KFU. Card publication. Direct evaluation of attachment and detachment rate factors of atoms in crystallizing supercooled liquids

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

Form of presentation

Articles in international journals and collections

Year of publication

2020

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Authors, employees of KFU

Galimzyanov Bulat Nailevich, author

Mokshin Anatoliy Vasilevich, author

Yarullin Dinar Timurovich, author

Bibliographic description in the original language

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.

Annotation

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 the quantity g+ is strongly determined by the inherent microscopic properties of a system, and this dependence cannot be described in the framework of any universal law (for example, a power law). It has been established that the dependence of the growth rate of a crystalline nucleus on its size goes into the stationary regime at the size n > 3nc particles.

Keywords

crystal nucleation, phase transition, crystal growth

The name of the journal

The Journal of Chemical Physics

URL

https://www.scopus.com/inward/record.uri?eid=2-s2.0-85086624149&doi=10.1063%2f5.0007378&partnerID=40&md5=a5d999eff5142c967c876574166b5a6e

Please use this ID to quote from or refer to the card

https://repository.kpfu.ru/eng/?p_id=234437&p_lang=2

Full metadata record

Field DC	Value	Language
dc.contributor.author	Galimzyanov Bulat Nailevich	ru_RU
dc.contributor.author	Mokshin Anatoliy Vasilevich	ru_RU
dc.contributor.author	Yarullin Dinar Timurovich	ru_RU
dc.date.accessioned	2020-01-01T00:00:00Z	ru_RU
dc.date.available	2020-01-01T00:00:00Z	ru_RU
dc.date.issued	2020	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/eng/?p_id=234437&p_lang=2	ru_RU
dc.description.abstract	The Journal of Chemical Physics	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 the quantity g+ is strongly determined by the inherent microscopic properties of a system, and this dependence cannot be described in the framework of any universal law (for example, a power law). It has been established that the dependence of the growth rate of a crystalline nucleus on its size goes into the stationary regime at the size n > 3nc particles.	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	Articles in international journals and collections	ru_RU