Mechanical stability of Zinc Oxide nanowires under tensile loading: Is Wurzite stable at the nanoscale ?.

G. SOLDANO; F. ZANOTTO; M. M. MARISCAL

RSC Advances

Royal Society of Chemistry

Año: 2015 vol. 5 p. 43563 - 43563

2046-2069

he mechanical response of zinc oxide nanowires under uniaxial tensile loading is investigated by moleculardynamics and supported by density functional calculations. Previous theoretical works predict a stressinducedphase transition which has not been observed experimentally in zinc oxide nanowires up todate. Here, we report an explanation for such a discrepancy. Our simulations reveal brittle failure atroom temperature without phase transformation, in agreement with experiments. Interestingly, we alsofind that if the temperature is raised to 600 K, the phase transition occurs. A detailed reactionmechanism is proposed. For the first time, the associated rate constant has been calculated. Based onthese results we propose an experimental procedure to finally observe the predicted phase transformation