Minimizing Redundancy and Data Requirements of Machine Learning Potential: A Case Study in Interface Combustion

The machine learning potential has emerged as a promising approach for addressing the accuracy-versus-efficiency dilemma in molecular modeling. Efficiently exploring chemical spaces with high accuracy presents a significant challenge, particularly for the interface reaction system. This study introduces a workflow aimed at achieving this goal by incorporating the classical SOAP descriptor and practical PCA strategy to minimize redundancy and data requirements, while successfully capturing the features of complex potential energy surfaces. Specifically, the study focuses on interface combustion behaviors within promising alloy-based solid propellants. A neural network potential model tailored for modeling AlLi–AP interface reactions under varying conditions is constructed, showcasing excellent predictive capabilities in energy prediction, force estimation, and bond energies. A series of large-scale MD simulations reveal that Li doping significantly influences the initial combustion stage, enhancing reactivity and reducing thermal conductivity. Mass transfer analysis also highlights the considerably higher diffusion coefficient of Li compared to Al, with the former being three times greater. Consequently, the overall combustion process is accelerated by approximately 10%. These breakthroughs pave the way for virtual screening and the rational design of advanced propellant formulations and microstructures incorporating alloy-formula propellants.