Advanced ceramics with integrated structures and functions: Machine learning prediction and experimental verification

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Improving the thermal conductivities and bending strengths of ceramic substrates is crucial for their applicability as key components of integrated chips. Herein, we report the latest study in which the thermal conductivity and bending strength of aluminum nitride (AlN) ceramics were systematically predicted using high-precision prediction model approached with a machine learning (ML) method based on extreme gradient enhancement method (XGBoost). The ML model was used to rank the effects of the process parameters, and SHapley Additive exPlanations (SHAP) was employed to quantify the contributions of different factors. Sintering additives were found to have the predominant influence on the thermal conductivity and bending strength; particularly, those with cationic radii within 0.085–0.105 nm enhance both properties. By using Pr2O3 as the sintering additive and adopting the preparation conditions recommended by the ML model, we prepared AlN ceramics with thermal conductivity as high as 195.63 W m−1 K−1 and bending strength of 371.60 ± 9.31 MPa, thus satisfying the application requirement of high thermal conductivity. The proposed model is also applicable to alumina and silicon nitride ceramics. This study provides a practicable and once-for-all strategy to realize the entire process from the ML prediction design to the preparation of ceramic materials exhibiting superior thermal conductivity and high strength.