Journal ArticleDOI
Crystallization of fcc (111) and (100) crystal-melt interfaces: A comparison by molecular dynamics for the Lennard-Jones system
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In this article, the growth kinetics are now activated and resemble Wilson-Frenkel behavior, but the step responsible for such activation is not the simple liquid diffusion of Wilson-frenkel theory, but rather the concerted motion of atoms at the interface selecting either all fcc or all hcp (hexagonal close packed) triangular lattice sites before a layer can grow.Abstract:
The crystal growth rates of Lennard‐Jones fcc (face‐centered cubic) (111) and (100) faces into the melt have been studied as a function of undercooling by molecular dynamics. The (100) grows without activation energy barrier at rates determined by the difference in the free energies of the crystal and melt phases, and the arrival rate of atoms across a plane determined from the kinetic theory of gases. The maximum velocity occurs at approximately half the melting point and represents 80 m/s for argon. The (111), on the other hand, grows at rates two to three times lower than this; the exact rate being size dependent. The growth kinetics are now activated and resemble Wilson–Frenkel behavior. However, the step responsible for such activation is not the simple liquid diffusion of Wilson–Frenkel theory, but rather the concerted motion of atoms at the interface selecting either all fcc or all hcp (hexagonal close packed) triangular lattice sites before a layer can grow.read more
Citations
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Journal ArticleDOI
Numerical calculation of the rate of crystal nucleation in a Lennard‐Jones system at moderate undercooling
TL;DR: In this paper, a computer-simulation study of homogeneous crystal nucleation and the structure of crystal nuclei in a Lennard-Jones system at moderate undercooling is presented.
Book ChapterDOI
Crystal Nucleation in Liquids and Glasses
TL;DR: In this paper, the authors focus on measurements and theories pertaining to homogeneous nucleation under cooled liquids and glasses that transform to phases of the same composition, and incorporate time-dependent nucleation and the interface kinetics into the field-theoretic approaches to give theories that are as widely applicable and, hence, testable as the classical theory.
Journal ArticleDOI
Solidification microstructures and solid-state parallels: Recent developments, future directions
Mark Asta,Christoph Beckermann,Alain Karma,Wilfried Kurz,Ralph E. Napolitano,Mathis Plapp,Gary R. Purdy,Michel Rappaz,Rohit Trivedi +8 more
TL;DR: In this paper, the authors review the most important findings in this technologically important area that impact Our quantitative understanding of: (i) key anisotropic properties of the solid liquid interface that govern solidification pattern evolution, including the solid-liquid interface free energy and the kinetic coefficient; (ii) dendritic solidification at small and large growth rates.
Journal ArticleDOI
Atomistic and continuum modeling of dendritic solidification
TL;DR: In this paper, a review of recent achievements in the dendrite modeling problem, using two distinct length scale approaches, are summarized, and it is demonstrated that when the atomistic and continuum level approaches are combined, accurate and parameter free predictions of dendritic growth velocities are possible.
Journal ArticleDOI
Crystal growth kinetics exhibit a fragility-dependent decoupling from viscosity.
TL;DR: The temperature dependence of the kinetic coefficient associated with crystal growth into the supercooled liquid for a wide range of organic and inorganic materials is established and it is argued that this breakdown in scaling between the crystal growth kinetics and the viscosity is a manifestation of heterogeneous dynamics insupercooled liquids.
References
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Journal ArticleDOI
Computer "Experiments" on Classical Fluids. I. Thermodynamical Properties of Lennard-Jones Molecules
TL;DR: In this article, the equilibrium properties of a system of 864 particles interacting through a Lennard-Jones potential have been integrated for various values of the temperature and density, relative, generally, to a fluid state.
Journal ArticleDOI
Some Multistep Methods for Use in Molecular Dynamics Calculations
TL;DR: Tests and comparisons are described which demonstrate that a combination of a third-order explicit method for the calculation of positions and an implicit method forThe calculation of velocities is particularly stable when used in computations of this type.
Journal ArticleDOI
Crystallization Rates of a Lennard-Jones Liquid
TL;DR: In this paper, it was shown that the crystallization rates of a Lennard-Jones liquid are not limited by the mobility of atoms in the bulk liquid; measurable rates are even observed below the glass transition temperature.