@article{7ee988359fa24458b37cee10b6d2d294,
title = "Synthesis, structural and spectroscopic characterization of defect-rich forsterite as a representative phase of Martian regolith",
abstract = "Regolith draws intensive research attention because of its importance as the basis for fabricating materials for future human space exploration. Martian regolith is predicted to consist of defect-rich crystal structures due to long-term space weathering. The present report focuses on the structural differences between defect-rich and defect-poor forsterite (Mg2SiO4) – one of the major phases in Martian regolith. In this work, forsterites were synthesized using reverse strike co-precipitation and high-energy ball milling (BM). Subsequent post-processing was also carried out using BM to enhance the defects. The crystal structures of the samples were characterized by X-ray powder diffraction and total scattering using Cu and synchrotron radiation followed by Rietveld refinement and pair distribution function (PDF) analysis, respectively. The structural models were deduced by density functional theory assisted PDF refinements, describing both long-range and short-range order caused by defects. The Raman spectral features of the synthetic forsterites complement the ab initio simulation for an in-depth understanding of the associated structural defects.",
keywords = "ball milling, crystal structures, defects, DFT–PDF, Martian forsterite, Raman spectroscopy, X-ray powder diffraction",
author = "{Jundullah Hanafi}, {Muchammad Izzuddin} and Lorenzo Bastonero and Murshed, {Mohammad Mangir} and Lars Robben and Wilke Dononelli and Andrea Kirsch and Nicola Marzari and Gesing, {Thorsten M.}",
note = "Funding Information: We acknowledge Professor Dr Lucio Colombi Ciacchi, University of Bremen, and Dr Sokseiha Muy, EPFL Switzerland, for fruitful discussions on the project. Parts of this research were carried out at PETRA III and we would like to thank Dr Alexander Sch\u00F6kel for assistance in using the P02.1 Powder Diffraction and Total Scattering Beamline. We acknowledge support by the state of Bremen within the \u2018Humans on Mars\u2019 initiative for APF \u2018Materials on demand\u2019 (grant No. S1P3). We acknowledge DESY (Hamburg, Germany), a member of the Helmholtz Association HGF, for the provision of experimental facilities. AK acknowledges the Danish Research Council for covering travel expenses in relation to the synchrotron experiment (DanScatt) and the Deutsche Forschungsgemeinschaft (DFG, German science foundation) for funding of the project (grant Nos. KI2427/1-1 awarded to AK; 429360100). The authors gratefully acknowledge support from the DFG under Germany\u2019s Excellence Strategy (EXC 2077 grant No. 390741603, University Allowance, University of Bremen), as well as computing time granted by the Resource Allocation Board and provided on the supercomputers Lise and Emmy at NHR@ZIB and NHR@G\u00F6ttingen as part of the NHR infrastructure. The calculations for this research were conducted with computing resources under the project hbi00059. NM acknowledges support by the National Center of Competence in Research, Materials\u2019 Revolution: Computational Design and Discovery of Novel Materials (MARVEL), funded by the Swiss National Science Foundation (grant No. 205602 awarded to NM). Publisher Copyright: {\textcopyright} 2024 International Union of Crystallography. All rights reserved.",
year = "2024",
doi = "10.1107/S2052252524009722",
language = "English",
volume = "11",
pages = "977--990",
journal = "I U Cr J",
issn = "2052-2525",
publisher = "International Union of Crystallography",
number = "Pt 6",
}