Hefei Research Institute has made further progress in high temperature melt structure research
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Recently, the high-temperature melt structure research of Anhui Institute of Optics and Fine Mechanics of the Chinese Academy of Sciences' Hefei Institute of Material Science was again invited as a cover article in the crystallographic magazine CrystEngComm ("Crystal Engineering Newsletter").
The high-temperature melt structure relates to the microscopic process and macroscopic properties of the melt, and is one of the most important foundations and frontier issues in modern geoscience and material preparation scientific research. However, due to factors such as the complexity of the melt structure, experimental techniques, and imperfect theoretical analysis methods, there is currently limited understanding of the melt structure in the academic world. It can be said that this research has always been a technical difficulty in crystal growth research.
The Institute of Crystal Materials of Anhui Guangmo Institute successfully broke through this difficulty and innovated the melt structure research method. It proposed a new idea based on the crystal structure and the structural transformation in the melting process to understand the melt structure; it was discovered by high-temperature Raman spectroscopy. The phenomenon of coordination number transition associated with crystal melting has been proposed; a chain polymer structure model describing a complex melt has been proposed; and a new melt structure analysis method based on density functional theory has been established. It lays a solid foundation for understanding the structure, properties and microscopic processes of complex oxide melts.
Recently, the researcher Wan Songming et al. further applied the above ideas and methods to the study of high temperature solution structure of citrate. According to the actual growth process of KNbO3 crystals, a balanced system of crystals and KNbO3 high temperature solution (K2O excess about 5mol%) was established. High-temperature Raman spectroscopy and first-principles calculations have found that the main structural units present in the KNbO3 high-temperature solution are K ions and isolated [NbO3] groups. There is a structural boundary layer with a thickness of about 5 μm near the crystal-solution interface, and the adjacent [NbO3] groups in the boundary layer form a NbO2Ø2 (Ø = bridge oxygen) chain by sharing oxygen atoms. On the surface of KNbO3 crystals, these NbO2Ø2 chains are further polymerized to form NbØ6 octahedra, the basic structural unit of KNbO3 crystals. The above results are the first report about the boundary layer of citrate crystal growth and its structure. It provides a scientific basis for understanding the macroscopic properties of KNbO3 crystal growth system, the mechanism of K2O cosolvent action, and the formation of defects in KNbO3 crystals.
This work has been funded by the key projects and projects of the National Natural Science Foundation of China.
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