在高压下合成的一价钙的外来化合物

IF 4.8 1区 物理与天体物理 Q1 PHYSICS, MULTIDISCIPLINARY Matter and Radiation at Extremes Pub Date : 2024-09-11 DOI:10.1063/5.0222230
Jun Kong, Kaiyuan Shi, Artem R. Oganov, Jiaqing Zhang, Lei Su, Xiao Dong
{"title":"在高压下合成的一价钙的外来化合物","authors":"Jun Kong, Kaiyuan Shi, Artem R. Oganov, Jiaqing Zhang, Lei Su, Xiao Dong","doi":"10.1063/5.0222230","DOIUrl":null,"url":null,"abstract":"It is well known that atoms of the same element in different valence states show very different chemical behaviors. Calcium is a typical divalent metal, sharing or losing both of its valence electrons when forming compounds. Attempts have been made to synthesize compounds of monovalent calcium ions for decades, but with very little success (e.g., in clusters). Pressure can result in substantial changes in the properties of atoms and chemical bonding, creating an extensive variety of unique materials with special valence states. In this study, using the ab initio evolutionary algorithm USPEX, we search for stable calcium–chlorine (Ca–Cl) system compounds at pressures up to 100 GPa. Besides the expected compound CaCl2, we predict three new compounds with monovalent Ca to be stable at high pressures, namely, CaCl, Ca5Cl6, and Ca3Cl4. According to our calculations, CaCl is stable at pressures above 18 GPa and is predicted to undergo a transition from nonmagnetic Fm-3m-CaCl to ferromagnetic Pm-3m-CaCl at 40 GPa. Ca5Cl6 and Ca3Cl4 are stable at pressures above 37 and 73 GPa, with space groups P-1 and R-3, respectively. Following these predictions, we successfully synthesized Pm-3m-CaCl in laser-heated diamond anvil cell experiments. The emergence of the unusual valence state at high pressures reveals exciting opportunities for creating entirely new materials in sufficiently large quantities for a variety of potential applications.","PeriodicalId":54221,"journal":{"name":"Matter and Radiation at Extremes","volume":null,"pages":null},"PeriodicalIF":4.8000,"publicationDate":"2024-09-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Exotic compounds of monovalent calcium synthesized at high pressure\",\"authors\":\"Jun Kong, Kaiyuan Shi, Artem R. Oganov, Jiaqing Zhang, Lei Su, Xiao Dong\",\"doi\":\"10.1063/5.0222230\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"It is well known that atoms of the same element in different valence states show very different chemical behaviors. Calcium is a typical divalent metal, sharing or losing both of its valence electrons when forming compounds. Attempts have been made to synthesize compounds of monovalent calcium ions for decades, but with very little success (e.g., in clusters). Pressure can result in substantial changes in the properties of atoms and chemical bonding, creating an extensive variety of unique materials with special valence states. In this study, using the ab initio evolutionary algorithm USPEX, we search for stable calcium–chlorine (Ca–Cl) system compounds at pressures up to 100 GPa. Besides the expected compound CaCl2, we predict three new compounds with monovalent Ca to be stable at high pressures, namely, CaCl, Ca5Cl6, and Ca3Cl4. According to our calculations, CaCl is stable at pressures above 18 GPa and is predicted to undergo a transition from nonmagnetic Fm-3m-CaCl to ferromagnetic Pm-3m-CaCl at 40 GPa. Ca5Cl6 and Ca3Cl4 are stable at pressures above 37 and 73 GPa, with space groups P-1 and R-3, respectively. Following these predictions, we successfully synthesized Pm-3m-CaCl in laser-heated diamond anvil cell experiments. The emergence of the unusual valence state at high pressures reveals exciting opportunities for creating entirely new materials in sufficiently large quantities for a variety of potential applications.\",\"PeriodicalId\":54221,\"journal\":{\"name\":\"Matter and Radiation at Extremes\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":4.8000,\"publicationDate\":\"2024-09-11\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Matter and Radiation at Extremes\",\"FirstCategoryId\":\"101\",\"ListUrlMain\":\"https://doi.org/10.1063/5.0222230\",\"RegionNum\":1,\"RegionCategory\":\"物理与天体物理\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q1\",\"JCRName\":\"PHYSICS, MULTIDISCIPLINARY\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Matter and Radiation at Extremes","FirstCategoryId":"101","ListUrlMain":"https://doi.org/10.1063/5.0222230","RegionNum":1,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q1","JCRName":"PHYSICS, MULTIDISCIPLINARY","Score":null,"Total":0}
引用次数: 0

