Казанский (Приволжский) федеральный университет, КФУ
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DIRECT EVALUATION OF ATTACHMENT AND DETACHMENT RATE FACTORS OF ATOMS IN CRYSTALLIZING SUPERCOOLED LIQUIDS
Форма представленияСтатьи в зарубежных журналах и сборниках
Год публикации2019
  • Галимзянов Булат Наилевич, автор
  • Мокшин Анатолий Васильевич, автор
  • Библиографическое описание на языке оригинала Yarullin D.T, Galimzyanov B.N, Mokshin A.V., Direct evaluation of attachment and detachment rate factors of atoms in crystallizing supercooled liquids // The Journal of Chemical Physics. - 2020. - Vol.152, Is.22. - P.224501.
    Аннотация Kinetic rate factors of crystallization have a direct effect on formation and growth of an ordered solid phase in supercooled liquids and glasses. Using the crystallizing Lennard-Jones liquid as an example, in the present work, we perform a direct quantitative estimation of values of the key crystallization kinetic rate factors?the rate g+ of particle attachments to a crystalline nucleus and the rate g− of particle detachments from a nucleus. We propose a numerical approach, according to which a statistical treatment of the results of molecular dynamics simulations was performed without using any model functions and/or fitting parameters. This approach allows one to accurately estimate the critical nucleus size nc. We find that for the growing nuclei, whose sizes are larger than the critical size nc, the dependence of these kinetic rate factors on the nucleus size n follows a power law. In the case of the subnucleation regime, when the nuclei are smaller than nc, the n-dependence of th
    Ключевые слова crystal nucleation, phase transition, crystal growth
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