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引用本文格式: Narenbateer,Bao Wen-Xiu,Chen Yu-Hua,Xiang Lian. Crystal Structure Analysis of Powder Crystals (ZrO2)x(Bi2O3)1-x(x=1.0, 0.97) [J]. J. At. Mol. Phys., 2020, 37: 477 (in Chinese) [那仁巴特尔,包文秀,陈玉花,香莲. 粉末晶体(ZrO2)x(Bi2O3)1-x(x=1.0, 0.97) 晶体结构分析 [J]. 原子与分子物理学报, 2020, 37: 477]
 
粉末晶体(ZrO2)x(Bi2O3)1-x(x=1.0, 0.97) 晶体结构分析
Crystal Structure Analysis of Powder Crystals (ZrO2)x(Bi2O3)1-x(x=1.0, 0.97)
摘要点击 76  全文点击 18  投稿时间:2019-10-21  修订日期:2019-11-27
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DOI编号   
中文关键词   X射线衍射  Rietveld精修方法  原子热振动  晶体结构
英文关键词   XRD  Rietveld method  Atomic thermal vibration  Crystal structure
基金项目   省市自然科学基金
作者单位E-mail
那仁巴特尔 内蒙古民族大学 1842472322@qq.com 
包文秀 内蒙古通辽市奈曼旗蒙古族中学 1528413704@qq.com 
陈玉花 内蒙古民族大学 277511580@qq.com 
香莲 内蒙古民族大学 nmmdxl@163.com 
中文摘要
    为了确定ZrO2和(ZrO2)0.97(Bi2O3)0.03的晶体结构和原子热振动各向同性温度因子B,对该粉末晶体进行X射线衍射实验,建立了晶体结构模型,进行晶体结构分析。首先,采用共沉淀法和高温固相烧结法制备了纳米氧化锆ZrO2和(ZrO2)0.97(Bi2O3)0.03粉末晶体,接着,使用X射线测试仪对两种样品进行了衍射实验(XRD),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分析,获得了晶体结构参量和原子热振动各向同性温度因子B。通过Maximum Entropy Method(MEM)解析得到了粉末晶体(ZrO2)x(Bi2O3)1-x(x=1.0,0.97)的等高电子密度分布可视化图谱。结果表明,(ZrO2)0.97(Bi2O3)0.03的晶胞体积比ZrO2的晶胞体积大分别为140.6850 ?3和140.5637?3;ZrO2晶体的原子热振动各向同性温度因子B(Zr)、BO(1)、BO(2)和 B(Bi)分别为0.690、0.269、 0.178 和 0 ?2,(ZrO2)0.97(Bi2O3)0.03晶体的分别为0.460 、0.583 、0.121 和0.581 ?2。 确定了(ZrO2)0.97(Bi2O3)0.03的晶体结构属于单斜晶系,实现了等高电子密度分布三维(3D)和二维(2D)的可视化,进一步确定了晶体结构和原子位置。
英文摘要
    In order to determine the crystal structure of ZrO2 and (ZrO2)0.97(Bi2O3)0.03 and the atomic thermal vibration isotropic temperature factor B,Crystal structure model, X-ray diffraction experiments were performed on the powder crystals, Perform crystal structure analysis. First, Nano-zirconia ZrO2 and (ZrO2)0.97(Bi2O3)0.03 powder crystals were prepared by coprecipitation method and high temperature solid phase sintering method. Then, two samples were subjected to diffraction experiment (XRD) using X-ray tester, using Rietveld essence. The RIETAN-2000 program of the repair method was used to analyze the crystal structure of the obtained experimental results, and the crystal structure parameters and the atomic thermal vibration isotropic temperature factor B were obtained. A visualized map of the isocratic electron density distribution of the powder crystal (ZrO2)x(Bi2O3)1-x(x=1.0,0.97) was obtained by Maximum Entropy Method (MEM). The unit cell volume of (ZrO2)0.97(Bi2O3)0.03 is larger than that of ZrO2 , which is 140.6850 ?3 and 140.5637?3 respectively; the atomic thermal vibration isotropic temperature factor B(Zr) , BO(1) of ZrO2 crystal, BO(2) and B(Bi) are 0.690 , 0.269 ,0.178 and 0 ?2, respectively, and (ZrO2)0.97(Bi2O3)0.03 crystals are 0.460 , 0.583 , 0.121 and 0.581 ?2, respectively. It was confirmed that the crystal structure of (ZrO2)0.97(Bi2O3)0.03 belongs to the monoclinic system, and the three-dimensional (3D) and two-dimensional (2D) visualization of the contour electron density distribution is realized, and the crystal structure and atomic position are further determined.

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