OctCarb-A GNU Octave Script for the Analysis and Evaluation of Wide-Angle Scattering Data of Non-Graphitic Carbons - Research portal of Justus Liebig University Giessen:

Journal article

OctCarb-A GNU Octave Script for the Analysis and Evaluation of Wide-Angle Scattering Data of Non-Graphitic Carbons

Authors list: Osswald, Oliver; Smarsly, Bernd M.

Publication year: 2022

Journal: C — Journal of Carbon Research

Volume number: 8

Issue number: 4

eISSN: 2311-5629

Open access status: Gold

DOI Link: https://doi.org/10.3390/c8040078

Publisher: MDPI

Abstract:
We present a free software script operating in GNU Octave for the refinement of wide-angle X-ray and neutron scattering (WAXS/WANS) data of non-graphitic carbons (NGCs). The refinement script (OctCarb) is based on the evaluation approach of Ruland and Smarsly (2002). As result, up to 14 physically meaningful parameters such as the layer extension L-a, the stack height L-c,L- as well as the degree of disorder of the graphenes and their stacking are obtained through a well-established fitting routine. In addition, background scattering based on specific physical phenomena and different correction parameters such as polarization and absorption can be considered. Since the complex mathematical calculations are implemented and performed in the background, with only a few settings to be made, the software was designed to be usable by inexperienced users. As another key feature, Octave and thus OctCarb run on all common operating systems (Windows, MacOS and Linux), and can even be used on high-performance computing clusters (HPCs) to perform multiple calculations at once. In addition to this, the whole refinement can be performed within minutes, and it is possible to tweak and optimize it for special purposes and measuring geometries. These features make OctCarb useful for all scientists dealing with the characterization of NGCs by X-ray or neutron scattering techniques.

Authors/Editors

- Uni.-Prof. Dr. Bernd Michael Smarsly

Citation Styles

Harvard Citation style: Osswald, O. and Smarsly, B. (2022) OctCarb-A GNU Octave Script for the Analysis and Evaluation of Wide-Angle Scattering Data of Non-Graphitic Carbons, C - An Open Access Journal of Carbon Research, 8(4), Article 78. https://doi.org/10.3390/c8040078

APA Citation style: Osswald, O., & Smarsly, B. (2022). OctCarb-A GNU Octave Script for the Analysis and Evaluation of Wide-Angle Scattering Data of Non-Graphitic Carbons. C - An Open Access Journal of Carbon Research. 8(4), Article 78. https://doi.org/10.3390/c8040078