Atomistic Simulations of Solute Trapping and Solute Drag

Hoyt, J. J.; Asta, Mark

doi:10.1002/9783527647903.ch17

Cited by 1 publication

(3 citation statements)

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“…The results have confirmed the expected transition to complete solute trapping at high growth rates predicted by different analytical models [7,50,75], and demonstrated the existence of solute drag previously examined using both sharp-interface [7] and phase-field models [2]. They have also shown solute drag to be anisotropic [158], potentially affecting both dendrite growth rate and orientation [70].…”

Section: Solid-liquid Interface Propertiessupporting

confidence: 77%

“…In addition to determining l in pure metals, MD simulations have also probed the strong departure from chemical equilibrium at the solid-liquid interface during rapid alloy solidification for both a Lennard-Jones binary system and an EAM model of Ni-Cu [158,70]. The results have confirmed the expected transition to complete solute trapping at high growth rates predicted by different analytical models [7,50,75], and demonstrated the existence of solute drag previously examined using both sharp-interface [7] and phase-field models [2].…”

Section: Solid-liquid Interface Propertiesmentioning

confidence: 99%

“…Those simulations typically use a million atoms and interatomic potentials modeled by the embeddedatom method (EAM). They have also yielded useful quantitative insights into solute-trapping in rapidly solidified alloys [158,70], as well as interface coalescence phenomena that control crystal cohesion during the late stages of solidification [67,46,111] and are relevant to hot tearing, reviewed in the article by Rappaz in this issue [118].…”

Section: Introductionmentioning

confidence: 97%

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Atomistic to continuum modeling of solidification microstructures

Karma

Tourret

2016

Current Opinion in Solid State and Materials Science

103

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a b s t r a c tWe summarize recent advances in modeling of solidification microstructures using computational methods that bridge atomistic to continuum scales. We first discuss progress in atomistic modeling of equilibrium and non-equilibrium solid-liquid interface properties influencing microstructure formation, as well as interface coalescence phenomena influencing the late stages of solidification. The latter is relevant in the context of hot tearing reviewed in the article by M. Rappaz in this issue. We then discuss progress to model microstructures on a continuum scale using phase-field methods. We focus on selected examples in which modeling of 3D cellular and dendritic microstructures has been directly linked to experimental observations. Finally, we discuss a recently introduced coarse-grained dendritic needle network approach to simulate the formation of well-developed dendritic microstructures. This approach reliably bridges the well-separated scales traditionally simulated by phase-field and grain structure models, hence opening new avenues for quantitative modeling of complex intra-and inter-grain dynamical interactions on a grain scale.Published by Elsevier Ltd.

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