Journal Home > Volume 10 , Issue 6
Journal of Advanced Ceramics 2021, 10(6): 1398-1407 https://doi.org/10.1007/s40145-021-0515-9
Research Article | Open Access | Issue | Published: 30 September 2021

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

Show Author's Information 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
Keywords:
dielectric properties, density functional theory (DFT), borate, low dielectric constant
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
Download citation
EndNote(RIS)
BibTeX

1072

Views

177

Downloads

Citations

27

Crossref

29

WoS

27

Scopus

0

CSCD

Abstract Full text Electronic supplementary material About this article

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.


menu
Abstract
Full text
Outline
Electronic supplementary material
About this article

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

Show Author's information 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

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: dielectric properties, density functional theory (DFT), borate, low dielectric constant

References(45)

[1]
Zhou D, Pang LX, Wang DW, et al. High quality factor, ultralow sintering temperature Li6B4O9 microwave dielectric ceramics with ultralow density for antenna substrates. ACS Sustain Chem Eng 2018, 6: 11138-11143.
DOI Google Scholar
[2]
Lei W, Zou ZY, Chen ZH, et al. Controllable τf value of Barium silicate microwave dielectric ceramics with different Ba/Si ratios. J Am Ceram Soc 2018, 101: 25-30.
DOI Google Scholar
[3]
Lai YM, Tang XL, Huang X, et al. Phase composition, crystal structure and microwave dielectric properties of Mg2-xCuxSiO4 ceramics. J Eur Ceram Soc 2018, 38: 1508-1516.
DOI Google Scholar
[4]
Peng R, Li YX, Su H, et al. Experiment and calculation: The Li(Zn, Mn)PO4 solid solution ceramics with low dielectric constant, high quality factor, and low densification temperature. J Alloys Compd 2020, 842: 155709.
DOI Google Scholar
[5]
Peng R, Li YX, Lu YC, et al. High-performance microwave dielectric composite ceramics sintered at low temperature without sintering-aids. J Alloys Compd 2020, 831: 154878.
DOI Google Scholar
[6]
Lai YM, Su H, Wang G, et al. Improved microwave dielectric properties of CaMgSi2O6 ceramics through CuO doping. J Alloys Compd 2019, 772: 40-48.
DOI Google Scholar
[7]
Došler U, Kržmanc MM, Jančar B, et al. A high-Q microwave dielectric material based on Mg3B2O6. J Am Ceram Soc 2010, 93: 3788-3792.
DOI Google Scholar
[8]
Peng R, Li YX, Yu GL, et al. Effect of Co2+ substitution on the microwave dielectric properties of LiZnPO4 ceramics. J Electron Mater 2018, 47: 7281-7287.
DOI Google Scholar
[9]
Peng R, Lu YC, Tao ZH, et al. Improved microwave dielectric properties and sintering behavior of LiZnPO4 ceramic by Ni2+-ion doping based on first-principle calculation and experiment. Ceram Int 2020, 46: 11021-11032.
DOI Google Scholar
[10]
Chen GH, Hou MZ, Bao Y, et al. Silver co-firable Li2ZnTi3O8 microwave dielectric ceramics with LZB glass additive and TiO2 dopant. Int J Appl Ceram Technol 2013, 10: 492-501.
DOI Google Scholar
[11]
Ma JL, Yang T, Fu ZF, et al. Low-fired Mg2SiO4-based dielectric ceramics with temperature stable for LTCC applications. J Alloys Compd 2017, 695: 3198-3201.
DOI Google Scholar
[12]
Zhang J, Yue ZX, Luo Y, et al. Novel low-firing forsterite- based microwave dielectric for LTCC applications. J Am Ceram Soc 2016, 99: 1122-1124.
DOI Google Scholar
[13]
