Calculation of solid-liquid interfacial free energy: A classical nucleation theory based approach

Bai, Xian-Ming; Li, Mo

doi:10.1063/1.2184315

Cited by 165 publications

(153 citation statements)

References 46 publications

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“…the excess entropy is negative). This dependence has been demonstrated explicitly in recent MD simulations and their analyses [83,87], although different detailed forms for this dependence have been proposed.…”

Section: Atomistic Studies Of Crystal Nucleationmentioning

confidence: 89%

Solidification microstructures and solid-state parallels: Recent developments, future directions

et al. 2009

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Rapid advances in atomistic and phase-field modeling techniques as well as new experiments have led to major progress in solidification science during the first years of this century. Here we 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, with particular emphasis on orientation selection; (iii) regular and irregular eutectic and peritectic microstructures; (iv) effects of convection on microstructure formation; (v) solidification at a high volume fraction of solid and the related formation of pores and hot cracks; and (vi) solid-state transformations as far as they relate to solidification models and techniques. In light of this progress, critical issues that point to directions for future research in both solidification and solid-state transformations are identified.

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Section: Atomistic Studies Of Crystal Nucleationmentioning

confidence: 89%

Solidification microstructures and solid-state parallels: Recent developments, future directions

et al. 2009

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“…Selective melting was achieved by manipulating the force field using a technique proposed by Bai et al 43 and previously used by Yi and Rutledge. 37 The energy pre-factors for the bond stretch, angle bending, The simulated system used to characterize crystal growth and surface nucleation in C50 comprised two distinct components.…”

Section: Simulation Methodsmentioning

confidence: 99%

“…Amorphization of the C50 component was again achieved using the technique of Bai et al 43 In the first step, the energy pre-factors for the bond stretch, angle bending, dihedral, and LJ interactions of the PE crystal phase were doubled to elevate artificially the melting temperature of the PE component while equilibrating the as-constructed crystal C50 at room temperature (300 K) for ~0.5 ns. Then, the temperature was increased to 500 K to induce melting of the C50 component, while maintaining a relatively rigid crystal PE phase.…”

Section: Simulation Methodsmentioning

confidence: 99%

Molecular Dynamics Simulation of Surface Nucleation during Growth of an Alkane Crystal

Bourque

Locker

2016

Macromolecules

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Crystal growth from the melt of n-pentacontane (C50) was studied by molecular dynamics simulation.Quenching below the melting temperature gives rise to propagation of the crystal growth front into the C50 melt from a crystalline polyethylene surface. By tracking the location of the crystal-melt interface, crystal growth rates between 0.02-0.05 m/s were observed, for quench depths of 10-70 K below the melting point. These growth rates compare favorably with those from a previous study by Waheed et al (2005). Next, surface nucleation was identified with the formation of two-dimensional clusters of crystalline sites within layers parallel to the propagating growth front. Critical nucleus sizes, waiting times and rates for surface nucleation were estimated by a mean first passage time analysis. A surface nucleation rate of ~0.05 nm -2 ns -1 was observed, and it was nearly temperature-independent. Post-critical "spreading" of the surface nuclei to form a completely crystallized layer slowed with deeper supercooling.

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“…[12,[23][24][25][26][27]). The interfacial free energy can also be obtained by other methods like thermodynamic integration [28][29][30][31][32], metadynamics [33], or by combining classical nucleation theory with simulations [34][35][36]. The study of dynamic properties of the CMI, by contrast, has not received that much attention.…”

Section: Introductionmentioning

confidence: 99%

Computer simulation study of surface wave dynamics at the crystal-melt interface

Benet

MacDowell

Sanz

2014

The Journal of Chemical Physics

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We study, by means of computer simulations, the crystal-melt interface of three different systems: hard-spheres, Lennard Jones and the TIP4P/2005 water model. In particular, we focus on the dynamics of surface waves. We observe that the processes involved in the relaxation of surface waves are characterized by distinct time scales: a slow one related to the continuous recrystallization and melting, that is governed by capillary forces; and a fast one which we suggest to be due to a combination of processes that quickly cause small perturbations to the shape of the interface (like e. g. Rayleigh waves, subdiffusion, or attachment/detachment of particles to/from the crystal). The relaxation of surface waves becomes dominated by the slow process as the wavelength increases. Moreover, we see that the slow relaxation is not influenced by the details of the microscopic dynamics. In a time scale characteristic for the diffusion of the liquid phase, the relaxation dynamics of the crystal-melt interface of water is around one order of magnitude slower than that of Lennard Jones or hard spheres, which we ascribe to the presence of orientational degrees of freedom in the water molecule. Finally, we estimate the rate of crystal growth from our analysis of the capillary wave dynamics and compare it with previous simulation studies and with experiments for the case of water.

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Calculation of solid-liquid interfacial free energy: A classical nucleation theory based approach

Cited by 165 publications

References 46 publications

Solidification microstructures and solid-state parallels: Recent developments, future directions

Solidification microstructures and solid-state parallels: Recent developments, future directions

Molecular Dynamics Simulation of Surface Nucleation during Growth of an Alkane Crystal

Computer simulation study of surface wave dynamics at the crystal-melt interface

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