Reactive molecular dynamic simulations of carbon-coated aluminum nanoparticle for ignition and indentation behaviors of its capsule-like structure: an evaluation on crystal and thermal dynamics

HB Liu and AJ Li and ZH Chen and Y Liu and WJ Ma, JOURNAL OF NANOPARTICLE RESEARCH, 27, 306 (2025).

DOI: 10.1007/s11051-025-06505-w

Carbon coated aluminum nanoparticle (CANP) has been developed to form a novel energetic metal-nonmetal combining fuel with self-consumed and passivated surface. In order to uncover the transient evolution and thermal parameters of CANP, molecular dynamics (MD) simulations were applied with ReaxFF potentials. Those obtained results show that the ignition of the CANP model begins at 720 K, combining with the breaks of the carbon coating layer. Meanwhile, the local temperature at this point has already exceeded 2300 K. When CANP starts to burn completely, the carbon layer is completely disassembled, and the aluminum core is fully exposed to the O2 molecules. Radial distribution function (RDF) reflects the transformation from order to disorder, and it has proved the formation of Al2O3 with thermodynamic stability and residual carbon. Next, indentation of CANP forms a distinct carbon-aluminum atomic mixed zone at the interface between the coating layer and the aluminum core, which indicates the stress diffused into the interior during the indentation simulation process. A buffer layer for the composite nanoparticle is provided by the coating layer with 50% aluminum when it is under pressure. This phenomenon prevents the failure of the coating layer and the abrupt change at the interface.

Return to Publications page