Nanoindentation and deformation behaviors of α-Al2O3: A molecular dynamic study

Studying the nanoindentation behavior of materials at the atomic level is crucial for advancing technologies involving energetic atom bombardment, ion implantation, and nanomechanical testing. Using molecular dynamics simulations with two typical rigid ion interatomic potentials (fixed charges), we showed that the mechanical responses and dislocation nucleation of alumina (alpha-Al2O3) are highly temperature- and orientation-dependent. The complex behavior in dislocation dynamics has been rationalized by computing the distribution of stacking fault energy. It is further found that SHIK potential provides better accuracy in describing dislocation dynamics at a much lower computational cost.