text editor, copy its entire content, and paste it into the Sindarin Editor side panel in Nimloth (with the corresponding Work entry selected). 10. • Interpret the Sindarin text and run the calculation Click the “Interpret Sindarin” command button (the second button in the upper-left corner of the Nimloth window). This command interprets the Sindarin text, calculates the theoretical diffractogram, compares it with the experimental diffractogram, and generates the microstructural results. 11. • Run the optimization routine (optional) To perform the optimization (refinement) routine, click the “Walk Sindarin” command button (the fourth button in the upper-left corner of the Nimloth window). 12. • Repeat for other samples (if desired) To reproduce the calculations for other samples (R, SP, CR20, CR30), repeat steps 4–8, creating corresponding Experiment/Work entries and using the appropriate experimental data folders and Sindarin files.
Institutions
- Universidade Federal de Itajuba - Campus Itabira
- Universidade Federal de Minas Gerais