On Incipient Plasticity of InP Crystal: A Molecular Dynamics Study

Abstract

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.

Interatomic Potential for InP

“…The high-pressure phase of InP exhibits metallic properties which contrast the semiconducting nature of the initial B3 phase. The doping of InP crystal affects the pressure of the B3→B1 phase transformation [ 10 , 43 , 44 ]. It was shown that in the InP crystal doped by sulfur, the phase transition occurs in the pressure range from 10.4 to 13.3 GPa [ 41 ].…”