Atomistic-informed kinetic phase-field modeling of non-equilibrium crystal growth during rapid solidification
Электронный научный архив УРФУ
Информация об архиве | Просмотр оригинала| Поле | Значение | |
| Заглавие |
Atomistic-informed kinetic phase-field modeling of non-equilibrium crystal growth during rapid solidification
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| Автор |
Kavousi, S.
Ankudinov, V. Galenko, P. K. Asle, Zaeem, M. |
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| Тематика |
KINETIC PHASE-FIELD
MOLECULAR DYNAMICS NON-EQUILIBRIUM CRYSTAL GROWTH RAPID SOLIDIFICATION CONTROL NONLINEARITIES CRYSTAL GROWTH FORECASTING GROWTH KINETICS KINETICS PHASE INTERFACES RAPID SOLIDIFICATION UNDERCOOLING ATOMISTICS INTERFACE WIDTHS INTERFACIAL PROPERTY KINETIC PHASE KINETIC PHASE-FIELD NON EQUILIBRIUM NON-EQUILIBRIUM CRYSTAL GROWTH PHASE FIELD MODELS PHASE FIELDS SOLID-LIQUID INTERFACES MOLECULAR DYNAMICS |
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| Описание |
A novel method based on molecular dynamics (MD) is developed to make the kinetic phase-field (PF) model quantitative in predicting non-equilibrium crystal growth during rapid solidification. MD-calculated variations of the diffuse solid-liquid (SL) interface width versus interface velocity are used to parameterize the kinetic PF model. Two approaches are adopted to study temperature independent and temperature dependent interfacial properties on the accuracy of predictions. MD simulations of slow and rapid solidification regimes for an fcc metal (Ni) show that the SL interface width decreases by increasing the solidification velocity. Fitting the dynamic response of the interface width to the traveling wave solution of hyperbolic PF equation determines the target SL interfacial properties, namely propagation velocity and diffusion coefficient. Independently, the MD calculations of nonlinearity in velocity versus undercooling is used to validate the atomistic-informed kinetic PF model. Both parabolic and kinetic PF models parameterized by temperature-independent material properties can accurately simulate the linear portion of near-equilibrium crystal growth during solidification. However, they both fail to predict the crystal growth kinetics during rapid solidification. The kinetic PF model parameterized with the temperature-dependent SL interfacial properties can accurately predict both the equilibrium and non-equilibrium crystal growth during slow and rapid solidification. MD simulation results on Ni along with some analytical analysis on the variation of interface width versus interface velocity show that for fcc metals, in general, {110} interface has a smaller propagation velocity in comparison to {100} interface, resulting in a larger non-linear behavior at smaller undercooling. © 2023 The Author(s)
2031800; National Science Foundation, NSF: TG-DMR140008; Russian Science Foundation, RSF: 21-19-00279 This study was supported by the National Science Foundation , NSF-CMMI 2031800 , and by Russian Science Foundation under 21-19-00279 . S. Kavousi and M. Asle Zaeem are grateful for the supercomputing time allocation provided by the NSF 's ACCESS (Advanced Cyberinfrastructure Coordination Ecosystem: Services & Support), Award No. TG-DMR140008 . |
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| Дата |
2024-04-05T16:20:36Z
2024-04-05T16:20:36Z 2023 |
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| Тип |
Article
Journal article (info:eu-repo/semantics/article) |info:eu-repo/semantics/publishedVersion |
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| Идентификатор |
Kavousi, S, Ankudinov, V, Galenko, PK & Asle Zaeem, M 2023, 'Atomistic-informed kinetic phase-field modeling of non-equilibrium crystal growth during rapid solidification', Acta Materialia, Том. 253, 118960. https://doi.org/10.1016/j.actamat.2023.118960
Kavousi, S., Ankudinov, V., Galenko, P. K., & Asle Zaeem, M. (2023). Atomistic-informed kinetic phase-field modeling of non-equilibrium crystal growth during rapid solidification. Acta Materialia, 253, [118960]. https://doi.org/10.1016/j.actamat.2023.118960 1359-6454 Final All Open Access, Hybrid Gold https://www.scopus.com/inward/record.uri?eid=2-s2.0-85154532602&doi=10.1016%2fj.actamat.2023.118960&partnerID=40&md5=4d21e36977ce877c2910895f726b114c https://doi.org/10.1016/j.actamat.2023.118960 http://elar.urfu.ru/handle/10995/130435 10.1016/j.actamat.2023.118960 85154532602 |
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| Язык |
en
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| Связанные ресурсы |
info:eu-repo/grantAgreement/RSF//21-19-00279
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| Права |
Open access (info:eu-repo/semantics/openAccess)
cc-by https://creativecommons.org/licenses/by/4.0/ |
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| Формат |
application/pdf
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| Издатель |
Acta Materialia Inc
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| Источник |
Acta Materialia
Acta Materialia |
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