Synthesis, structural and spectroscopic characterization of defect-rich forsterite as a representative phase of Martian regolith

IF 2.9 2区 材料科学 Q2 CHEMISTRY, MULTIDISCIPLINARY
IUCrJ Pub Date : 2024-11-01 DOI:10.1107/S2052252524009722
{"title":"Synthesis, structural and spectroscopic characterization of defect-rich forsterite as a representative phase of Martian regolith","authors":"","doi":"10.1107/S2052252524009722","DOIUrl":null,"url":null,"abstract":"<div><div>Ball milling of forsterite (Mg<sub>2</sub>SiO<sub>4</sub>) 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.</div></div><div><div>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 (Mg<sub>2</sub>SiO<sub>4</sub>) – 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 <em>ab initio</em> simulation for an in-depth understanding of the associated structural defects.</div></div>","PeriodicalId":14775,"journal":{"name":"IUCrJ","volume":null,"pages":null},"PeriodicalIF":2.9000,"publicationDate":"2024-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11533994/pdf/","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"IUCrJ","FirstCategoryId":"88","ListUrlMain":"https://www.sciencedirect.com/org/science/article/pii/S2052252524000885","RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"CHEMISTRY, MULTIDISCIPLINARY","Score":null,"Total":0}
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.
作为火星残积岩代表相的富含缺陷的紫红石的合成、结构和光谱特征。
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。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
求助全文
约1分钟内获得全文 求助全文
来源期刊
IUCrJ
IUCrJ CHEMISTRY, MULTIDISCIPLINARYCRYSTALLOGRAPH-CRYSTALLOGRAPHY
CiteScore
7.50
自引率
5.10%
发文量
95
审稿时长
10 weeks
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.
×
引用
GB/T 7714-2015
复制
MLA
复制
APA
复制
导出至
BibTeX EndNote RefMan NoteFirst NoteExpress
×
提示
您的信息不完整,为了账户安全,请先补充。
现在去补充
×
提示
您因"违规操作"
具体请查看互助需知
我知道了
×
提示
确定
请完成安全验证×
copy
已复制链接
快去分享给好友吧!
我知道了
右上角分享
点击右上角分享
0
联系我们:info@booksci.cn Book学术提供免费学术资源搜索服务,方便国内外学者检索中英文文献。致力于提供最便捷和优质的服务体验。 Copyright © 2023 布克学术 All rights reserved.
京ICP备2023020795号-1
ghs 京公网安备 11010802042870号
Book学术文献互助
Book学术文献互助群
群 号:481959085
Book学术官方微信