| Автор | T Karakasidis |
| Автор | P J D Lindan |
| Дата выпуска | 1994-04-11 |
| dc.description | We report a revision of the rigid-ion potential for UO<sub>2</sub> introduced by Sindzingre and Gillan (see ibid., vol. 21, p. 4017, 1988). In its original form, the potential is unstable at the reported lattice parameter. We have re-fitted the potential to remove this problem, whilst keeping as close as possible to the original parametrization. The calculated static quantities are little changed, but there is a small increase in the O Frenkel pair formation energy. In dynamics both the superionic transition temperature and the rate of O diffusion in the superionic state are altered, but there is no effect on the calculated thermal conductivity. The conclusions of previous work with the original potential are not affected by the changes we propose. |
| Формат | application.pdf |
| Издатель | Institute of Physics Publishing |
| Название | A comment on a rigid-ion potential for UO<sub>2</sub> |
| Тип | paper |
| DOI | 10.1088/0953-8984/6/15/019 |
| Electronic ISSN | 1361-648X |
| Print ISSN | 0953-8984 |
| Журнал | Journal of Physics: Condensed Matter |
| Том | 6 |
| Первая страница | 2965 |
| Последняя страница | 2969 |
| Аффилиация | T Karakasidis; Lab. des Solides Irradies, Ecole Polytech., Palaiseau, France |
| Аффилиация | P J D Lindan; Lab. des Solides Irradies, Ecole Polytech., Palaiseau, France |
| Выпуск | 15 |
