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Probing C84-embedded Si Substrate Using Scanning Probe Microscopy and Molecular Dynamics

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Accelerated First-Principles Calculations Based on Machine Learning for Interfacial Modification Element Screening of

Xiaoshuang Du¹, Nan Qu¹, Xuexi Zhang^1,2

¹School of Materials Science and Engineering, Harbin Institute of Technology, Harbin 150001, China.

Materials (Basel, Switzerland)

|March 28, 2024

Summary

Adding specific elements like Boron (B) and Copper (Cu) to Silicon Carbide (SiC) particle reinforced Aluminum (Al) composites can prevent detrimental interfacial reactions and improve material strength. This research uses machine learning to predict these beneficial alloying elements.

Keywords:

SiCp/Al matrix composites first principle interface modification element machine learning

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Area of Science:

Materials Science
Computational Materials Science
Nanotechnology

Background:

Silicon Carbide (SiCp)/Aluminum (Al) composites are valuable for aerospace and instrumentation due to their lightweight and high strength.
High-temperature interfacial reactions between SiC and Al degrade composite properties.

Purpose of the Study:

To investigate the effect of alloying elements on the interfacial properties of SiCp/Al composites.
To develop a machine learning model for accelerated computation of interface energies.

Main Methods:

First-principle calculations were used to compute interface segregation and binding energies.
Feature engineering was applied to refine machine learning descriptors.
Six machine learning models (RBF, SVM, BPNN, ENS, ANN, RF) were trained, with ANN selected based on R² and MSE.
Machine learning-accelerated computation was performed for 89 elements.

Main Results:

Elements such as B, Si, Fe, Co, Ni, Cu, Zn, Ga, and Ge were identified as dual-functionality elements.
These elements inhibit interfacial reactions and enhance interfacial binding.
Atomic-scale mechanisms for interfacial modulation by these elements were elucidated.

Conclusions:

The study provides a theoretical basis for designing SiCp/Al composite compositions.
Optimizing alloying elements can significantly improve the high-temperature performance and stability of SiCp/Al composites.