Microstructures, Vibrational Characteristics and Thermal Conductivities of Pure Amorphous Alumina via Molecular Dynamics Simulations
Published: 16 September 2025| Version 1 | DOI: 10.17632/s5grtxbzv8.1
Contributors:
Xiaolin Zhou, Menghu Han, Chengyin YangDescription
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.
Files
Categories
Amorphous Material, Molecular Dynamics of Condensed Phases, Aluminum Oxide