Effects of twin boundaries and pre-existing defects on mechanical properties and deformation mechanisms of yttria-stabilized tetragonal zirconia

Abstract

In annealing of yttria-stabilized tetragonal zirconia (YSTZ), {011}-specific twins and sub-surface defects are often observed, however their effects on the martensitic phase transformation and deformation behavior of YSTZ have never been investigated. In this work, the roles of twin boundaries (TBs) and pre-existing defects in determining the mechanical properties and subsequent deformation mechanisms of YSTZ nanopillars are studied. Using large-scale molecular dynamics simulations, we show that Young’s modulus and strength of YSTZ decrease with the increase of TB density, but the ductility of YSTZ pillars increases. Phase transformation behavior is found to be correlated to TB density. The sensitivity of mechanical responses of twinned structures to pre-existing defects is also studied. A competitive mechanism between TB-induced phase transformation and void-induced phase transformation is observed. When the diameter of a pre-existing void is smaller than a critical value, only TB-induced phase transformation occurs, which leads to void-insensitive mechanical properties.