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

Abstract

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

CLC Number:

O434.1

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.

References

[1] 吴绍华,刘进,兰尧中.Bi₂O₃制备方法的研究现状及发展趋势[J].湿法冶金,2005,24(3):121-127.
WU S H, LIU J, LAN Y Z. Research status and development trend of preparation methods of bismuth trioxide[J]. Hydrometallurgy of China, 2005, 24(3): 121-127(in Chinese).
[2] POLAT Y, AKALAN H, AR1 M. Thermo-electrical and structural properties of Gd₂O₃ and Lu₂O₃ double-doped Bi₂O₃[J]. International Journal of Hydrogen Energy, 2017, 42(1): 614-622.
[3] 丁鹏,赵会微,唐艳茹,等.Bi₂O₃-Ni₂O₃粉末气相光催化降解苯[J].长春师范大学学报,2015,34(2):66-69.
DING P, ZHAO H W, TANG Y R, et al. Gas-phase photocatalytic degradation of benzene using Bi₂O₃-Ni₂O₃ powders[J]. Journal of Changchun Normal University, 2015, 34(2): 66-69(in Chinese).
[4] HAKIMI M, MORVARIDI M, HOSSEINI H A, et al. Preparation, characterization, and photocatalytic activity of Bi₂O₃-Al₂O₃ nanocomposite[J]. Polyhedron, 2019, 170: 523-529.
[5] VIRUTHAGIRI G, KANNAN P. Visible light mediated photocatalytic activity of cobalt doped Bi₂O₃ nanoparticles[J]. Journal of Materials Research and Technology, 2019, 8(1): 127-133.
[6] RAJU K, PRASAD V. Effect of capacitance on ZnO-Bi₂O₃-Yb₂O₃ based varistor for nanosecond transients[J]. Journal of Central South University, 2018, 25(10): 2332-2338.
[7] 徐东,史小锋,程晓农等.掺Lu₂O₃的ZnO-Bi₂O₃基压敏陶瓷的微观结构和电学性能[J].中国有色金属学会学报, 2010, 20(12):2303-2308.
XU D, SHI X F, CHENG X N, et al. Microstructure and electrical properties of Lu₂O₃-doped ZnO-Bi₂O₃-based varistor ceramics[J].Transactions of Nonferrous Metals Society of China,2010,20(12):2303-2308 (in Chinese).
[8] 熊智慧,李志西,尹亚庆,等.Fe掺杂α-Bi₂O₃光电性质的第一性原理研究[J].人工晶体学报,2021,50(2):278-282.
XIONG Z H, LI Z X, YIN Y Q, et al. First-principles study on electronic and optical properties of Fe doped α-Bi₂O₃[J]. Journal of Synthetic Crystals, 2021, 50(2): 278-282(in Chinese).
[9] HUANG Y L, ZHOU G T, WEI D L, et al. Phase-formation and luminescence properties of Eu³⁺-doped Bi₂O₃ on synthetic process[J]. Journal of Luminescence, 2020, 220: 116970.
[10] 李坦,张小超,王凯,等.α,β,γ,δ,ε,η-Bi₂O₃电子结构和光学性质的第一性原理研究[J].高等学校化学学报,2016,37(5):920-927.
LI T, ZHANG X C, WANG K, et al. First-principle calculations on electronic structures and optical properties of α, β, γ, δ, ε, η-Bi₂O₃[J]. Chemical Journal of Chinese Universities, 2016, 37(5): 920-927(in Chinese).
[11] IZUMI F, YOUNG R A. The Rietveld method[M]. Oxford: Oxford University Press, 1993.
[12] MAKHSUN, HASHIMOTO T, SAKUMA T, et al. Estimation of force constants of Al from diffuse neutron scattering measurement[J]. Journal of the Physical Society of Japan, 2014, 83(7): 074602.
[13] 香莲,赵敏兰,李培芳,等.不同温度下晶体硅的原子热振动研究[J].内蒙古民族大学学报(自然科学版),2015,30(3):185-187+277.
XIANG L, ZHAO M L, LI P F, et al. Research on the atomic thermal vibration of crystalline silicon at different temperatures[J]. Journal of Inner Mongolia University for Nationalities (Natural Sciences), 2015, 30(3): 185-187+277(in Chinese).
[14] XIANGLIAN, BASAR K, HONDA H, et al. Effect of Pb-Pb correlation in diffuse scattering of powder PbF₂[J]. Solid State Ionics, 2008, 179(21/22/23/24/25/26): 776-779.
[15] IZUMI F, DILANIAN R A. Recent research developments in physics: PartⅡ[M]. Vol.3. Trivandrum: Transworld Research Network, 2002: 699.