摘要

众所周知,处于不同价态的同种元素原子会表现出截然不同的化学性质。钙是典型的二价金属,在形成化合物时会共享或失去两个价电子。几十年来,人们一直在尝试合成单价钙离子化合物,但收效甚微(如在簇中)。压力可导致原子和化学键的性质发生重大变化,从而创造出种类繁多的具有特殊价态的独特材料。在本研究中,我们利用原子演化算法 USPEX 寻找压力高达 100 GPa 的稳定钙-氯(Ca-Cl)系统化合物。除了预期的 CaCl2 化合物外,我们还预测了三种在高压下稳定的单价 Ca 新化合物,即 CaCl、Ca5Cl6 和 Ca3Cl4。根据我们的计算,CaCl 在 18 GPa 以上的压力下是稳定的,并预测在 40 GPa 时会从非磁性的 Fm-3m-CaCl 转变为铁磁性的 Pm-3m-CaCl。Ca5Cl6 和 Ca3Cl4 在压力高于 37 和 73 GPa 时稳定,空间群分别为 P-1 和 R-3。根据这些预测,我们在激光加热金刚石砧槽实验中成功合成了 Pm-3m-CaCl。在高压下出现不寻常的价态,为我们提供了令人兴奋的机会,可以创造出足够大量的全新材料,用于各种潜在的应用领域。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
查看原文
分享 分享
微信好友 朋友圈 QQ好友 复制链接
本刊更多论文
Exotic compounds of monovalent calcium synthesized at high pressure
It is well known that atoms of the same element in different valence states show very different chemical behaviors. Calcium is a typical divalent metal, sharing or losing both of its valence electrons when forming compounds. Attempts have been made to synthesize compounds of monovalent calcium ions for decades, but with very little success (e.g., in clusters). Pressure can result in substantial changes in the properties of atoms and chemical bonding, creating an extensive variety of unique materials with special valence states. In this study, using the ab initio evolutionary algorithm USPEX, we search for stable calcium–chlorine (Ca–Cl) system compounds at pressures up to 100 GPa. Besides the expected compound CaCl2, we predict three new compounds with monovalent Ca to be stable at high pressures, namely, CaCl, Ca5Cl6, and Ca3Cl4. According to our calculations, CaCl is stable at pressures above 18 GPa and is predicted to undergo a transition from nonmagnetic Fm-3m-CaCl to ferromagnetic Pm-3m-CaCl at 40 GPa. Ca5Cl6 and Ca3Cl4 are stable at pressures above 37 and 73 GPa, with space groups P-1 and R-3, respectively. Following these predictions, we successfully synthesized Pm-3m-CaCl in laser-heated diamond anvil cell experiments. The emergence of the unusual valence state at high pressures reveals exciting opportunities for creating entirely new materials in sufficiently large quantities for a variety of potential applications.
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
Matter and Radiation at Extremes
Matter and Radiation at Extremes Physics and Astronomy-Atomic and Molecular Physics, and Optics
CiteScore
8.60
自引率
9.80%
发文量
160
审稿时长
15 weeks
期刊介绍: Matter and Radiation at Extremes (MRE), is committed to the publication of original and impactful research and review papers that address extreme states of matter and radiation, and the associated science and technology that are employed to produce and diagnose these conditions in the laboratory. Drivers, targets and diagnostics are included along with related numerical simulation and computational methods. It aims to provide a peer-reviewed platform for the international physics community and promote worldwide dissemination of the latest and impactful research in related fields.
期刊最新文献
Compact laser wakefield acceleration toward high energy with micro-plasma parabola Hollow ion atomic structure and X-ray emission in dense hot plasmas Exotic compounds of monovalent calcium synthesized at high pressure Experimental measurements of gamma-photon production and estimation of electron/positron production on the PETAL laser facility Benchmark simulations of radiative transfer in participating binary stochastic mixtures in two dimensions
×
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
现在去查看 取消
×
提示
确定
0
微信
客服QQ
Book学术公众号 扫码关注我们
反馈
×
意见反馈
请填写您的意见或建议
请填写您的手机或邮箱
已复制链接
已复制链接
快去分享给好友吧!
我知道了
×
扫码分享
扫码分享
Book学术官方微信
Book学术文献互助
Book学术文献互助群
群 号:481959085
Book学术
文献互助 智能选刊 最新文献 互助须知 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 Book学术 All rights reserved.
ghs 京公网安备 11010802042870号 京ICP备2023020795号-1