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Research Article | Open Access

Amelioration of sintering and multi-frequency dielectric properties of Mg3B2O6: A mechanism study of nickel substitution using DFT calculation

Rui PENGa, Yongcheng LUa, Qin ZHANGa, Yuanming LAIb, Guoliang YUc, Xiaohui WUa, Yuanxun LIa,d( ), Hua SUa( ), Huaiwu ZHANGa
State Key Laboratory of Electronic Thin Films and Integrated Devices, University of Electronic Science and Technology of China, Chengdu 610054, China
School of Information Science and Technology, Chengdu University of Technology, Chengdu 610059, China
College of Information Engineering, China Jiliang University, Hangzhou 310018, China
Yangtze Delta Region Institute (Huzhou), University of Electronic Science and Technology of China, Huzhou 313001, China
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Abstract

With the support of density functional theory (DFT) calculation, the amelioration of sintering and dielectric properties of the Mg3B2O6 (MBO) ceramic was realized through the substitution of magnesium with nickel. The TE-mode cylindrical cavity method was used to measure the dielectric properties at different frequencies. The thermo-mechanical analysis and simultaneous thermal analysis were used to characterize the chemical and mechanical properties. The phase composition was determined through the X-ray diffraction (XRD) and Raman spectrum. The microstructure was investigated using the scanning electron microscopy (SEM). Magnesium substitution with nickel (4 mol%) could ionize the B-O bond of BO3, modify the vibration mode, improve the order degree, densify the microstructure, decrease the intrinsic densification temperature, and ameliorate the dielectric properties of the MBO ceramics. The maximum values were achieved for the ceramics with 4 mol% nickel and sintered at 1175 ℃, that is, 97.2% for relative density, 72,600 GHz (10 GHz), 75,600 GHz (11.4 GHz), and 92,200 GHz (15 GHz) for Q × f, 7.1 (10 GHz), 7.01 (11.4 GHz), and 6.91 (15 GHz) for εr, and -56.3 ppm/℃ for τf.

Keywords

boratedensity functional theory (DFT)low dielectric constantdielectric properties

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Journal of Advanced Ceramics
Volume 10 Issue 6,
December 2021
Pages 1398-1407
DOI: 10.1007/s40145-021-0515-9
Cite this article:
PENG R, LU Y, ZHANG Q, et al. Amelioration of sintering and multi-frequency dielectric properties of Mg3B2O6: A mechanism study of nickel substitution using DFT calculation. Journal of Advanced Ceramics, 2021, 10(6): 1398-1407. https://doi.org/10.1007/s40145-021-0515-9

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Received: 13 March 2021
Revised: 26 June 2021
Accepted: 06 July 2021
Published: 30 September 2021
© The Author(s) 2021

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