Вид документа : Статья из журнала Шифр издания : 53/E 93 Автор(ы) : Ionov G. V., Dremov V. V., Karavaev A. V., Protsenko S.P., Baidakov V. G., Tipeev A. O. Заглавие : Evaluation of metastable region boundaries for liquid and solid states in MD simulations [Электронный ресурс] Место публикации : Journal of Physics : Condensed Matter. - 2014. - Vol.500, №17. - С. Article number 172004 Систем. требования: http://www.scopus.com/record/display.url?eid=2-s2.0-84902335896&origin=resultslist&sort=plf-f&src=s&st1=Baidakov&st2 Примечания : Bibliogr. : (6 ref) . - 26.08.2014 ББК : 53 Предметные рубрики: ФИЗИКА Ключевые слова (''Своб.индексиров.''): diffusion--dynamic loads--liquids Аннотация: An automatic method based on MD simulations was developed for detecting and tracing the boundaries of metastable states of superheated crystal and supercooled liquid. The main criterion of the detection of early nucleation of new phase is the self-diffusion coefficient temperature dependence. The scanning for nucleation events is performed at continuous temperature change. The set of independent nucleation events at a given pressure allows evaluation of temperature dependence of specific nucleation frequency. The collection of a large number of these calculations allows accurate approximation of pressure and temperature dependence of the specific nucleation frequency in both directions between phases. This dependence allows estimating the behavior of the free energy in the region between superheating and supercooling curves. In addition, dependence of nucleation frequency on pressure and temperature provides an opportunity to integrate the probability of nucleation under dynamic loading and subsequent release and thus to determine the likelihood of the crystallization and melting. The technique was applied to tin. MD simulation was carried out with the help of the EAM interatomic potential, well reproducing the properties of BCC phase. Доп.точки доступа: Ionov, G. V.; Dremov, V. V.; Karavaev, A. V.; Protsenko, S.P.; Проценко Сергей Павлович; Baidakov, V. G.; Байдаков Владимир Георгиевич; Tipeev, A. O.