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
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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。
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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.
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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.
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