[16] 赵敏兰,香莲.采用Rietveld精修方法解析粉末晶体MgF₂、SrF₂的原子热振动[J].原子与分子物理学报,2014,31(6):982-986.
ZHAO M L, XIANG L. Analysis of atomic thermal vibration by rietvled method in powder MgF₂and SrF₂[J]. Journal of Atomic and Molecular Physics, 2014, 31(6): 982-986(in Chinese).
[17] 香莲,赵敏兰,佐久间隆,等.采用中子衍射实验解析PbS的原子间力常数[J].原子与分子物理学报,2015,32(3):499-503.
XIANG L, ZHAO M L, SAKUMA T, et al. Inter- atomic force constants of PbS from diffuse neutron scattering measurement[J]. Journal of Atomic and Molecular Physics, 2015, 32(3): 499-503(in Chinese).
[18] 包文秀,那仁巴特尔,包桂芝,等.粉末晶体Sr_xMg_1-xF₂(x=0.7,0.9)原子热振动的研究[J].人工晶体学报,2019,48(3):413-417.
BAO W X, NARANBAATAR, BAO G Z, et al. Atomic thermal vibration of Sr_xMg_1-xF₂(x=0.7, 0.9) powder crystal[J]. Journal of Synthetic Crystals, 2019, 48(3): 413-417(in Chinese).
[19] 那仁巴特尔,包文秀,陈玉花,等.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(3):477-482.
NARANBAATAR, BAO W X, CHEN Y H, et al. Crystal structure analysis of powder crystals (ZrO₂)_x(Bi₂O₃)_1-x(x=1.0, 0.97)[J]. Journal of Atomic and Molecular Physics, 2020, 37(3): 477-482(in Chinese).
[20] 马礼敦.近代X射线多晶体衍射:实验技术与数据分析[M].北京:化学工业出版社,2004.
MA L D.Modern X-ray polycrystal diffraction:experimental technology and data analysis[M].Beijing:Chemical Industry Press,2004(in Chinese).
[21] MAKKI ALAMDARI M, SAMALI B, LI J C, et al. Structural condition assessment using entropy-based time series analysis[J]. Journal of Intelligent Material Systems and Structures, 2017, 28(14): 1941-1956.
[22] 蒋凯.基于最大熵模型对强化学习的优化和改进[D].成都:电子科技大学,2020.
JIANG K. Optimization and improvement of reinforcement learning based on maximum entropy model[D]. Chengdu: University of Electronic Science and Technology of China, 2020(in Chinese).
[23] 林洁.基于最大熵原理的条件回收率建模分析[J].统计与决策,2008(21):12-14.
LIN J. Modeling and analysis of conditional recovery rate based on maximum entropy principle[J]. Statistics and Decision, 2008(21): 12-14(in Chinese).
[24] 卢钰坤.密度核估计最大熵方法在控制图设计中的应用[D].秦皇岛:燕山大学,2019.
LU Y K. Maximum entropy method based on density kernel estimation in control chart design[D]. Qinhuangdao: Yanshan University, 2019(in Chinese).
[25] IZUMI F. In the Rietveld method[M]. Oxford: U.K, 1993.
[26] 钟旭晗.基于最大熵原理的顺层岩质边坡地震模糊可靠度分析[D].武汉:华中科技大学,2017.
ZHONG X H. Seismic fuzzy reliability analysis of bedding rock slope based on the maximum entropy principle[D]. Wuhan: Huazhong University of Science and Technology, 2017(in Chinese).
[27] 香莲. 固体电解质晶体结构分析与热漫散射研究基础[M]. 东北大学出版社, 2014:37-40.
XIANG L. Crystal structure analysis of solid electrolytes and research foundation of thermal diffuse scattering[M]. Northeastern University Press, 2014:37-40(in Chinese).
[28] 陈学福,戴剑锋,史高峰,等.Pr掺杂α-Bi₂O₃光催化剂的第一性原理研究[J].功能材料,2014,45(5):5057-5059+5064.
CHEN X F, DAI J F, SHI G F, et al. First-principles study on the Pr-dopedα-Bi₂O₃[J]. Journal of Functional Materials, 2014, 45(5): 5057-5059+5064(in Chinese).
[29] 殷立峰,牛军峰,沈珍瑶,等.Ti(Ⅳ)掺杂Bi₂O₃电子结构和可见光催化活性的原理[J].中国科学:化学,2011,41(3):509-515.
YIN L F, NIU J F, SHEN Z Y, et al. Electron structure and photocatalytic activity of Ti(Ⅳ) doped Bi₂O₃[J]. Scientia Sinica (Chimica), 2011, 41(3): 509-515(in Chinese).
[30] 李洪全,于涵,王泽普,等.不同晶相Bi₂O₃粉体的制备与表征[J].中国粉体技术,2019,25(3):72-77.
LI H Q, YU H, WANG Z P, et al. Preparation and characterization of Bi₂O₃ powders with different crystal structures[J]. China Powder Science and Technology, 2019, 25(3): 72-77(in Chinese).

