Total energy calculations for ZrO2

✍ Scribed by H.J.F. Jansen; J.A. Gardner

• Publisher: Elsevier Science
• Year: 1988
• Weight: 718 KB
• Volume: 150
• Category: Article
• ISSN: 0378-4363
• DOI: 10.1016/0378-4363(88)90098-8

✦ Synopsis

Total energy calculations are presented for zirconia in its tetragonal and cubic structure. The results show that the phase transition from tetragonal to cubic is driven by the thermal motion of the oxygen atoms. The theoretical value of the cohesive energy is in good agreement with experiment. The electric field gradients are in agreement with the experimental values obtained from Perturbed Angular Correlation measurements. This indicates that the lattice distortion around the probe tantalum nucleus is small.