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Updated: Dec 9, 2025

Methods of Ex Situ and In Situ Investigations of Structural Transformations: The Case of Crystallization of Metallic Glasses
Published on: June 7, 2018
The structure-Raman spectra relationships of Mg3(PO4)2 polymorphs: A comprehensive experimental and DFT study
Xin Hu1, Lei Liu2, Shuangmeng Zhai3
1Key Laboratory of High-temperature and High-pressure Study of the Earth's Interior, Institute of Geochemistry, Chinese Academy of Sciences, Guiyang 550081, Guizhou, China; University of Chinese Academy of Sciences, Beijing 100049, China.
Abstract:
Three Mg3(PO4)2 polymorphs (Mg3(PO4)2-I, II, III) were synthesized at high-pressure and high-temperature conditions. The structures and vibrational properties of Mg3(PO4)2 polymorphs were studied by X-ray diffraction (XRD), Raman spectroscopy, and density functional theory (DFT) calculations. The obvious different PO stretching vibrational modes were experimentally observed for Mg3(PO4)2-I, II, III. The calculated vibrational frequencies were in good agreement with measurements. All the observed vibrational modes for Mg3(PO4)2-I, II, III were well assigned based on the calculations, which provided a support for investigating and comparing vibrational properties of three Mg3(PO4)2 polymorphs.
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