КФУ. Карточка публикации. Direct evaluation of attachment and detachment rate factors of atoms in crystallizing supercooled liquids

КАЗАНСКИЙ
ФЕДЕРАЛЬНЫЙ УНИВЕРСИТЕТ

RUS

- EN
- 中文
- ES

DIRECT EVALUATION OF ATTACHMENT AND DETACHMENT RATE FACTORS OF ATOMS IN CRYSTALLIZING SUPERCOOLED LIQUIDS

Форма представления

Статьи в зарубежных журналах и сборниках

Год публикации

2019

Авторы, сотрудники КФУ

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

Пожалуйста, используйте этот идентификатор, чтобы цитировать или ссылаться на эту карточку

https://repository.kpfu.ru/?p_id=249607

Полная запись метаданных

Поле DC	Значение	Язык
dc.contributor.author	Галимзянов Булат Наилевич	ru_RU
dc.contributor.author	Мокшин Анатолий Васильевич	ru_RU
dc.date.accessioned	2019-01-01T00:00:00Z	ru_RU
dc.date.available	2019-01-01T00:00:00Z	ru_RU
dc.date.issued	2019	ru_RU
dc.identifier.citation	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.	ru_RU
dc.identifier.uri	https://repository.kpfu.ru/?p_id=249607	ru_RU
dc.description.abstract	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	ru_RU
dc.language.iso	ru	ru_RU
dc.subject	crystal nucleation	ru_RU
dc.subject	phase transition	ru_RU
dc.subject	crystal growth	ru_RU
dc.title	Direct evaluation of attachment and detachment rate factors of atoms in crystallizing supercooled liquids	ru_RU
dc.type	Статьи в зарубежных журналах и сборниках	ru_RU