TABLE 3.
The T O−D in K computed with different methods: modeling disordered phase by defect fluorite (PY-DF), weberite (PY-WB) and defect fluorite/weberite mixture by the two state model of Finkeldei et al. (2017) (PY-WB/DF), and measured for selected pyrochlore compounds. In parentheses we provide the estimated configurational entropy of disordered phase in J/K/mol.
Compound | Nd2Zr2O7 | Gd2Hf2O7 |
---|---|---|
PY-DF | 2,310 (48.1) | 2,252 (48.1) |
PY-WB | 3,452 (11.5) | 2039 (11.5) |
PY-WB/DF | 2,405 (38.1) | 2,327 (26.3) |
exp | 2,573 | 2,723 |