Modelling the Elastic Constants of Cubic Zirconia Using Molecular Dynamics Simulations

Analysis of structural and mechanical properties of cubic zirconia was conducted using a simulation code (GULP) that is based on the concept of energy minimization. Some mechanical properties of zirconia were computed such as elastic constant tensors, shear modulus, bulk modulus, Young's modulus and others along the lattice planes. The stiffness constants obtained (C-11, C-22 and C-33) were equal, implying that zirconia is flexible in all directions of the lattice plane. The predicted bulk modulus was 285 GPa with the shear modulus ranging between 78 and 105 GPa. The Young's' modulus of 577 GPa indicates higher ductile behavior as confirmed by the compressibility of 0.0035. The Poisson's ratio with values ranging from 0.16 to 0.31 may indicate high anisotropy. Other acoustic features related to mechanical properties of zirconia such as velocity wave ratio, stress matrix dielectric constants and others were also analyzed. All estimations obtained show good agreement to recent measured properties of zirconia.