TABLE 4.
Formation enthalpies for X Frenkel pairs in the fluorite structures (H f). Experimental references are: (1) Lorger et al. (2019); (2) Bollmann (1980); (3) Lidiard (1974); (4) Farley et al. (1991); (5) Chadwick et al. (1988); (6) Samara (1979); (7) Boyce et al. (1977); (8) Bollmann et al. (1970); (9) Matzke (1987).
| Compound | Potential | H f/eV | |
|---|---|---|---|
| This work | Exp | ||
| BaF2 | Catlow and Norgett (1973) | 3.67 | 1.6(1), 1.81(2), 1.9(3) |
| Cazorla et al. (2018) | 2.07 | ||
| Sayle et al. (2003) | 2.01 | ||
| CaF2 | Bingham et al. (1989) | 2.58 | 2.2–2.8(3), 2.43(2) |
| Catlow and Norgett (1973) | 2.99 | ||
| Evangelakis and Pontikis (1989) | 1.69 | ||
| Sayle et al. (2003) | 1.26 | ||
| Li2O | Asahi et al. (2014) | 2.98 | 1.8(1), 2.1(4), 2.53(5) |
| Oda et al. (2007) | 2.30 | ||
| Pedone et al. (2006) | 1.17 | ||
| β-PbF2 | Catlow and Norgett (1973) | 2.93 | 0.89(6), 1.06(7) |
| SrCl2 | Bendall and Catlow (1980) | 2.64 | 1.6–1.8(3), 1.26–5.0(2) |
| Gillan and Dixon (1980) | 1.64 | ||
| SrF2 | Bingham et al. (1989) | 2.37 | 1.74(8), 2.05(2), 1.7–2.3(3) |
| Catlow and Norgett (1973) | 3.65 | ||
| Cazorla et al. (2018) | 3.87 | ||
| UO2 | Cooper et al. (2014b) | 8.58 | 2.6–4.2(2), 5.6(9) |
| Morelon et al. (2003) | 4.18 | ||