Preparation and characterization of orthorhombic Fe-2(MoO4)(3) and first-principle study of its negative thermal expansion properties

CORC > 上海硅酸盐研究所 > 中国科学院上海硅酸盐研究所 > 高性能陶瓷和超微结构国家重点实验室 > 期刊论文

	Preparation and characterization of orthorhombic Fe-2(MoO4)(3) and first-principle study of its negative thermal expansion properties
	Chai Feng-Tao 1,2; Yue Ji-Li 3,4; Qiu Wu-Jie 5; Guo Hai-Bo 2; Chen Li-Jiang 1; Shi Si-Qi 2
刊名	ACTA PHYSICA SINICA
	2016-03-05
卷号	65 期号:5
关键词	Fe-2(MoO4)(3) phonon mode negative thermal expansion first principles calculations
英文摘要	Monoclinic Fe-2(MoO4)(3) sample is synthesized by the hydrothermal method, and characterized via high temperature X-ray diffraction and thermogravimetric-differential scanning calorimetry. It is observed that the reversible phase transition between the low-temperature monoclinic and high-temperature orthorhombic phases occurs at about 510 degrees C. The cell parameters at different temperatures are calculated by the Rietveld refinement method. In a temperature range from 25 degrees C to 400 degrees C, the a, b and c crystallographic axes with the monoclinic phase gradually expand. On the other hand, in a temperature range from 530 degrees C to 710 degrees C, the orthorhombic phase exhibits a negative thermal expansion (NTE) behavior, in which the b and c axes gradually contract but the a axis first contracts and then expands a little. Atomic and electronic structures are investigated using first-principle calculation. Results indicate that the Mo-O bonds are much stronger than the Fe-O bonds in Fe-2(MoO4)(3) and the MoO4 tetrahedrons are more rigidly than FeO6 octahedrons. To reveal the relationship between NTE and polyhedral distortion, the phonon density of state of Fe-2(MoO4)(3) is calculated using the ab initio method. The experimental Raman spectrum positions can be identified in the calculated dispersion of the total phonon density of states (DOS). Meanwhile, by calculating the Gruneisen parameters for phonon branches at point, the optical branch with the lowest vibration frequency is believed to have the largest negative Gruneisen parameter. Furthermore, we analyze the vibrational behaviors of atoms, and find that oxygen atoms have different vibrational eigenvectors from Fe or Mo atoms. and more obvious amplitudes than Fe or Mo atoms. Therefore, it is concluded that the transverse vibration of the oxygen bridge atom between the MoO4 tetrahedron and FeO6 octahedron, the soft distortion of FeO6 octahedrons, and the rigid rotation of MoO4 tetrahedrons jointly lead to the negative thermal expansion of Fe-2(MoO4)(3),.
WOS标题词	Science & Technology ; Physical Sciences
类目[WOS]	Physics, Multidisciplinary
研究领域[WOS]	Physics
关键词[WOS]	PHASE-TRANSITION ; IRON MOLYBDATE ; SPECTROSCOPY ; SC-2(WO4)(3) ; PEROVSKITES ; RAMAN
收录类别	SCI
语种	英语
WOS记录号	WOS:000377772000028
内容类型	期刊论文
源URL	[http://ir.sic.ac.cn/handle/331005/22967]
专题	上海硅酸盐研究所_高性能陶瓷和超微结构国家重点实验室_期刊论文
作者单位	1.Zhejiang Sci Tech Univ, Sch Sci, Hangzhou 310018, Zhejiang, Peoples R China 2.Shanghai Univ, Sch Mat Sci & Engn, Shanghai 200444, Peoples R China 3.Fudan Univ, Dept Chem, Shanghai 200433, Peoples R China 4.Fudan Univ, Laser Chem Inst, Shanghai 200433, Peoples R China 5.Chinese Acad Sci, Shanghai Inst Ceram, Shanghai 200050, Peoples R China
推荐引用方式 GB/T 7714	Chai Feng-Tao,Yue Ji-Li,Qiu Wu-Jie,et al. Preparation and characterization of orthorhombic Fe-2(MoO4)(3) and first-principle study of its negative thermal expansion properties[J]. ACTA PHYSICA SINICA,2016,65(5).
APA	Chai Feng-Tao,Yue Ji-Li,Qiu Wu-Jie,Guo Hai-Bo,Chen Li-Jiang,&Shi Si-Qi.(2016).Preparation and characterization of orthorhombic Fe-2(MoO4)(3) and first-principle study of its negative thermal expansion properties.ACTA PHYSICA SINICA,65(5).
MLA	Chai Feng-Tao,et al."Preparation and characterization of orthorhombic Fe-2(MoO4)(3) and first-principle study of its negative thermal expansion properties".ACTA PHYSICA SINICA 65.5(2016).