基于Rietveld精修方法解析Bi_(2)O_(3)的原子热振动  

Analysis of Atomic Thermal Vibration of Bi_(2)O_(3) Based on Rietveld Refinement Method

作　　者：王丹丹 刘泽朋 香莲[1] WANG Dandan;LIU Zepeng;Xianglian(School of Mathematics and Physics,Inner Mongolia Minzu University,Tongliao 028043,China)

机构地区：[1]内蒙古民族大学数理学院,通辽028043

出　　处：《人工晶体学报》2021年第8期1422-1430,共9页Journal of Synthetic Crystals

基　　金：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)。

摘　　要：三氧化二铋(Bi_(2)O_(3))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0.004938 nm^(2)、0.004174 nm^(2)、0.007344 nm^(2)、0.007462 nm^(2)、和0.007857 nm^(2),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。Bismuth trioxide(Bi_(2)O_(3))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 0.004938 nm^(2),0.004174 nm^(2),0.007344 nm^(2),0.007462 nm^(2),and 0.007857 nm^(2),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.

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 

分 类 号：O434.1[机械工程—光学工程]