Structure, bond characteristics and microwave dielectric properties of new A0.75Ti0.75Ta1.5O6 (A=Ni, Co, Zn and Mg) ceramics based on complex chemical bond theory
Structure, bond characteristics and microwave dielectric properties of new A0.75Ti0.75Ta1.5O6 (A=Ni, Co, Zn and Mg) ceramics based on complex chemical bond theory
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基于复杂化学键理论的新型A(0.75)Ti(0.75)Ta(1.5)O(6)(A=Ni、Co、Zn、Mg)陶瓷的结构、结合特性及微波介电性能
DOI：
10.1016/j.jeurceramsoc.2019.11.086
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发表时间：
2020-04-01
影响因子：
5.7
通讯作者：
Zhang, Yingchun
中科院分区：
文献类型：
--
作者：
Wang, Shiyuan;Zhang, Yingchun
采用传统的固相反应法制备了三元金红石结构的A(0.75)Ti(0.75)Ta(1.5)O(6)(A=Ni，Co，Mg，Zn)陶瓷。用X射线衍射仪结合Rietveld精细分析对其晶体结构进行了研究。根据络合化学键理论和结晶学数据，通过定量计算得到了复合A(0.75)Ti(0.75)Ta(1.5)O(6)陶瓷的键离子、晶格能、键能和热膨胀系数等主要化学键特征。计算结果为阐明A(0.75)Ti(0.75)Ta(1.5)O(6)陶瓷的化学键特性与微波介电性能之间的关系提供了有用的信息。介电常数与Ta-O键的电离性密切相关，Qxf值与Ta-O键的晶格能密切相关。Ta-O键的键能和A-O键的热膨胀系数影响Tau(F)值。
Tri-rutile structured A(0.75)Ti(0.75)Ta(1.5)O(6) (A=Ni, Co, Mg, Zn) ceramics were synthesized using traditional solid reaction method. The crystal structures were studied by X-ray diffraction in conjunction with Rietveld refinement analysis. Based on the complex chemical bond theory and crystallographic data, some principle chemical bond characteristics such as bond ionicity, lattice energy, bond energy and coefficient of thermal expansion of complex A(0.75)Ti(0.75)Ta(1.5)O(6) ceramics were obtained through quantitative calculation. The calculated results provided useful information to clarify the correlations between chemical bond characteristics and microwave dielectric properties of A(0.75)Ti(0.75)Ta(1.5)O(6) ceramics. The dielectric constant was closely associated with the ionicity of Ta-O bond, and the Q x f values were correlated with the lattice energy of Ta-O bond. The tau(f) values were affected by the bond energy of Ta-O bond and the coefficient of thermal expansion of A-O bond.