| Автор | R Khanna |
| Автор | T R Welberry |
| Автор | R L Withers |
| Дата выпуска | 1993-06-21 |
| dc.description | The authors report Monte Carlo simulation results on cation ordering in a range of fluorite-related phases in various ZrO<sub>2</sub>-LnO<sub>1.5</sub> systems. They restrict their attention to the face-centred cubic array of cations, assuming that the effect of the anion array upon the cation ordering can be simulated via effective cation-cation interactions. The basic interactions of the model include strongly repulsive nearest- (J<sub>1</sub>) and next-nearest-neighbour (J<sub>2</sub>) effective pair interactions and a three-spin interaction (J<sub>3</sub>) term for the nearest neighbours. The ionic size difference between the two cation species is a measure of the strength of the interaction parameter J<sub>2</sub> and is a controlling factor for different kinds of ordering arrangement. While pyrochlore-type ordering is found to be stable for large values of J<sub>2</sub>, the c-type phase is observed for small values of J<sub>2</sub>. Both phases are found to coexist in the intermediate-parameter range. The authors report complete phase diagrams for two sets of interaction parameters computed within the framework of the 3D Ising model. The simulation results are consistent with electron and X-ray diffraction results on these mixed rare-earth oxide systems. |
| Формат | application.pdf |
| Издатель | Institute of Physics Publishing |
| Название | Cation ordering and the stability of fluorite-related phases in ZrO<sub>2</sub>-LnO<sub>1.5</sub> systems: a phase diagram simulation study using Monte Carlo methods |
| Тип | paper |
| DOI | 10.1088/0953-8984/5/25/015 |
| Electronic ISSN | 1361-648X |
| Print ISSN | 0953-8984 |
| Журнал | Journal of Physics: Condensed Matter |
| Том | 5 |
| Первая страница | 4251 |
| Последняя страница | 4262 |
| Аффилиация | R Khanna; Res. Sch. of Chem., Australian Nat. Univ., Canberra, ACT, Australia |
| Аффилиация | T R Welberry; Res. Sch. of Chem., Australian Nat. Univ., Canberra, ACT, Australia |
| Аффилиация | R L Withers; Res. Sch. of Chem., Australian Nat. Univ., Canberra, ACT, Australia |
| Выпуск | 25 |
