npj Computational Materials ( IF 9.4 ) Pub Date : 2023-07-28 , DOI: 10.1038/s41524-023-01093-6 Jincheng Qin , Zhifu Liu , Mingsheng Ma , Yongxiang Li
Permittivity at microwave frequencies determines the practical applications of microwave dielectric ceramics. The accuracy and universality of the permittivity prediction by Clausius–Mossotti equation depends on the dielectric polarizability (αD) database. The most influential αD database put forward by Shannon is facing three challenges in the 5 G era: (1) Few data, (2) Simplistic relation and (3) Low frequency (kHz–MHz) oriented. Here, we optimized and extended the Shannon’s database for microwave frequencies by the four-stage multiple linear regression and support vector machine model. In comparison with the conventional database, the optimized and extended databases achieved higher accuracy and expanded the amount of data from 60 to more than 900. Besides, we analyzed the relationships between αD and ion characteristics, including ionic radius (IR), atomic number (N), valence state (V) and coordination number (CN). We found that the positive cubic law of “αD ~ IR3” discussed in Shannon’s work was valid for the IR changed by the N, but invalid for the change caused by the CN.
中文翻译:
使用机器学习方法优化和扩展微波频率的离子介电极化率数据库
微波频率下的介电常数决定了微波介电陶瓷的实际应用。Clausius-Mossotti 方程预测介电常数的准确性和普适性取决于介电极化率 (α D ) 数据库。最有影响力的αDShannon提出的数据库在5G时代面临三大挑战:(1)数据少,(2)关系简单化,(3)面向低频(kHz-MHz)。在这里,我们通过四阶段多元线性回归和支持向量机模型优化和扩展了微波频率香农数据库。与传统数据库相比,优化扩展后的数据库精度更高,数据量从60个扩展到900多个。此外,我们还分析了αD与离子特征之间的关系,包括离子半径(IR)、原子序数等。 (N)、价态(V)和配位数(CN)。我们发现“α D ~ IR 3 ”的正三次定律Shannon 的工作中讨论的对于 N 改变的 IR 有效,但对于 CN 引起的改变无效。