Research Article
Molecular Dynamics Study of Hydrogen in α-Zirconium
Table 5
Calculated activation energies (kcal/mol) of hydrogen in zirconium using EAM and MEAM potentials, in comparison with experimental data.
| | Method | Activation energy (kcal/mol) |
|
Makowitz [9] | Experiments | 1.6 to 6.5 |
Johnston et al. [10] | Experiments | 6.4 | Kearns [7] | Experiments | 10.83 | Sawatzky [8] | Experiments | 3.8 to 6.1 | EAM | Present | 11.302 | Hydrogen in Nickel [16] | Ab-initio-(EAM) | 11.618 |
|
|