Machine learning approaches for permittivity prediction and rational design of microwave dielectric ceramics  

作　　者：Jincheng Qin Zhifu Liu Mingsheng Ma Yongxiang Li 

机构地区：[1]CAS Key Laboratory of Inorganic Functional Materials and Devices,Shanghai Institute of Ceramics,Chinese Academy of Sciences,Shanghai,201899,China [2]Center of Materials Sciences and Optoelectronics Engineering,University of Chinese Academy of Sciences,Beijing,100049,China

出　　处：《Journal of Materiomics》2021年第6期1284-1293,共10页无机材料学学报（英文）

基　　金：The authors would like to acknowledge the supports from the Key-Area Research and Development Program of Guangdong Province(2020B010176001);the National Natural Science Foundation of China(61871369);M.S.Ma acknowledges the Youth Innovation Promotion Association of CAS and Shanghai Rising-Star Program(20QA1410200).

摘　　要：Low permittivity microwave dielectric ceramics(MWDCs)are attracting great interest because of their promising applications in the new era of 5G and IoT.Although theoretical rules and computational methods are of practical use for permittivity prediction,unsatisfactory predictability and universality impede rational design of new high-performance materials.In this work,based on a dataset of 254 single-phase microwave dielectric ceramics(MWDCs),machine learning(ML)methods established a high accuracy model for permittivity prediction and gave insights of quantitative chemistry/structureproperty relationships.We employed five commonly-used algorithms,and introduced 32 intrinsic chemical,structural and thermodynamic features which have correlations with permittivity for modeling.Machine learning results help identify the permittivity decisive factors,including polarizability per unit volume,average bond length,and average cell volume per atom.The feature-property relationships were discussed.The optimal model constructed by support vector regression with radial basis function kernel was validated its superior predictability and generalization by verification dataset.Low permittivity material systems were screened from a dataset of~3300 materials without reported microwave permittivity by high-throughput prediction using optimal model.Several predicted low permittivity ceramics were synthesized,and the experimental results agree well with ML prediction,which confirmed the reliability of the prediction model.

关 键 词：Microwave dielectric ceramics Low permittivity ceramics Permittivity prediction Machine learning Quantitative structure-property RELATIONSHIP 

分 类 号：TQ174.1[化学工程—陶瓷工业]