Вид документа : Статья из журнала Шифр издания : Автор(ы) : Hemmati M., Wilson M., Madden P. A. Заглавие : Structure of liquid Al2O3 from a Computer Simulation Model Место публикации : The Journal of Physical Chemistry B. - 1999. - V. 103, N 20. - С. 4023-4028. - ISSN 1089-5647. - ISSN 1089-5647 Примечания : Bibliogr.: 29 ref. ББК : 54 Предметные рубрики: ХИМИЧЕСКИЕ НАУКИ Ключевые слова (''Своб.индексиров.''): al2o3--al--алюминий--оксид алюминия--оксиды жидкие--жидкие оксиды--моделирование компьютерное--структура оксидов--компьютерное моделирование--химия Аннотация: The combination of new containerless sample and high intensity synchrotron source technologies has enabled the X-ray diffraction pattern from a molten oxide (Al2O3) to be determined for the first time. Here we show that the liquid-state diffraction pattern, predicted from a computer simulation with a potential derived from the ground-state crystal structure, agrees very well with the experimental data. Analysis of the local structure in the simulated melt shows that the Al(3+) ions are not predominantly tetrahedrally coordinated, as surmised in the experimental study. Rather, six-, five- and four- coordinate Al(3+) ions are found. Furthermore, evidence is presented for a tendency of the different coordinate species to spatially separate, and it is suggested that Al2O3 is close to a liquid-liquid phase separation of the type recently discussed by Angell and co-workers Доп.точки доступа: Wilson, M.; Madden, P. A.