On Incipient Plasticity of InP Crystal: A Molecular Dynamics Study.

With classical molecular dynamics simulations, we demonstrated that doping of the InP crystal with Zn and S atoms reduces the pressure of the B3→B1 phase transformation as well as inhibits the development of a dislocation structure. On this basis, we propose a method for determining the phenomenon that initiates nanoscale plasticity in semiconductors. When applied to the outcomes of nanoindentation experiments, it predicts the dislocation origin of the elastic-plastic transition in InP crystal and the phase transformation origin of GaAs incipient plasticity.