Microstructure Study on Bismuth Triborate Crystal and Its Melt at High Temperature by Raman Spectroscopy
JI Zi-fang1, YOU Jing-lin1, 2*, SIMON Patrick2, WANG Yuan-yuan1, HOU Min1, WANG Li-hong1, ZHANG Guo-chun3, WAN Song-ming4, FU Pei-zhen3, WU Yi-cheng3, YIN Shao-tang4
1. School of Materials Science and Engineering, Shanghai University, Shanghai 200072, China 2. CNRS UPR3079, Conditions Extrêmes et Matériaux-Haute Température et Irradiation, CEMHTI 45071 Orléans Cedex 2, et Université d’Orléans 45067 Orléans Cedex 2, France 3. Technical Institute of Physics and Chemistry, Chinese Academy of Sciences, Beijing 100190, China 4. Anhui Institute of Optics and Fine Mechanics, Chinese Academy of Sciences, Hefei 230031, China
Abstract：Temperature dependent Raman spectra of BiB3O6 crystal and its melt were recorded and the microstructure of BiB3O6 melt was predicted. Multiple theoretical methods including quantum chemistry ab initio calculation and DFT (Density Function Theory) methods were applied to simulate the BiB3O6 crystal and melt structure and Raman spectra. It was demonstrated that B—O triangles and Bi lattice in the crystal reveal little affected in structure while B—O tetrahedra shows severe distortion with increasing temperature, especially B—O tetrahedra disappears after being completely melt. The microstructure of BiB3O6 melt consists of six-member ring, [B6O12]6-, which varies in bond lengths and angles individually. Cation Bi behaves to balance the charge of anion cluster, and the oxygen coordination number of cation Bi is 3, different from the crystal situation in which cation Bi is coordinated with 6 oxygens.
Key words：Bismuth triborate;High temperature Raman spectroscopy;Melt structure;Quantum chemistry calculation;B—O six-member ring
季自方1，尤静林1, 2*，西蒙·派特里克2，王媛媛1，侯 敏1， 王丽红1，张国春3，万松明4，傅佩珍3，吴以成3，殷绍唐4 . 三硼酸铋晶体及其高温熔体结构的拉曼光谱研究[J]. 光谱学与光谱分析, 2012, 32(01): 127-131.
JI Zi-fang1, YOU Jing-lin1, 2*, SIMON Patrick2, WANG Yuan-yuan1, HOU Min1, WANG Li-hong1, ZHANG Guo-chun3, WAN Song-ming4, FU Pei-zhen3, WU Yi-cheng3, YIN Shao-tang4 . Microstructure Study on Bismuth Triborate Crystal and Its Melt at High Temperature by Raman Spectroscopy . SPECTROSCOPY AND SPECTRAL ANALYSIS, 2012, 32(01): 127-131.
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