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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.


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

Show Author's information Rui PENGaYongcheng LUaQin ZHANGaYuanming LAIbGuoliang YUcXiaohui WUaYuanxun 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

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:

borate, density functional theory (DFT), low dielectric constant, dielectric properties
Received: 13 March 2021 Revised: 26 June 2021 Accepted: 06 July 2021 Published: 30 September 2021 Issue date: December 2021
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Publication history

Received: 13 March 2021
Revised: 26 June 2021
Accepted: 06 July 2021
Published: 30 September 2021
Issue date: December 2021

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© The Author(s) 2021

Acknowledgements

This work was supported by the National Natural Science Foundation of China (Grant Nos. 61771104 and 62071106), the Jiangxi Innovative Talent Program, and the Sichuan Science and Technology Program (Grant No. 2021JDTD0026).

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