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采用固相烧结法制备了六方晶型结构的MgTiO3粉体. 经高温原位X射线衍射分析(2931473 K)进行了表征与确认,获得了晶胞参数及其随温度的变化,测量了高温原位拉曼光谱(2731623 K),并运用第一性原理理论计算方法对应核实了拉曼谱峰的归属. 结果表明,随着温度升高,MgTiO3晶面间距和晶格常数增大,从而反映对于拉曼光谱较为敏感的键长和键角的变化;温致拉曼位移可以反映TiO,MgO等键长以及TiOTi,TiOMg与MgOMg等键角随温度的细微变化,相关关系则独立于温度,有效提升了原位拉曼光谱微探针诊断技术的分析能力;拉曼谱峰随温度升高而展宽,表明原子瞬间运动振幅加剧,弥散性增加,稳定性有所下降,但仍维持六方晶型.Hexagonal MgTiO3 crystal powder is prepared by solid-phase sintering method and characterized by X-ray diffraction method. Temperature dependent crystal cell parameters (2931473 K) are deduced from the results of in-situ X-ray diffraction measurement with temperature increasing. In-situ Raman spectra are recorded (2931623 K) at various temperatures and all the vibrational modes were assigned with the aid of theoretical calculation of first principles. It is demonstrated that temperature dependent Raman spectra are sensitive and can show the delicate variations of different bond lengths and angles between various atoms of local structure. But the relationship between Raman shift and bond length and angle can be independent of temperature. Those observed Raman vibrational bands being wider and overlapped with the increasing temperature reveals the enhanced amplitude of atomic instantaneous movement, which leads atoms to diffuse more heavily and the stability of the crystal to decrease, although MgTiO3 remains hexagonal crystal type.
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Keywords:
- MgTiO3 /
- micro-structure /
- Raman spectroscopy /
- high temperature
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[1] Jong-Gab Baek, Tetsuhiko Isobe, Mamoru Senna 1996 Solid State Ionics 90 269
[2] Parthasarathy G 2007 Materials Letters 61 4329
[3] [4] [5] Wang M N, Qiu T, Yang J, Shen C Y 2007 China Ceramics 43 15 (in Chinese) [王美娜、丘 泰、杨 建、沈春英 2007 中国陶瓷 43 15]
[6] Liu X G, Chen D M, Tong J F, Li B W 2006 China Powder Science and Technology 1 5 (in Chinese) [刘晓光、陈大明、仝建峰、李宝伟 2006 中国粉体技术 1 5]
[7] [8] Papthasarathy G, Manorama S V 2006 Indian Academy of Sciences 19
[9] [10] Zhu C G, Chen Y H, Chu D B 2005 Chinese Journal of Inorganic Chemistry 21 919 (in Chinese) [朱传高、陈永红、褚道葆 2005 无机化学学报 21 919]
[11] [12] Wang Y M, Li M Q, Peng J Z 1996 Powder Technology 2 13 (in Chinese) [王毅敏、李懋强、彭建中 1996 粉体技术 2 13]
[13] [14] [15] Deng C, Zhang S R, Tang B 2009 Electronic Components and Materials 28 9 (in Chinese) [邓 超、张树人、唐 斌 2009 电子元件与材料 28 9]
[16] [17] Hirata T, Ishioka K, Kitajima M 1996 Journal of Solid State Chemistry 124 353
[18] Eung Soo Kim, Chang Jun Jeon 2010 Journal of the European Ceramic Society 30 341
[19] [20] [21] Freer R, Azough F 2008 Journal of the European Ceramic Society 28 1433
[22] Xiang W, Shan Q, Leonid Dubrovinsky 2010 Geoscience Frontiers 1 69
[23] [24] [25] Yuan B C, Cheng L H, Shih Hung Lin 2009 Journal of Alloys and Compounds 480 897
[26] [27] Qi J Q, Li W, Wang Y L, Du Z L, Li L S 2002 Journal of Inorganic Materials 12 1199 (in Chinese) [齐建全、李 雯、王永力、桂治轮、李龙土 2002 无机材料学报 12 1199]
[28] Ferri E A V, Sczancoski J C, Cavalcante L S, Paris E C, Espinosa J W M, de A T Figueiredo, Pizani P S, Mastelaro V R, Varelab J A, Longo E 2009 Materials Chemistry and Physics 117 192
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[31] [32] [33] You J L, Jiang G C, Chen H, Xu K D 2006 Rare Metals 25 431
[34] [35] YangY, LiuY L, Zhu K, Zhang L Y, Ma S Y, Liu J, Jiang Y J 2010 Chin. Phys. B 19 037802
[36] [37] [38] Simon P, Moulin B, Buixaderas E, Raimboux, Herault E, Chazallon B, Cattey H, Magneron N, Oswalt J, Hocrelle D 2003 Journal of Raman Spectroscopy 34 497
[39] Jade 5.0, Materials Data Inc., MDI XRD Pattern Processing Software
[40] [41] [42] Milman V, Refson K, Clark S J, Pickard C J, Yates J R, Gao S P, Hasnip P J, Probert M I J, Perlov A, Segall M D 2010 Journal of Molecular Structure 954 22
[43] [44] Segall M D, Philip, Lindan J D, Probert M J, Pickard C J, Hasnip P J, Clark S J, Payne M C 2002 Journal of Physics: Condensed Matter 14 2717
[45] Stefano Baroni, Stefano de Gironcoli, Andrea Dal Corso 2001 Reviews of Modern Physics 73 515
[46] [47] Monkhorst H J, Pack J D 1976 Physical Review B 13 5188
[48] [49] [50] Ruslan P Liferovich, Roger H 2004 Acta Crystallographica B 60 496
[51] [52] Chen Y S, Yang S E, Wang J H, Lu J X, Gao X Y, Gu J H 2010 Chin. Phys. B 19 057205
[53] Materials Studio Materials Studio Overview Web page: www.Materials-studio.com
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