Molecular dynamics study on lattice vibration and heat capacity of yttria-stabilized zirconia

Thermodynamic properties were studied by molecular dynamics simulation far the samples of 8, 10, 12 and 14 mol% Y2O3 doped ZrO2. The phonon density of states and the heat capacity were calculated. The calculation showed extra vibrational modes at low frequencies caused by structural defects in the c rystal, and confirmed the excess heat capacity around 25 K which had been p reviously detected by heat capacity measurements. The composition dependenc e of the excess heat capacity showed a maximum at 10 mol%, which coincided with the experimental results. (C) 1999 Elsevier Science B.V. All rights re served.