Joseph T, Sebastian MT, Jantunen H, et al. Tape casting and dielectric properties of Sr2ZnSi2O7-based ceramic-glass composite for low-temperature co-fired ceramics applications. Int J Appl Ceram Technol 2011, 8: 854-864.
DOI Google Scholar
[14]
Vanderbilt D. Soft self-consistent pseudopotentials in a generalized eigenvalue formalism. Phys Rev B 1990, 41: 7892-7895.
DOI Google Scholar
[15]
Monkhorst HJ, Pack JD. Special points for Brillouin-zone integrations. Phys Rev B 1976, 13: 5188-5192.
DOI Google Scholar
[16]
Kohn W, Sham LJ. Self-consistent equations including exchange and correlation effects. Phys Rev 1965, 140: A1133-A1138.
DOI Google Scholar
[17]
Hohenberg P, Kohn W. Inhomogeneous electron gas. Phys Rev 1964, 136: B864-B871.
DOI Google Scholar
[18]
Perdew JP, Ruzsinszky A, Csonka GI, et al. Restoring the density-gradient expansion for exchange in solids and surfaces. Phys Rev Lett 2008, 100: 136406.
DOI Google Scholar
[19]
Agbaoye RO, Akinlami JO, Afolabi TA, et al. Unraveling the stable phase, high absorption coefficient, optical and mechanical properties of hybrid perovskite CH3NH3PbxMg1-xI3: Density functional approach. J Inorg Organomet Polym Mater 2020, 30: 299-309.
DOI Google Scholar
[20]
Clark SJ, Segall MD, Pickard CJ, et al. First principles methods using CASTEP. Zeitschrift Für Kristallographie Cryst Mater 2005, 220: 567-570.
DOI Google Scholar
[21]
Hakki BW, Coleman PD. A dielectric resonator method of measuring inductive capacities in the millimeter range. IRE Trans Microw Theory Tech 1960, 8: 402-410.
DOI Google Scholar
[22]
Sebastian MT, Jantunen H. Low loss dielectric materials for LTCC applications: A review. Int Mater Rev 2008, 53: 57-90.
DOI Google Scholar
[23]
Blackburn J. Solving the double eigenvalue problem: A study of mode matching in arbitrary-layer dielectric resonators. IEE Proc, Microw Antennas Propag 2006, 153: 447-455.
DOI Google Scholar
[24]
Peng R, Su H, An D, et al. The sintering and dielectric properties modification of Li2MgSiO4 ceramic with Ni2+-ion doping based on calculation and experiment. J Mater Res Technol 2020, 9: 1344-1356.
DOI Google Scholar
[25]
Valant M, Suvorov D, Pullar RC, et al. A mechanism for low-temperature sintering. J Eur Ceram Soc 2006, 26: 2777-2783.
DOI Google Scholar
[26]
Peng R, Li YX, Su H, et al. The modification of sintering and microwave dielectric properties of Mn2+ doped LiZnPO4 ceramic. J Mater Res Technol 2020, 9: 4994-5006.
DOI Google Scholar
[27]
Zhang Q, Tang XL, Zhong MF, et al. Bond characteristics and microwave dielectric properties of high-Q materials in Li-doped Zn3B2O6 systems. J Am Ceram Soc 2021, 104: 2102-2115.
DOI Google Scholar
[28]
Park SG, Magyari-Köpe B, Nishi Y. Electronic correlation effects in reduced rutile TiO2 within the LDA + U method. Phys Rev B 2010, 82: 115109.
DOI Google Scholar
[29]
Shannon RD. Revised effective ionic radii and systematic studies of interatomic distances in halides and chalcogenides. Acta Cryst Sect A 1976, 32: 751-767.
DOI Google Scholar
[30]
Kim DW, Kim IT, Park B, et al. Microwave dielectric properties of (1-x)Cu3Nb2O8-xZn3Nb2O8 ceramics. J Mater Res 2001, 16: 1465-1470.
DOI Google Scholar
[31]
Ohashi M, Ogawa H, Kan A, et al. Microwave dielectric properties of low-temperature sintered Li3AlB2O6 ceramic. J Eur Ceram Soc 2005, 25: 2877-2881.
DOI Google Scholar
[32]
Kim MH, Lim JB, Kim JC, et al. Synthesis of BaCu(B2O5) ceramics and their effect on the sintering temperature and microwave dielectric properties of Ba(Zn1/3Nb2/3)O3 ceramics. J Am Ceram Soc 2006, 89: 3124-3128.
