Ab Initio Driven Exploration on the Thermal Properties of Al–Li Alloy

• DOI: 10.1021/acsami.4c01480
• Publication Date: 2024-03-18T08:15:15Z
• Authors: Xiaoya Chang; Yongchao Wu; Qingzhao Chu; Gang Zhang; Dongping Chen

Al–Li alloys are feasible and promising additives in advanced energy propellant systems due to the significantly enhanced heat release increased specific impulse. The thermal properties of directly determine manufacturing, storage safety, ignition delay propellants. In this study, a neural network potential (NNP) is developed investigate behaviors from an atomistic perspective. novel NNP demonstrates excellent predictive ability for energy, atomic force, mechanical behaviors, phonon vibrations, dynamic evolutions. A series NNP-based molecular dynamics simulations performed effect Li doping on alloys. All calculated results consistent with experimental values Al, ensuring their validity predicting interactions. simulation suggest that minor increment content slight change melting point, expansion, radical distribution functions. These three associated lattice characteristics; nonetheless, it causes substantial reduction conductivity, which related physical elements. lower conductivity allows accumulation particle surface, thereby speeding up surface premelt ignition. This provides alternative explanation improved combustion performance findings integrate insights field alloy material science into crucial applications, serving as guide developing manufacturing techniques.