基于Rietveld精修方法解析Bi2O3的原子热振动

摘要/Abstract

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。

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

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.

Key words: Bi₂O₃, Rietveld refinement, atomic thermal vibration, crystal structure, MEM analysis, grain

中图分类号:

O434.1

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.

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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基于Rietveld精修方法解析Bi₂O₃的原子热振动

Analysis of Atomic Thermal Vibration of Bi₂O₃ Based on Rietveld Refinement Method

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