A B S T R A C T Influence of oxygen vacancies on electromechanical properties of individual BaTiO3 (BTO) nanowires (NWs) is investigated, using molecular dynamics simulations. The simulations were performed for defected 0–4% oxygen vacancy defects) tetragonal NWs with axial directions of [001] and [110]. Results show an increase in spontaneous polarization and piezoelectric constant of the individual NWs due to increasing oxygen vacancy concentration, and a decrease in yield stress and Young's modulus. It seems that in individual BTO NWs the softening effect of the oxygen vacancies overcomes the pinning effect and results in enhancement of piezoelectric constant and spontaneous polarization. Results also show that yield stress and Young's modulus of the NWs with axial direction of [001] are higher than those for NWs with axial direction of [110] while it is reverse for spontaneous polarization and piezoelectric constant.
