| 基于Rietveld精修方法解析Bi2O3的原子热振动 |
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| 引用本文： | 王丹丹,刘泽朋,香莲.基于Rietveld精修方法解析Bi2O3的原子热振动[J].人工晶体学报,2021,50(8):1422-1430. |
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| 作者姓名： | 王丹丹 刘泽朋 香莲 |
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| 作者单位： | 内蒙古民族大学数理学院,通辽 028043 |
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| 基金项目： | 内蒙古自治区自然科学基金(2018MS01007);内蒙古民族大学科学研究基金(NMDGP17107) |
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| 摘 要： | 三氧化二铋(Bi2O3)是氧离子导电体,为了获得它的原子热振动各向同性温度因子,对该粉末晶体进行X射线衍射实验,建立了晶体结构模型,利用Rietveld 精修方法的RIETAN-2000 程序对所得实验结果进行了晶体结构精修,通过最大熵方法(MEM)解析得到了粉末晶体的等高电子密度分布三维(3D) 和二维(2D)可视化图谱。结果表明,各原子Bi(1)、Bi(2)、O(1)、O(2)和O(3)的原子热振动各向同性温度因子分别为0.004 938 nm2、0.004 174 nm2、0.007 344 nm2、0.007 462 nm2、和0.007 857 nm2,等高电子密度分布的可视化,进一步验证了晶体结构模型和原子位置的准确性,这些参数对研究晶体材料的热性质具有一定参考意义。
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| 关 键 词： | 三氧化二铋 Rietveld精修 原子热振动 晶体结构 MEM解析 晶粒 |
| 收稿时间： | 2021-04-07 |
Analysis of Atomic Thermal Vibration of Bi2O3 Based on Rietveld Refinement Method |
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| WANG Dandan,LIU Zepeng,Xianglian.Analysis of Atomic Thermal Vibration of Bi2O3 Based on Rietveld Refinement Method[J].Journal of Synthetic Crystals,2021,50(8):1422-1430. |
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| Authors: | WANG Dandan LIU Zepeng Xianglian |
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| Affiliation: | School of Mathematics and Physics, Inner Mongolia Minzu University, Tongliao 028043, China |
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| Abstract: | Bismuth trioxide (Bi2O3) is an oxygen ion conductor. In order to obtain its atomic thermal vibration isotropic temperature factor, X-ray diffraction experiments were carried out on the powder crystal, and the crystal structure model was established. The RIETAN-2000 program refined the crystal structure of the obtained experimental results, and obtained the three-dimensional (3D) and two-dimensional (2D) visualization patterns of the powder crystal's iso-high electron density distribution through MEM analysis. The results show that the atomic thermal vibrational isotropic temperature factors of Bi(1), Bi(2), O(1), O(2) and O(3) are 0.004 938 nm2, 0.004 174 nm2, 0.007 344 nm2, 0.007 462 nm2, and 0.007 857 nm2,respectively. The three-dimensional and two-dimensional visualization of the electron density distribution at the same height further verifies the accuracy of the crystal structure model and the position of atoms. These parameters have a certain reference significance for studying the thermal properties of crystal materials. |
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| Keywords: | Bi2O3 Rietveld refinement atomic thermal vibration crystal structure MEM analysis grain |
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