Thermodynamics of rapid solidification and crystal growth kinetics in glass-forming alloys

Galenko, Peter; Ankudinov, Vladimir; Reuther, K.; Rettenmayr, Markus; Salhoumi, A.

doi:10.1098/rsta.2018.0205

Cited by 39 publications

(29 citation statements)

References 87 publications

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“…This equation has a form of the hodograph equation that relates the interface acceleration and velocity to the interface curvature and the driving force for the phase transformation. The interface velocity predicted by this equation has been shown to be in good agreement with the results of MD simulations performed for pure metals and alloys [25,[32][33][34][35].…”

Section: Introductionsupporting

confidence: 75%

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Kinetics of solid–liquid interface motion in molecular dynamics and phase-field models: crystallization of chromium and silicon

Karim

Salhoumi

et al. 2021

Phil. Trans. R. Soc. A.

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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)’.

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Section: Introductionsupporting

confidence: 75%

“…The temperature T AB controls the temperature at which a drastic change in the crystal growth kinetics may occur. For example, an abrupt drop of the interface velocity is possible at undercooling that corresponds to the temperature T AB [25,34].…”

Section: Phase-field Model Predictionsmentioning

confidence: 99%

Kinetics of solid–liquid interface motion in molecular dynamics and phase-field models: crystallization of chromium and silicon

Karim

Salhoumi

et al. 2021

Phil. Trans. R. Soc. A.

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“…Understanding the mechanisms of phase transitions in confined water is one of open problems in condensed matter physics, which stimulates performance of numerous experimental, numerical and theoretical studies [1][2][3][4][5][6][7][8] . So, investigations of the properties of water in a confinement attract the special attention of scientists because of its importance for understanding many biological and geological processes, such as the microscopic processes in membranes and cells; transport processes in pores; capillary phenomena; dynamic processes in the depths of satellites of some planets of the Solar system 9,10 .…”

Section: Introductionmentioning

confidence: 99%

Electrocrystallization of supercooled water confined by graphene walls

Khusnutdinoff

Мокшин

2019

Journal of Crystal Growth

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Any structural transformation of water is sensitive to an external electric field, since water molecules have dipole moments. We study influence of external uniform electric field on crystallization of supercooled water enclosed between two graphene planes. Crystallization of such the system is caused by ordinary relaxation of the metastable phase into an ordered (crystalline) phase and by dipole alignment induced by an applied electric field. We found that this system at the temperature T = 268 K, where water has the density 0.94 g/cm 3 and the applied electric field is of the magnitude E = 0.5 V/Å, crystallizes into the cubic ice with few the defects, and the crystallization proceeds over the time scale ∼ 5.0 ns. The obtained results can be directly used to develop the methods to drive by water crystallization.

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“…Here, such modern computational methods as the phase-field crystal method and the isogeometric analysis required for the spatial discretization of the modified phase-field crystal model are discussed and applied. A new approach continuing this review paper on thermodynamics of rapid solidification and crystal growth kinetics in glassforming alloys is developed in the next paper given by Peter Galenko et al [9], where a deviation from thermodynamic equilibrium is introduced via gradient flow relaxation of the phase field. Another type of heterogeneity in the form of solute channels (so-called freckles) is considered by Andrew Kao et al [10].…”

Section: The General Content Of the Issuementioning

confidence: 99%

Heterogeneous materials: metastable and non-ergodic internal structures

Alexandrov

Zubarev

2019

Phil. Trans. R. Soc. A.

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This issue is concerned with structural and phase transitions in heterogeneous and composite materials, the effects of external magnetic fields on these phenomena and the macroscopic properties and behaviour of materials with isotropic and anisotropic internal structures. Using experimental, theoretical and computer methods, these transitions are studied at the atomic and mesoscopic levels. The fundamental specific feature of structural transitions in many heterogeneous media consists of the fact that these transitions are stacked for a long time in non-equilibrium states that appear due to either macroscopic dissipative processes (an alternating magnetic field or hydrodynamic flow, for instance) or system lifetime in a metastable state. It is important to explain and describe these transitional states using the general approach of non-equilibrium physical mechanics. The review and research articles in the issue will cover the whole spectrum of scales (from nano to macro) and materials (from metastable liquids to biological polymers) in order to exhibit recently developed trends in the field of heterogeneous materials. Atomistic modelling, structuring induced by external magnetic fields and hydrodynamic flows, metastable and non-ergodic states, mechanical properties and phenomena in heterogeneous materials—all these are covered. This article is part of the theme issue ‘Heterogeneous materials: metastable and non-ergodic internal structures’.

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Thermodynamics of rapid solidification and crystal growth kinetics in glass-forming alloys

Cited by 39 publications

References 87 publications

Kinetics of solid–liquid interface motion in molecular dynamics and phase-field models: crystallization of chromium and silicon

Kinetics of solid–liquid interface motion in molecular dynamics and phase-field models: crystallization of chromium and silicon

Electrocrystallization of supercooled water confined by graphene walls

Heterogeneous materials: metastable and non-ergodic internal structures

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