TABLE 5.
The simulated (H sim ) and measured (H exp, Chung et al. (2018a) and Chung et al. (2018b)) amorphization enthalpy and critical amorphization dose (AD) (Ewing et al., 2004) in selected pyrochlores. The values of enthalpies are in kJ/mol. The Anion Frenkel Pair defect formation energy computed with the force fields (E AFP,1, Minervini et al. (2000)) and DFT simulations (E AFP,2, Li et al. (2015)) are given in eV.
| Compound | H sim | H exp | AD sim (dpa) | AD exp (dpa) | E AFP,1 | E AFP,2 |
|---|---|---|---|---|---|---|
| Dy2Ti2O7 | 364 | 243 ± 6 | 0.6 | 0.25 | 10.0 | 1.0 |
| Dy2Sn2O7 | 282 | 284 ± 6 | 0.3 | - | 6.4 | 1.5 |
| Gd2Zr2O7 | 257 | - | 0.25 | - | 4.8 | -0.6 |