Kinetics of solid-liquid interface motion in molecular dynamics and phase-field models: Crystallization of chromium and silicon
Электронный научный архив УРФУ
Информация об архиве | Просмотр оригинала| Поле | Значение | |
| Заглавие |
Kinetics of solid-liquid interface motion in molecular dynamics and phase-field models: Crystallization of chromium and silicon
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| Автор |
Karim, E. T.
He, M. Salhoumi, A. Zhigilei, L. V. Galenko, P. K. |
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| Тематика |
KINETICS OF CRYSTALLIZATION
MOLECULAR DYNAMICS PHASE-FIELD MODEL SOLID-LIQUID INTERFACE CHROMIUM CONTROL NONLINEARITIES DIGITAL STORAGE KINEMATICS KINETICS LINEAR TRANSFORMATIONS MATHEMATICAL TRANSFORMATIONS MELTING POINT MOLECULAR DYNAMICS SILICON TEMPERATURE DISTRIBUTION TWO PHASE FLOW UNDERCOOLING VELOCITY CRYSTALLIZATION PROCESS EQUILIBRIUM MELTING TEMPERATURE MOLECULAR DYNAMICS SIMULATIONS NON-EQUILIBRIUM EFFECTS SINGLE SET OF PARAMETERS SOLID-LIQUID INTERFACES TEMPERATURE DEPENDENCE THERMODYNAMIC DRIVING FORCES PHASE INTERFACES |
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| Описание |
The results of molecular dynamics (MD) simulations of the crystallization process in one-component materials and solid solution alloys reveal a complex temperature dependence of the velocity of the crystal-liquid interface featuring an increase up to a maximum at 10-30% undercooling below the equilibrium melting temperature followed by a gradual decrease of the velocity at deeper levels of undercooling. At the qualitative level, such non-monotonous behaviour of the crystallization front velocity is consistent with the diffusion-controlled crystallization process described by the Wilson-Frenkel model, where the almost linear increase of the interface velocity in the vicinity of melting temperature is defined by the growth of the thermodynamic driving force for the phase transformation, while the decrease in atomic mobility with further increase of the undercooling drives the velocity through the maximum and into a gradual decrease at lower temperatures. At the quantitative level, however, the diffusional model fails to describe the results of MD simulations in the whole range of temperatures with a single set of parameters for some of the model materials. The limited ability of the existing theoretical models to adequately describe the MD results is illustrated in the present work for two materials, chromium and silicon. It is also demonstrated that the MD results can be well described by the solution following from the hodograph equation, previously found from the kinetic phase-field model (kinetic PFM) in the sharp interface limit. The ability of the hodograph equation to describe the predictions of MD simulation in the whole range of temperatures is related to the introduction of slow (phase field) and fast (gradient flow) variables into the original kinetic PFM from which the hodograph equation is obtained. The slow phase-field variable is responsible for the description of data at small undercoolings and the fast gradient flow variable accounts for local non-equilibrium effects at high undercoolings. The introduction of these two types of variables makes the solution of the hodograph equation sufficiently flexible for a reliable description of all nonlinearities of the kinetic curves predicted in MD simulations of Cr and Si. This article is part of the theme issue 'Transport phenomena in complex systems (part 1)'. © 2021 The Author(s).
Extreme Science and Engineering Discovery Environment, (TG-DMR110090) National Science Foundation, NSF U.S. Department of Energy, USDOE Office of Science, SC Basic Energy Sciences, BES, (DE-SC0019191) Deutsche Forschungsgemeinschaft, DFG, (GA 1142/11-1) Data accessibility. The datasets with values of the interface velocities predicted in MD simulations for Cr and Si are provided as tables in the electronic supplementary material [58]. Authors’ contributions. E.T.K., M.H. and L.V.Z. performed molecular dynamics simulations, A.S. and P.K.G. performed phase-field modelling. All authors contributed to the analysis of the results and writing the paper. All authors gave final approval for publication. Competing interests. We declare we have no competing interests. Funding. Funding support provided by the U.S. Department of Energy, Office of Science, Basic Energy Sciences under contract number DE-SC0019191 for E.T.K., M.H. and L.V.Z., and by the German Science Foundation (DFG-Deutsche Forschungsgemeinschaft) under the Project GA 1142/11-1 for P.K.G. Computational support was provided by the U.S. National Science Foundation through the Extreme Science and Engineering Discovery Environment (project TG-DMR110090). Acknowledgements. A.S. thanks Prof. M. Bennai for hosting the present work in the research activities of LPMC. |
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| Дата |
2024-04-22T15:53:10Z
2024-04-22T15:53:10Z 2021 |
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| Тип |
Article
Journal article (info:eu-repo/semantics/article) Published version (info:eu-repo/semantics/publishedVersion) |
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| Идентификатор |
Karim, ET, He, M, Salhoumi, A, Zhigilei, LV & Galenko, PK 2021, 'Kinetics of solid-liquid interface motion in molecular dynamics and phase-field models: Crystallization of chromium and silicon', Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences, Том. 379, № 2205, 20200320. https://doi.org/10.1098/rsta.2020.0320
Karim, E. T., He, M., Salhoumi, A., Zhigilei, L. V., & Galenko, P. K. (2021). Kinetics of solid-liquid interface motion in molecular dynamics and phase-field models: Crystallization of chromium and silicon. Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences, 379(2205), [20200320]. https://doi.org/10.1098/rsta.2020.0320 1364-503X Final All Open Access; Bronze Open Access https://royalsocietypublishing.org/doi/pdf/10.1098/rsta.2020.0320 https://royalsocietypublishing.org/doi/pdf/10.1098/rsta.2020.0320 http://elar.urfu.ru/handle/10995/132405 46972996 10.1098/rsta.2020.0320 85111899831 675372800002 |
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| Язык |
en
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| Права |
Open access (info:eu-repo/semantics/openAccess)
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| Формат |
application/pdf
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| Издатель |
Royal Society Publishing
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| Источник |
Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences
Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences |
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