氧化锆纳米晶体中的局部正交相:来自x射线对分布函数分析的见解。

IF 2.8 3区 材料科学 Q1 Biochemistry, Genetics and Molecular Biology
Journal of Applied Crystallography Pub Date : 2025-04-04 eCollection Date: 2025-06-01 DOI:10.1107/S1600576725001761
Rohan Pokratath, Kumara Cordero-Edwards, Maryame Bina, Simon J L Billinge, Jonathan De Roo
{"title":"氧化锆纳米晶体中的局部正交相:来自x射线对分布函数分析的见解。","authors":"Rohan Pokratath, Kumara Cordero-Edwards, Maryame Bina, Simon J L Billinge, Jonathan De Roo","doi":"10.1107/S1600576725001761","DOIUrl":null,"url":null,"abstract":"<p><p>Zirconium dioxide (ZrO<sub>2</sub>) and hafnium dioxide (HfO<sub>2</sub>) have emerged as promising alternatives to conventional ferroelectric materials. Understanding the crystal phases of these oxides under different conditions is crucial for optimizing their properties. There are several theories for the (anti)ferroelectric properties; however, comprehensive analysis, particularly at the local structure level, is lacking. In this study, we investigate the local structure of ZrO<sub>2</sub> nanocrystals using X-ray pair distribution function (PDF) analysis, revealing an unexpected local orthorhombic distortion irrespective of crystallite size. This finding suggests the potential existence of an intermediate orthorhombic phase during the microscopic switching pathway observed in previous studies. Additionally, we explore the influence of crystallite size and surface effects on the PDF. These results contribute to a deeper understanding of the structural dynamics in ZrO<sub>2</sub> and offer insights for the design of next-generation ferroelectric materials.</p>","PeriodicalId":14950,"journal":{"name":"Journal of Applied Crystallography","volume":"58 Pt 3","pages":"688-695"},"PeriodicalIF":2.8000,"publicationDate":"2025-04-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12135986/pdf/","citationCount":"0","resultStr":"{\"title\":\"Local orthorhombic phase in zirconium oxide nanocrystals: insights from X-ray pair distribution function analysis.\",\"authors\":\"Rohan Pokratath, Kumara Cordero-Edwards, Maryame Bina, Simon J L Billinge, Jonathan De Roo\",\"doi\":\"10.1107/S1600576725001761\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<p><p>Zirconium dioxide (ZrO<sub>2</sub>) and hafnium dioxide (HfO<sub>2</sub>) have emerged as promising alternatives to conventional ferroelectric materials. Understanding the crystal phases of these oxides under different conditions is crucial for optimizing their properties. There are several theories for the (anti)ferroelectric properties; however, comprehensive analysis, particularly at the local structure level, is lacking. In this study, we investigate the local structure of ZrO<sub>2</sub> nanocrystals using X-ray pair distribution function (PDF) analysis, revealing an unexpected local orthorhombic distortion irrespective of crystallite size. This finding suggests the potential existence of an intermediate orthorhombic phase during the microscopic switching pathway observed in previous studies. Additionally, we explore the influence of crystallite size and surface effects on the PDF. These results contribute to a deeper understanding of the structural dynamics in ZrO<sub>2</sub> and offer insights for the design of next-generation ferroelectric materials.</p>\",\"PeriodicalId\":14950,\"journal\":{\"name\":\"Journal of Applied Crystallography\",\"volume\":\"58 Pt 3\",\"pages\":\"688-695\"},\"PeriodicalIF\":2.8000,\"publicationDate\":\"2025-04-04\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12135986/pdf/\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Journal of Applied Crystallography\",\"FirstCategoryId\":\"88\",\"ListUrlMain\":\"https://doi.org/10.1107/S1600576725001761\",\"RegionNum\":3,\"RegionCategory\":\"材料科学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"2025/6/1 0:00:00\",\"PubModel\":\"eCollection\",\"JCR\":\"Q1\",\"JCRName\":\"Biochemistry, Genetics and Molecular Biology\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Applied Crystallography","FirstCategoryId":"88","ListUrlMain":"https://doi.org/10.1107/S1600576725001761","RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"2025/6/1 0:00:00","PubModel":"eCollection","JCR":"Q1","JCRName":"Biochemistry, Genetics and Molecular Biology","Score":null,"Total":0}
引用次数: 0

摘要

二氧化锆(ZrO2)和二氧化铪(HfO2)已成为传统铁电材料的有前途的替代品。了解这些氧化物在不同条件下的晶相对于优化其性能至关重要。(反)铁电性质有几种理论;然而,缺乏全面的分析,特别是在地方结构层面。在这项研究中,我们使用x射线对分布函数(PDF)分析研究了ZrO2纳米晶体的局部结构,揭示了与晶体尺寸无关的意想不到的局部正交畸变。这一发现表明,在先前的研究中观察到的微观转换途径中可能存在中间正交相。此外,我们还探讨了晶体尺寸和表面效应对PDF的影响。这些结果有助于更深入地了解ZrO2的结构动力学,并为下一代铁电材料的设计提供见解。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Local orthorhombic phase in zirconium oxide nanocrystals: insights from X-ray pair distribution function analysis.

Zirconium dioxide (ZrO2) and hafnium dioxide (HfO2) have emerged as promising alternatives to conventional ferroelectric materials. Understanding the crystal phases of these oxides under different conditions is crucial for optimizing their properties. There are several theories for the (anti)ferroelectric properties; however, comprehensive analysis, particularly at the local structure level, is lacking. In this study, we investigate the local structure of ZrO2 nanocrystals using X-ray pair distribution function (PDF) analysis, revealing an unexpected local orthorhombic distortion irrespective of crystallite size. This finding suggests the potential existence of an intermediate orthorhombic phase during the microscopic switching pathway observed in previous studies. Additionally, we explore the influence of crystallite size and surface effects on the PDF. These results contribute to a deeper understanding of the structural dynamics in ZrO2 and offer insights for the design of next-generation ferroelectric materials.

求助全文
通过发布文献求助,成功后即可免费获取论文全文。 去求助
来源期刊
CiteScore
10.00
自引率
3.30%
发文量
178
审稿时长
4.7 months
期刊介绍: Many research topics in condensed matter research, materials science and the life sciences make use of crystallographic methods to study crystalline and non-crystalline matter with neutrons, X-rays and electrons. Articles published in the Journal of Applied Crystallography focus on these methods and their use in identifying structural and diffusion-controlled phase transformations, structure-property relationships, structural changes of defects, interfaces and surfaces, etc. Developments of instrumentation and crystallographic apparatus, theory and interpretation, numerical analysis and other related subjects are also covered. The journal is the primary place where crystallographic computer program information is published.
×
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:604180095
Book学术官方微信