Table 1 Results of ab initio MD computations for ZrO2 and HfO2 on 270 atoms.
T, °C | CPU, Hours | MD length, ps | Volume, Å3/atom | Energy, eV/atom | HSE P correction, kBar | HSE E correction, eV/atom | a, Å | Density, g·cm−3 | |
|---|---|---|---|---|---|---|---|---|---|
Cubic ZrO2 | 2327 | 10600 | 15 | 12.32 (2) | −8.829 (5) | −52.02 | −1.97 | 5.288 (2) | 5.54 (1) |
2527 | 26000 | 34 | 12.43 (2) | −8.761 (4) | −51.19 | −1.97 | 5.303 (2) | 5.49 (1) | |
2627 | 26500 | 34 | 12.50 (2) | −8.720 (4) | −50.83 | −1.97 | 5.313 (2) | 5.46 (1) | |
2727 | 11200 | 14 | 12.54 (2) | −8.687 (4) | −51.08 | −1.96 | 5.320 (2) | 5.44 (1) | |
Liquid ZrO2 | 2827 | 29300 | 31 | 14.03 (5) | −8.490 (4) | −44.45 | −1.93 | 4.86 (2) | |
2927 | 29300 | 31 | 14.16 (4) | −8.456 (4) | −43.91 | −1.92 | 4.82 (1) | ||
3127 | 29600 | 28 | 14.39 (4) | −8.383 (4) | −43.45 | −1.92 | 4.74 (1) | ||
Cubic HfO2 | 2527 | 19200 | 62 | 11.96 (1) | −9.346 (4) | −59.05 | −1.98 | 5.235 (2) | 9.74 (1) |
2627 | 19200 | 59 | 12.00 (1) | −9.306 (4) | −59.34 | −1.98 | 5.242 (2) | 9.71 (1) | |
2727 | 7800 | 23 | 12.08 (2) | −9.264 (6) | −58.84 | −1.98 | 5.253 (2) | 9.65 (1) | |
Liquid HfO2 | 2827 | 21500 | 56 | 13.35 (5) | −9.068 (4) | −51.89 | −1.95 | 8.73 (3) | |
2927 | 21800 | 56 | 13.40 (5) | −9.038 (4) | −51.46 | −1.94 | 8.69 (3) | ||
3127 | 22800 | 55 | 13.66 (4) | −8.963 (7) | −51.36 | −1.94 | 8.53 (2) |
