| Автор | Miguel A Zendejas |
| Автор | John O Thomas |
| Дата выпуска | 1993-03-01 |
| dc.description | Results of a molecular dynamics simulation (MDS) of a Mg<sup>2+</sup> stabilized form of the well known solid electrolyte Na<sup>+</sup> beta-alumina (idealized formula: Na<sub>1+x</sub>Al<sub>11-x</sub>Mg<sub>x</sub>O<sub>17</sub> for x = 0.22) are presented. The simulated crystal is stable over a wide temperature range, while still exhibiting a high degree of mobility for the mobile Na<sup>+</sup> ion species. Analysis of Na<sup>+</sup> trajectories is able to identify the conduction mode prevalent at a given temperature. This changes dramatically as the temperature increases; going from an almost conventional hopping motion at low T to highly correlated motion at high T, where a number of ions move over large distances. Remarkably, the transition is found to coincide with a region of reduced overall mobility, with the diffusion constant passing through a local minimum. The mechanisms underlying such phenomena are exposed, and comparisons made with our earlier MDS study of the normal form of Na<sup>+</sup> beta-alumina, where the charge compensation is achieved through the introduction of an extra oxygen into the conduction plane (the Roth defect). It is shown that significantly different levels of diffusivity can result from different compensation mechanisms. |
| Формат | application.pdf |
| Издатель | Institute of Physics Publishing |
| Название | Conduction mechanisms in solid electrolytes: Mg<sup>2+</sup> stabilized Na<sup>+</sup> beta-alumina |
| Тип | paper |
| DOI | 10.1088/0031-8949/47/3/014 |
| Electronic ISSN | 1402-4896 |
| Print ISSN | 0031-8949 |
| Журнал | Physica Scripta |
| Том | 47 |
| Первая страница | 440 |
| Последняя страница | 450 |
| Аффилиация | Miguel A Zendejas; Institute of Chemistry, University of Uppsala, Box 531, S-751 21 Uppsala, Sweden |
| Аффилиация | John O Thomas; Institute of Chemistry, University of Uppsala, Box 531, S-751 21 Uppsala, Sweden |
| Выпуск | 3 |
