Microstructures, Vibrational Characteristics and Thermal Conductivities of Pure Amorphous Alumina via Molecular Dynamics Simulations

Molecular dynamics simulations, utilizing an empirically optimized Born-Mayer-Huggins potential, were employed to investigate the microstructures, vibrational characteristics and thermal conductivities of pure amorphous alumina. The evolution of these properties was examined over a temperature range from 500 K to 2000 K, with measurements taken at 500 K intervals. Additionally, three distinct densities were compared at each temperature, including 2.81 g/cm³, 3.17 g/cm³, and relaxed configurations under near-zero pressure.
The data supporting the findings of this study are included in the article. The raw data generated during the simulation process is provided here.