基于人工智能方法的二元离子掺杂钇铁石榴石介电性能筛选

Artificial intelligence-based screening of dielectric properties in binary ionic-doped yttrium iron garnets

  • 摘要: 钇铁石榴石(yttrium iron garnet, YIG)是一类重要的旋磁功能材料,其介电性能对微波、磁光及高频电子器件的应用具有重要影响。然而,多离子掺杂体系存在复杂的组成-结构-性能关系,传统第一性原理计算难以满足大规模组分筛选的效率需求。为此,本研究构建了结合第一性原理计算与人工智能方法的介电性能预测框架。首先,建立单离子掺杂和二元共掺杂YIG体系的相对介电常数数据库,并从电子结构、几何结构及磁学响应三个层面,提取基于第一电离能、电负性、极化率、离子半径、配位数和磁矩的六个物理描述符。随后,采用支持向量回归模型建立描述符与相对介电常数之间的非线性映射关系,并结合十折交叉验证和网格搜索完成参数优化。结果表明,Pb-Ti共掺杂可使YIG体系相对介电常数由约18提升至45以上。构建的支持向量回归(support vector regression, SVR)模型具有较高的预测精度和泛化能力,能够准确表征掺杂组成与介电性能之间的复杂非线性关系,并实现高介电组分的快速筛选。该研究验证了机器学习辅助第一性原理计算在复杂掺杂体系中的有效性,为后续三元及更高维组分空间高介电旋磁材料的高通量设计与发现提供了新思路。

     

    Abstract: Yttrium iron garnet is a critical ferrimagnetic material, with dielectric properties essential for microwave, magneto-optical, and high-frequency electronic applications. However, the complex composition-structure-property relationships in multi-ion doped systems render large-scale screening via first-principles calculations computationally prohibitive. Here, we developed a dielectric property prediction framework integrating density functional theory calculations with machine learning. We established a database of dielectric constants for single-ion and binary co-doped YIG systems and constructed six physically meaningful descriptors: ionization energy, electronegativity, polarizability, ionic radius, coordination number, and magnetic moment. A SVR model was employed to capture the nonlinear relationship between these descriptors and the dielectric constant. Model parameters were optimized using ten-fold cross-validation and grid search. The results indicate that Pb-Ti co-doping significantly enhances the dielectric constant of YIG, increasing it from approximately 18 in pristine YIG to over 45. The developed SVR model facilitates rapid and reliable screening of high-dielectric compositions while reducing computational costs, and can be extended to ternary and higher-dimensional compositional spaces for high-throughput materials design.

     

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