Density functional theory of cubic zirconia and 6–15 mol% doped yttria-stabilized zirconia: structural and mechanical properties

Results of ab-initio density-functional theory calculations within the generalized gradient approximation (GGA-PBE) of structural and mechanical properties of cubic zirconia and yttria-stabilized zirconia (YSZ) with yttria (Y 2 " role="presentation"> 2 2 _{2} O 3 ) " role="presentation"> 3 ) 3 ) _{3}) concentrations of 6.67, 10.34, and 14.28 mol% are reported. It is found that the calculated structural and mechanical parameters of all considered structures are highly consistent with the existing experimental data and the other theoretical values. The doping concentration of yttria-stabilized zirconia has critical importance in ionic conductivity and stabilization of high temperature down to room temperature. The lattice parameter and cell volume linearly decrease with increases in doping concentration. Moreover, the effects of doping of yttria-stabilized zirconia on elastic constants are studied. Elastic constants of cubic zirconia and 6-15 mol% doped yttria-stabilized zirconia are calculated using the strain-stress approach and linear response theory.