Molecular Dynamics Simulation of the Deformation of Single Crystal Gallium Arsenide

Three-dimensional molecular dynamics (3D MD) simulation was carried out to investigate the deformation of single crystal gallium arsenide (GaAs) during nanoindentation. Tersoff potential was used to simulate the atomistic interaction under an extremely low load of indentation. The coordination number and atomic displacement were studied and the cross-sectional profiles of the simulated indent were examined. The simulation results revealed that the lattice deformation of GaAs was influenced by polarity, showing distinct patterns on different crystalline planes. Slip band and dislocation were found to be the dominant deformation phenomena.