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

PDF (PC)

Knowledge

Abstract

Cite this article

share this article

References

Related Articles 15

Recommended Articles

Metrics

Comments

[1]	TAN Sihui, LIU Ting, ZHONG Guoqing. Synthesis and Characterization of Ni(Ⅱ) Complex of 2,2'-Bipyridine-6,6'-Dicarboxylic Acid [J]. JOURNAL OF SYNTHETIC CRYSTALS, 2021, 50(8): 1452-1456.
[2]	YAN Li, PENG Shaochun. Structural Characterization of Copper (Ⅰ) Complex Based on Triphenylphosphine and Thioalcohol Mixed Ligands [J]. JOURNAL OF SYNTHETIC CRYSTALS, 2021, 50(8): 1457-1463.
[3]	YING Tingting, HAN Dingchong, TAN Yuhui, LI Yukong, HUANG Jun, TANG Yunzhi, DU Pengkang, ZHUANG Jiachang. Synthesis, Structures and Properties of Tetrazole Compounds by Demko-Sharpless Method [J]. JOURNAL OF SYNTHETIC CRYSTALS, 2021, 50(8): 1464-1470.
[4]	ZHU Baili, HE Pengzhen, WANG Qinghua, CUI Shuxin. A Three-Dimensional Zn(Ⅱ) Metal-Organic Framework with Fluorescent Properties [J]. JOURNAL OF SYNTHETIC CRYSTALS, 2021, 50(8): 1471-1477.
[5]	LIU Yirui, DUAN Minna, GU Xixuan, GAO Yanhong, HE Yong, SONG Juan. Synthesis, Structure and Luminescent Properties of a Cd(Ⅱ) Coordination Compound [J]. JOURNAL OF SYNTHETIC CRYSTALS, 2021, 50(6): 1044-1048.
[6]	XU Heng, GUI Naicheng, YAN Da, XIONG Zhi, HUANG Rongyi. Synthesis and Properties of a Novel Cadmium(Ⅱ) Complex-Based Luminescent Probe [J]. JOURNAL OF SYNTHETIC CRYSTALS, 2021, 50(6): 1049-1055.
[7]	LIAO Yanzhi, GUO Juner, FENG Ansheng, LAI Mincheng, YANG Chaojie, XU Xiaoyun, YOU Ao. Crystal Structure, Luminescent Properties and Antibacterial Activity of Silver(I) Coordination Polymer with Pyrazine Schiff-Base Derivative Ligand [J]. JOURNAL OF SYNTHETIC CRYSTALS, 2021, 50(6): 1076-1081.
[8]	MA Haixin, DING Guangyu, XING Yanhui, HAN Jun, ZHANG Yao, CUI Boyao, LIN Wenkui, YIN Haotian, HUANG Xingjie. Effects of Different Annealing Conditions on the Characteristics of Ga₂O₃ Thin Films Prepared by PEALD [J]. JOURNAL OF SYNTHETIC CRYSTALS, 2021, 50(5): 838-844.
[9]	HUANG Qiuping, ZENG Zhenfang, ZHENG Yanfei, LI Lan, HUANG Wei, WEI Youhuan. Synthesis, Crystal Structure and Properties of Nickel Coordination Polymer with 1,3,5-Tris(Carboxymethoxyl)Benzene [J]. JOURNAL OF SYNTHETIC CRYSTALS, 2021, 50(5): 877-883.
[10]	ZHANG Zhong, YANG Lin, LI Xiaohui, WANG Zilan, WANG Jingyi. Synthesis, Crystal Structure, and Electrochemical Properties of a Ox-Functionalized Zirconium(Ⅳ) Substituted Tungsten-Oxo Cluster [J]. JOURNAL OF SYNTHETIC CRYSTALS, 2021, 50(5): 884-888.
[11]	ZHAO Mingxia, XIONG Liqin, CHANG Jin, ZHAO Zhiju, QI Chuanmin. Synthesis, Crystal Structure and Fluorescent Properties of Ni(Ⅱ) Complex with Benzo[d]Imidazole Ligand [J]. JOURNAL OF SYNTHETIC CRYSTALS, 2021, 50(5): 889-893.
[12]	XU Yan, CUI Lei, BU Kang. Synthesis, Crystal Structure and Magnetic Properties of 1D Cobalt Naphthalene Phosphonate Carboxylate Complex [J]. JOURNAL OF SYNTHETIC CRYSTALS, 2021, 50(5): 894-899.
[13]	CHEN Dongmei, CHEN Yumei, WU Qingmei, ZHOU Zhixu. Crystal Structure and Density Functional Theory of 3-Tert-Butyl-1-(3-Hydroxyphenyl)Urea [J]. JOURNAL OF SYNTHETIC CRYSTALS, 2021, 50(3): 523-529.
[14]	YANG Yuan, SHEN Jing, QIN Haoli. Construction of Three-Dimensional Hydrogen-Bonding Network in the Inclusion Compound with Double Betaine as Guest [J]. JOURNAL OF SYNTHETIC CRYSTALS, 2021, 50(3): 530-535.
[15]	XIONG Zhihui, LI Zhixi, YIN Yaqing, PU Chaobo, ZENG Tixian, AN Xinyou. First-Principles Study on Electronic and Optical Properties of Fe Doped α-Bi₂O₃ [J]. JOURNAL OF SYNTHETIC CRYSTALS, 2021, 50(2): 278-282.