Understanding Specimen- and Grain-Size Effects on Nanoscale Plastic Deformation Mechanisms and Mechanical Properties of Polycrystalline Yttria-Stabilized Tetragonal Zirconia Nanopillars

Abstract: Specimen- and grain-size effects on nanoscale plastic deformation mechanisms and mechanical properties of polycrystalline yttria-stabilized tetragonal zirconia (YSTZ) nanopillars are studied by molecular dynamics simulations. Through uniaxial compression of YSTZ columnar nanopillars, intergranular and transgranular deformation mechanisms are investigated. Cooperative intergranular deformations including grain boundary sliding and migration, grain rotation, and amorphous phase formation at grain boundaries are revealed. Results also reveal formation of partial dislocations, which act as splitters of large grains and play a significant role in facilitating the rotation of grains, and consequently promote amorphous-to-crystalline phase transition in-between neighboring grains. An increase in free surface-to-volume ratio is found to be responsible for specimen size-induced softening phenomenon, where a decrease in Young modulus and strength is observed when the specimen width decreases from 30 nm to 10 nm. Also, a decrease in Young modulus and strength is revealed with the decrease of average grain size from 15 nm to 5 nm. Grain boundary density is identified to be responsible for the observed grain size-induced softening behavior in polycrystalline YSTZ nanopillars. A transition in dominant deformation mechanism is observed from amorphous phase formation at grain boundaries to a competition between intergranular grain boundary sliding and transgranular phase transformation. Furthermore, an inverse Hall-Petch relationship is revealed describing the correlation between grain size and strength for polycrystalline YSTZ nanopillars with grain sizes below 15 nm.