DOI Google Scholar
[33]
Wu XG, Wang H, Chen YH, et al. Synthesis and microwave dielectric properties of Zn3B2O6 ceramics for substrate application. J Am Ceram Soc 2012, 95: 1793-1795.
DOI Google Scholar
[34]
Zhou DX, Sun F, Hu YX, et al. Low-temperature sintering and microwave dielectric properties of Mg3B2O6-LMZBS composites. J Mater Sci: Mater Electron 2012, 23: 981-989.
DOI Google Scholar
[35]
Dou G, Guo M, Li YX, et al. The effect of LMBS glass on the microwave dielectric properties of the Mg3B2O6 for LTCC. J Mater Sci: Mater Electron 2015, 26: 4207-4211.
DOI Google Scholar
[36]
Došler U, Kržmanc MM, Suvorov D. The synthesis and microwave dielectric properties of Mg3B2O6 and Mg2B2O5 ceramics. J Eur Ceram Soc 2010, 30: 413-418.
DOI Google Scholar
[37]
Chen XY, Zhang WJ, Zalinska B, et al. Low sintering temperature microwave dielectric ceramics and composites based on Bi2O3-B2O3. J Am Ceram Soc 2012, 95: 3207-3213.
DOI Google Scholar
[38]
Peng R, Li YX, Su H, et al. Effect of cobalt-doping on the dielectric properties and densification temperature of Li2MgSiO4 ceramic: Calculation and experiment. J Alloys Compd 2020, 827: 154162.
DOI Google Scholar
[39]
Thomas D, Sebastian MT. Temperature-compensated LiMgPO4: A new glass-free low-temperature cofired ceramic. J Am Ceram Soc 2010, 93: 3828-3831.
DOI Google Scholar
[40]
Cheng ZF, Hu X, Li Y, et al. Fabrication and microwave dielectric properties of Mg2SiO4-LiMgPO4-TiO2 composite ceramics. J Am Ceram Soc 2016, 99: 2688-2692.
DOI Google Scholar
[41]
Dou G, Zhou DX, Gong SP, et al. Low temperature sintering and microwave dielectric properties of Li2ZnSiO4 ceramics with ZB glass. J Mater Sci: Mater Electron 2013, 24: 1601-1607.
DOI Google Scholar
[42]
Sasikala TS, Pavithran C, Sebastian MT. Effect of lithium magnesium zinc borosilicate glass addition on densification temperature and dielectric properties of Mg2SiO4 ceramics. J Mater Sci: Mater Electron 2010, 21: 141-144.
DOI Google Scholar
[43]
Umemura R, Ogawa H, Ohsato H, et al. Microwave dielectric properties of low-temperature sintered Mg3(VO4)2 ceramic. J Eur Ceram Soc 2005, 25: 2865-2870.
DOI Google Scholar
[44]
Guo M, Li YX, Dou G, et al. A new microwave dielectric ceramics for LTCC applications: Li2Mg2(WO4)3 ceramics. J Mater Sci: Mater Electron 2014, 25: 3712-3715.
DOI Google Scholar
[45]
Zhou D, Pang LX, Wang H, et al. Phase transition, Raman spectra, infrared spectra, band gap and microwave dielectric properties of low temperature firing (Na0.5xBi1-0.5x)(MoxV1-x)O4 solid solution ceramics with scheelite structures. J Mater Chem 2011, 21: 18412.
DOI Google Scholar
File
40145_2021_515_MOESM1_ESM.pdf (545.3 KB)
Publication history
Copyright
Acknowledgements
Rights and permissions

Publication history

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

Copyright

© 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).

Rights and permissions

This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons licence, and indicate if changes were made.

The images or other third party material in this article are included in the article’s Creative Commons licence, unless indicated otherwise in a credit line to the material. If material is not included in the article’s Creative Commons licence and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder.

To view a copy of this licence, visit http://creativecommons.org/licenses/by/4.0/.

Return