Atomistic simulation and interatomic potential comparison in α-Al₂O₃: lattice, surface and extended-defects properties

Abstract Aluminum oxide ( α -Al 2 O 3 ) is known as one of the major ceramic and currently used for its advanced mechanical properties. Nowadays, it requires a more in-depth description at small-scales especially applications in fields nanocrystalline fabrication nanomechanics. In this study, we investigate transferability several types interatomic potentials including rigid ion, 2/3-body many-body variable charge models. particular, special attention paid to material properties that are most relevant nanomechanical such lattice properties, surface stacking fault energies well dislocation modeling. Simulation outcomes compared reliable DFT simulations up-to-date experiments available from literature.