介电陶瓷/NiZn铁氧体互扩散行为的第一性原理研究  

First-principles Study of Diffusion Behavior between Dielectric Ceramics and NiZn-ferrite

作　　者：张凯[1] 郭子康 刘振涛 毕鹏 ZHANG Kai;GUO Zikang;LIU Zhentao;BI Peng(School of Materials and Chemistry,Southwest University of Science and Technology,Mianyang 621010,Sichuan,China;School of Science,Southwest University of Science and Technology,Mianyang 621010,Sichuan,China)

机构地区：[1]西南科技大学材料与化学学院,四川绵阳621010 [2]西南科技大学数理学院,四川绵阳621010

出　　处：《西南科技大学学报》2023年第4期45-53,共9页Journal of Southwest University of Science and Technology

摘　　要：针对介电陶瓷/NiZn铁氧体异质复合材料的低温共烧陶瓷体系,建立掺杂结构模型,采用基于密度泛函理论的第一性原理计算并结合CI-NEB方法研究阳离子互扩散机制。结果表明:铁氧体中的Ni,Zn,Fe离子主要取代介电陶瓷MgTiO_(3)和CaTiO_(3)体系中的Ti位,迁移势垒1.0~5.5 eV;对于介电陶瓷Mg和Ca倾向于占据NiZnFe_(4)O_(8)中Zn位点,Ti则倾向于取代Fe位,迁移势垒0.6~1.0 eV。对于该材料体系,典型共烧工艺条件下Ca,Mg扩散进入NiZn铁氧体距离400~1000μm。For the low temperature co-fired ceramic system of the dielectric ceramic and NiZn-ferrite,the doping model is established,and the cation mutual diffusion mechanism is studied by using the first-principles calculation based on the DFT and CI-NEB method.The results show that Ni,Zn and Fe in ferrite mainly replace the Ti in the dielectric ceramic MgTiO_(3)and CaTiO_(3),and the migration barrier is1.0-5.5 eV;For dielectric ceramics,Mg and Ca tend to occupy the Zn site in NiZnFe_(4)O_(8),while Ti tends to replace the Fe site,and the migration barrier is 0.6-1.0 eV.For this material system,under typical cofiringprocess conditions,Ca and Mg diffuse into NiZn ferrite at a distance 400-1000μm.

关 键 词：介电陶瓷/铁氧体共烧体系 掺杂 互扩散 第一性原理 

分 类 号：TQ174.1[化学工程—陶瓷工业]