Addressing the exceptional properties of aluminium alloy composites reinforced with graphene, this study presents an interpretable machine learning approach to aid in the rapid and efficient design of such materials. Initially, data on these composites were gathered and optimised in order to create a dataset of composition/process-property. Several machine learning algorithms were used to train various models. The SHAP method was used to interpret and select the best performing model, which happened to be the CatBoost model. The model achieved accurate predictions of hardness and tensile strength, with coefficients of determination of 0.9597 and 0.9882, respectively, and average relative errors of 6.02% and 5.01%, respectively. The results obtained from the SHAP method unveiled the correlation between the composition, process and properties of aluminium alloy composites reinforced with graphene. By comparing the predicted and experimental data in this study, all machine learning models exhibited prediction errors within 10%, confirming their ability to generalise. This study offers valuable insights and support for designing high-performance aluminium matrix composites reinforced with graphene and showcases the implementation of machine learning in materials science.

The formation of surface austenite leads to microstructural changes, causing grinding hardening. However, the effect of grinding mechanical stresses on surface austenitization remains unclear. Additionally, the mechanical properties of the metamorphic layer are crucial for studying grinding hardening. Therefore, in this study, the evolution of the microstructure and corresponding mechanical properties of the grinding surface in 8Cr4Mo4V steel was analyzed. The microstructure of the metamorphic layer was characterized using scanning electron microscopy (SEM) and transmission electron microscopy (TEM). Physical simulation was employed to analyze the effect of mechanical compressive stress on the austenite transformation start temperature (Ac1). Dimensionless analysis, based on nanoindentation results, was conducted to study the mechanical properties of the metamorphic layer. The metamorphic layer in 8Cr4Mo4V steel consists of martensite, retained austenite, and undissolved carbides. The unresolved carbides are distributed within the cryptocrystalline martensite. Increasing the grinding depth and workpiece feed speed results in higher mechanical stress and temperature, which leads to a reduction in Ac1 and a higher content of austenite. The yield strength of the metamorphic layer is 2427 MPa, which is 427 MPa higher than that of the matrix, indicating obvious grinding hardening.

SiCp/Al composites offer the advantages of lightweight construction, high strength, and corrosion resistance, rendering them extensively applicable across various domains such as aerospace and precision instrumentation. Nonetheless, the interfacial reaction between SiC and Al under high temperatures leads to degradation in material properties. In this study, the interface segregation energy and interface binding energy subsequent to the inclusion of alloying elements were computed through a first-principle methodology, serving as a dataset for machine learning. Feature descriptors for machine learning undergo refinement via feature engineering. Leveraging the theory of machine-learning-accelerated first-principle computation, six machine learning models—RBF, SVM, BPNN, ENS, ANN, and RF—were developed to train the dataset, with the ANN model selected based on R² and MSE metrics. Through this model, the accelerated computation of interface segregation energy and interface binding energy was achieved for 89 elements. The results indicate that elements including B, Si, Fe, Co, Ni, Cu, Zn, Ga, and Ge exhibit dual functionality, inhibiting interfacial reactions while bolstering interfacial binding. Furthermore, the atomic-scale mechanism elucidates the interfacial modulation of these elements. This investigation furnishes a theoretical framework for the compositional design of SiCp/Al composites.

In this research, the adsorption performance of individual atoms on the surface of monolayer graphene surface was systematically investigated using machine learning methods to accelerate density functional theory. The adsorption behaviors of over thirty different atoms on the graphene surface were computationally analyzed. The adsorption energy and distance were extracted as the research targets, and the basic information of atoms (such as atomic radius, ionic radius, etc.) were used as the feature values to establish the dataset. Through feature engineering selection, the corresponding input feature values for the input-output relationship were determined. By comparing different models on the dataset using five-fold cross-validation, the mathematical model that best fits the dataset was identified. The optimal model was further fine-tuned by adjusting of the best mathematical ML model. Subsequently, we verified the accuracy of the established machine learning model. Finally, the precision of the machine learning model forecasts was verified by the method of comparing and contrasting machine learning results with density functional theory. The results suggest that elements such as Zr, Ti, Sc, and Si possess some potential in controlling the interfacial reaction of graphene/aluminum composites. By using machine learning to accelerate first-principles calculations, we have further expanded our choice of research methods and accelerated the pace of studying element–graphene interactions.