Pressure-induced decomposition of β-SnWO4

IF 4.4 2区 物理与天体物理 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY
Sergio Ferrari , Daniel Diaz-Anichtchenko , Pablo Botella , Jordi Ibáñez , Robert Oliva , Alexei Kuzmin , Alfonso Muñoz , Frederico Alabarse , Daniel Errandonea
{"title":"Pressure-induced decomposition of β-SnWO4","authors":"Sergio Ferrari ,&nbsp;Daniel Diaz-Anichtchenko ,&nbsp;Pablo Botella ,&nbsp;Jordi Ibáñez ,&nbsp;Robert Oliva ,&nbsp;Alexei Kuzmin ,&nbsp;Alfonso Muñoz ,&nbsp;Frederico Alabarse ,&nbsp;Daniel Errandonea","doi":"10.1016/j.rinp.2025.108304","DOIUrl":null,"url":null,"abstract":"<div><div>This study reports the decomposition of β-SnWO<sub>4</sub> into Sn, SnO<sub>2</sub>, and WO<sub>3</sub> induced by static compression. We performed high-pressure synchrotron powder angle-dispersive X-ray diffraction measurements and found that decomposition occurs at a pressure of 13.97(5) GPa and is irreversible. This result contradicts a previous study that, based on density-functional theory calculations and crystal-chemistry arguments, predicted a pressure-driven transition from β-SnWO<sub>4</sub> to α-SnWO<sub>4</sub>. Our analysis indicates that the observed decomposition is unrelated to mechanical or dynamic instabilities. Instead, it likely stems from frustration of the β → α transition, as this transformation requires a change in Sn coordination from octahedral to tetrahedral.The assessment of how pressure influences the volume of the unit cell provided an accurate determination of the room-temperature pressure–volume equation of state for β-SnWO<sub>4</sub>. Furthermore, the elastic constants and moduli, as well as the pressure dependence of Raman and infrared modes of β-SnWO<sub>4</sub>, were derived from density-functional theory calculations. Several phonon modes exhibited softening, and three cases of phonon anti-crossing were observed.</div></div>","PeriodicalId":21042,"journal":{"name":"Results in Physics","volume":"74 ","pages":"Article 108304"},"PeriodicalIF":4.4000,"publicationDate":"2025-05-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Results in Physics","FirstCategoryId":"101","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S2211379725001986","RegionNum":2,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"MATERIALS SCIENCE, MULTIDISCIPLINARY","Score":null,"Total":0}
引用次数: 0

Abstract

This study reports the decomposition of β-SnWO4 into Sn, SnO2, and WO3 induced by static compression. We performed high-pressure synchrotron powder angle-dispersive X-ray diffraction measurements and found that decomposition occurs at a pressure of 13.97(5) GPa and is irreversible. This result contradicts a previous study that, based on density-functional theory calculations and crystal-chemistry arguments, predicted a pressure-driven transition from β-SnWO4 to α-SnWO4. Our analysis indicates that the observed decomposition is unrelated to mechanical or dynamic instabilities. Instead, it likely stems from frustration of the β → α transition, as this transformation requires a change in Sn coordination from octahedral to tetrahedral.The assessment of how pressure influences the volume of the unit cell provided an accurate determination of the room-temperature pressure–volume equation of state for β-SnWO4. Furthermore, the elastic constants and moduli, as well as the pressure dependence of Raman and infrared modes of β-SnWO4, were derived from density-functional theory calculations. Several phonon modes exhibited softening, and three cases of phonon anti-crossing were observed.
压力诱导分解β-SnWO4
本研究报道了β-SnWO4在静态压缩诱导下分解为Sn、SnO2和WO3。我们进行了高压同步加速器粉末角色散x射线衍射测量,发现分解发生在13.97(5)GPa的压力下,并且是不可逆的。这一结果与之前的一项研究相矛盾,该研究基于密度泛函理论计算和晶体化学参数,预测了从β-SnWO4到α-SnWO4的压力驱动转变。我们的分析表明,观察到的分解与机械或动力不稳定性无关。相反,它可能源于β→α转变的挫折,因为这种转变需要从八面体到四面体的Sn配位变化。对压力如何影响单晶胞体积的评估提供了β-SnWO4室温压力-体积状态方程的准确测定。此外,通过密度泛函理论计算得到了β-SnWO4的弹性常数和模量,以及拉曼和红外模式的压力依赖关系。多个声子模式出现软化现象,并观察到三种声子反交叉现象。
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
Results in Physics
Results in Physics MATERIALS SCIENCE, MULTIDISCIPLINARYPHYSIC-PHYSICS, MULTIDISCIPLINARY
CiteScore
8.70
自引率
9.40%
发文量
754
审稿时长
50 days
期刊介绍: Results in Physics is an open access journal offering authors the opportunity to publish in all fundamental and interdisciplinary areas of physics, materials science, and applied physics. Papers of a theoretical, computational, and experimental nature are all welcome. Results in Physics accepts papers that are scientifically sound, technically correct and provide valuable new knowledge to the physics community. Topics such as three-dimensional flow and magnetohydrodynamics are not within the scope of Results in Physics. Results in Physics welcomes three types of papers: 1. Full research papers 2. Microarticles: very short papers, no longer than two pages. They may consist of a single, but well-described piece of information, such as: - Data and/or a plot plus a description - Description of a new method or instrumentation - Negative results - Concept or design study 3. Letters to the Editor: Letters discussing a recent article published in Results in Physics are welcome. These are objective, constructive, or educational critiques of papers published in Results in Physics. Accepted letters will be sent to the author of the original paper for a response. Each letter and response is published together. Letters should be received within 8 weeks of the article''s publication. They should not exceed 750 words of text and 10 references.
×
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