TABLE 3.
Superionic transition temperatures T S for the different potentials, compared to experimental references. Superionic transition temperatures were calculated from C P(T) curves, except for those marked.
| Compound | Potential | T S/K | T m/K | T M/K | |
|---|---|---|---|---|---|
| This work | Ref | Ref | This work | ||
| BaF2 | Catlow and Norgett (1973) | 1,550 | 1,135 b (1) | 1,350 b (1) | 2,290 |
| Cazorla et al. (2018) | 1,200 a | 1,275(2) | 1,628(2) | 1,630 | |
| Sayle et al. (2003) | 1,200 a | 1,300(3) | 1,555(3) | 1,600 | |
| CaF2 | Bingham et al. (1989) | 1,300 a | - | 1,660 b (1) | 1,910 |
| Catlow and Norgett (1973) | 1,650 | 1,400 b (1) | 2,670 | ||
| Evangelakis and Pontikis (1989) | 1,400 | 1,430(5) | 1,696(2) | 2,430 | |
| Sayle et al. (2003) | 1,300 a | 1,633(4) | 1980 | ||
| Li2O | Asahi et al. (2014) | 1,275 | 1,350(6) | 1,703(7) | 1,910 |
| Oda et al. (2007) | 1,300 | 1,950 | |||
| Pedone et al. (2006) | 1,050 | 1,650 | |||
| β-PbF2 | Catlow et al. (1978) | 1,400 a | 711(8) | 1,128(2) | 1,950 |
| SrCl2 | Bendall and Catlow (1980) | 1,200 a | 1,001(5) | 1,148(2) | 1,510 |
| Gillan and Dixon (1980) | 920 a | 1,146(4) | 1,290 | ||
| SrF2 | Bingham et al. (1989) | 1,200 a | 1,150 b (1) | 1,430 b (1) | 1,810 |
| Catlow and Norgett (1973) | 1,630 | 1,370(3) | 1,746(2) | 2,530 | |
| Cazorla et al. (2018) | 1,500 a | 1,400(2) | 1,723(4) | 2,080 | |
| UO2 | Cooper et al. (2014b) | 2,550 | 2,670(9) | 3,126(10) | 3,440 |
| Morelon et al. (2003) | 2,600 a | 4,100 | |||
which were estimated from D(T) curves. The reference values are from experiments, except for those marked.
which come from DFT calculations. The T M temperatures are the mechanical melting points from our simulations. Whilst they are not directly comparable, we also provide experimental melting points T m for context. Experimental references are: (1) Cazorla et al. (2018); (2) Lidiard (1980); (3) Thomas (1976); (4) Catlow et al. (1978); (5) Dworkin and Bredig (1968); (6) Hull et al. (1988); (7) Kurasawa (1982); (8) Dickens et al. (1982); (9) Hiernaut et al. (1993); (10) Böhler et al. (2014).