Phase-field simulations of nuclei and early stage solidification microstructures

Nestler, Britta; Selzer, Michael; Danilov, Denis

doi:10.1088/0953-8984/21/46/464107

Cited by 7 publications

(5 citation statements)

References 36 publications

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“…Many have shown the linking between MD and PF [ 16 , 17 ]. So it is a common way to obtain MD parameters for PF simulations.…”

Section: Discussionmentioning

confidence: 99%

“…There are previous phase-field studies in which the material parameters have been obtained from molecular simulations to model dendritic growth in pure Ni [ 16 , 17 ], CO 2 hydrates [ 18 ], and binary alloys. In this work we compare MD and PF simulation results for the isothermal growth velocity of a nanoscopic spherical crystalline cluster of Ni embedded in the melt.…”

Section: Introductionmentioning

confidence: 99%

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Phase‐Field Simulations at the Atomic Scale in Comparison to Molecular Dynamics

Berghoff

Selzer

Nestler

2013

The Scientific World Journal

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Early solidification is investigated using two different simulation techniques: the molecular dynamics (MD) and the phase-field (PF) methods. While the first describes the evolution of a system on the basis of motion equations of particles, the second grounds on the evolution of continuous local order parameter field. The aim of this study is to probe the ability of the mesoscopic phase-field method to make predictions of growth velocity at the nanoscopic length scale. For this purpose the isothermal growth of a spherical crystalline cluster embedded in a melt is considered. The system in study is Ni modeled with the embedded atom method (EAM). The bulk and interfacial properties required in the PF method are obtained from MD simulations. Also the initial configuration obtained from MD data is used in the PF as input. Results for the evolution of the cluster volume at high and moderate undercooling are presented.

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“…Many have shown the linking between MD and PF [ 16 , 17 ]. So it is a common way to obtain MD parameters for PF simulations.…”

Section: Discussionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Phase‐Field Simulations at the Atomic Scale in Comparison to Molecular Dynamics

Berghoff

Selzer

Nestler

2013

The Scientific World Journal

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“…A key point of this model is that a ternary A-B-X phase diagram has to be extended from the binary A-B phase diagram in order to model the phase-boundaries and the phase equilibria of L-V, S-V and I-V. This type of model has been originally used by Villanueva et al [30] for reactive wetting and by other researchers for other applications [35].…”

Section: Introductionmentioning

confidence: 99%

Phase-field modeling of reactive wetting and growth of the intermetallic Al2Au phase in the Al-Au system

et al. 2018

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When an Al-droplet is in contact with an Au-solid substrate, the liquid phase reacts with the substrate and an intermetallic layer is formed at the solid-liquid interface due to diffusion and reaction. This phenomenon has been commonly observed in the soldering process and the wetting is termed as reactive wetting, in contrast to the inert wetting where the droplet does not react with the base materials and the substrate is flat. Young's law can be used to interpret the contact angle in the static state, but is not able to predict the dynamics in the process of reactive wetting. In this work, we present a multiphase model including phase transition and fluid dynamics to investigate the effect of the formation of the intermetallic Al 2 Au phase and capillary flow on the reactive wetting in the Al-Au system. In order to capture phase boundaries of solid-, liquid-and intermetallic-vapor, phase-field simulations are performed based on a ternary (Al-Au-X) phase diagram concept and using experimental data. It has been found that the increase of both the liquid-intermetallic interfacial tension as well as the capillary flow lead to an inhibition effect for the growth of the intermetallic phase.

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“…However, in order to capture the phase boundaries of vacuum/substrate and vacuum/solder, as well as the trijunctions of vacuum-substrate-inter metallic and vacuum-solder-intermetallic, a ternary phase diagram in principle has to be considered. For a substrate surrounded by vacuum, the ternary phase diagram concept in the phase-field study is employed by Nestler et al [23] This concept is also utilized by Villanueva et al [24] for an investigation of intermetallic compounds in the Cu-Sn system. But the ternary phase diagram in the work of Villanueva et al seems not to be compatible with the binary Cu-Sn phase diagram.…”

Section: Introductionmentioning

confidence: 99%