Muchammad Izzuddin Jundullah Hanafi , Lorenzo Bastonero , Mohammad Mangir Murshed , Lars Robben , Wilke Dononelli , Andrea Kirsch , Nicola Marzari , Thorsten M. Gesing
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引用次数: 0
Abstract
Ball milling of forsterite (Mg2SiO4) was carried out to mimic mechanical weathering processes on Mars. The defective forsterite structure models, capable of describing both long-range and short-range order, are deduced by density functional theory assisted pair distribution function analysis.
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.
火星岩石是制造未来人类太空探索所需材料的重要基础,因此吸引了大量研究人员的关注。据预测,由于长期的空间风化,火星摄岩石由富含缺陷的晶体结构组成。本报告的重点是火星残留岩中的主要物相之一--富缺陷和贫缺陷绿柱石(Mg2SiO4)之间的结构差异。在这项工作中,采用反向打击共沉淀和高能球磨(BM)技术合成了福斯特岩。随后还使用球磨进行了后处理,以强化缺陷。利用铜和同步辐射的 X 射线粉末衍射和全散射对样品的晶体结构进行了表征,然后分别进行了里特维尔德细化和配对分布函数(PDF)分析。通过密度泛函理论辅助的 PDF 精炼推导出了结构模型,描述了缺陷引起的长程和短程有序。合成硼酸盐的拉曼光谱特征与 ab initio 模拟相辅相成,有助于深入了解相关的结构缺陷。
期刊介绍:
IUCrJ is a new fully open-access peer-reviewed journal from the International Union of Crystallography (IUCr).
The journal will publish high-profile articles on all aspects of the sciences and technologies supported by the IUCr via its commissions, including emerging fields where structural results underpin the science reported in the article. Our aim is to make IUCrJ the natural home for high-quality structural science results. Chemists, biologists, physicists and material scientists will be actively encouraged to report their structural studies in IUCrJ.