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Structural, vibrational, and thermodynamic properties of gamma-Na2TiO3: First-principles and experimental studies
Meng, Fancheng1,2; Liu, Yahui1,2; Wang, Lina1,2; Chen, Desheng1,2; Zhao, Hongxin1,2; Wang, Weijing1,2; Qi, Tao1,2
2018-02-01
发表期刊CERAMICS INTERNATIONAL
ISSN0272-8842
卷号44期号:2页码:2065-2073
摘要

gamma-Na2TiO3 is a novel sodium titanate with TiO5 trigonal bipyramids, and its properties have not been well characterized either experimentally or theoretically. In this study, gamma-Na2TiO3 was prepared from the reaction of NaOH and coarse TiO2 particles, and analyzed by X-ray diffraction and vibrational spectroscopy. Meanwhile, the electronic structure, vibrational spectra, and thermodynamic properties of gamma-Na2TiO3 were obtained from first principles calculations within density functional theory. The calculated lattice parameters after geometry optimization were close to the experimental values obtained from Rietveld refinement. The calculated band gap is 3.88 eV, lower than the experimental value of 4.06 eV from Tauc plot, and the extensive hybridization between Ti 3d and O 2p states forms covalent Ti-O bonds. gamma-Na2TiO3 has 33 active normal modes at k = 0, with 18 Raman acitive modes and 15 infrared active modes. The calculated Raman spectrum from LDA functional agrees well with the experimental one, and different vibrational modes were assigned. The strongest Raman peak at 803 cm(-1) was assigned to the symmetric stretching of the shortest Ti-O bond in the TiO5 unit. The calculated phonon dispersions indicate that gamma-Na2TiO3 is stable. The temperature dependence of its thermodynamic properties (i.e., heat capacity, entropy, and free energy) were calculated from the phonon density of states, and compared with relevant data from the experiments and thermodynamic softwares.

关键词Na2tio3 First-principles Calculation Vibrational Spectra Thermodynamic Properties
文章类型Article
WOS标题词Science & Technology ; Technology
DOI10.1016/j.ceramint.2017.10.152
收录类别SCI
语种英语
关键词[WOS]Grade Titanium Slag ; Sodium Titanates ; Electronic-properties ; Optical-properties ; Phase-transition ; High-temperature ; 1st Principles ; Pressure ; Crystal ; Na2tio3
WOS研究方向Materials Science
WOS类目Materials Science, Ceramics
项目资助者Key Research Program of Frontier Sciences of Chinese Academy of Sciences(QYZDJ-SSW-JSC021) ; Science and Technology Service Network Initiative(KFJ-SW-STS-148) ; National Natural Science Foundation of China(51374191 ; Key Research and Development Program of Jiangxi Province(20161BBH80003) ; 51402303 ; 21506233 ; 21606241)
WOS记录号WOS:000418211600111
引用统计
文献类型期刊论文
条目标识符http://ir.ipe.ac.cn/handle/122111/23457
专题研究所(批量导入)
通讯作者Qi, Tao
作者单位1.Chinese Acad Sci, Inst Proc Engn, Natl Engn Lab Hydromet Cleaner Prod Technol, Beijing 100190, Peoples R China
2.Chinese Acad Sci, Inst Proc Engn, Key Lab Green Proc & Engn, Beijing 100190, Peoples R China
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Meng, Fancheng,Liu, Yahui,Wang, Lina,et al. Structural, vibrational, and thermodynamic properties of gamma-Na2TiO3: First-principles and experimental studies[J]. CERAMICS INTERNATIONAL,2018,44(2):2065-2073.
APA Meng, Fancheng.,Liu, Yahui.,Wang, Lina.,Chen, Desheng.,Zhao, Hongxin.,...&Qi, Tao.(2018).Structural, vibrational, and thermodynamic properties of gamma-Na2TiO3: First-principles and experimental studies.CERAMICS INTERNATIONAL,44(2),2065-2073.
MLA Meng, Fancheng,et al."Structural, vibrational, and thermodynamic properties of gamma-Na2TiO3: First-principles and experimental studies".CERAMICS INTERNATIONAL 44.2(2018):2065-2073.
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