Linking Phase-Field and Atomistic Simulations to Model Dendritic Solidification in Highly Undercooled Melts

By J. Bragard, Alain Karma, Youngyih H. Lee, Mathis Plapp. 2001

189 citations recorded by the source corpus.

Even though our theoretical understanding of dendritic solidification is relatively well developed, our current ability to model this process quantitatively remains extremely limited. This is due to the fact that the morphological development of dendrites depends sensitively on the degree of anisotropy of capillary and/or kinetic properties of the solid-liquid interface, which is not precisely known for materials of metallurgical interest. Here we simulate the crystallization of highly undercooled nickel melts using a computationally efficient phase-field model together with anisotropic properties recently predicted by molecular dynamics simulations. The results are compared to experimental data and to the predictions of a linearized solvability theory that includes both capillary and kinetic effects at the interface.

Subfields: Aerospace Engineering, Atmospheric Science, Materials Chemistry

View Paper: https://www.semanticscholar.org/paper/4b9fec19f02c608c5efa17e8f4fa337d9341ff02

How researchers see this paper

The researchers whose trusted networks rank it highest, strongest advocate first. Every researcher gets a different order.

In Aerospace Engineering

1. D. Tourret
2. Javier Llorca
3. W. Kurz
4. R. Trivedi
5. Hong Liu
6. I. Singer-Loginova
7. Bart Blanpain
8. P. Wollants

In Atmospheric Science

1. I. Singer-Loginova
2. Bart Blanpain
3. P. Wollants
4. H. Singer
5. Hong Liu
6. D. Tourret
7. M. Rappaz
8. Nele Moelans

In Materials Chemistry

1. R. Trivedi
2. D. Tourret
3. Javier Llorca
4. W. Kurz
5. Hong Liu
6. M. Rappaz
7. I. Singer-Loginova
8. Bart Blanpain

Citations in the corpus

• An introduction to phase-field modeling of microstructure evolution (2008, methodology): “The atomistic calculations were coupled with a phase-field model [171] to study quantitatively the dendritic growth in these metals as a function of the undercooling.”
• Progress in modelling solidification microstructures in metals and alloys. Part II: dendrites from 2001 to 2018 (2020, result): “In PF computations of highly undercooled pure Ni, Bragard et al. [107] showed that the magnitude and anisotropy of attachment kinetics obtained from atomistic simulations [12,108] could yield dendrite growth velocities consistent with experiments.”
• Phase-field modeling of microstructure evolution: Recent applications, perspectives and challenges (2021, methodology): “Looking at kinetic effects, the dependence of dendrite growth velocity with undercooling was predicted by a quantitative model [250] using MD-calculated parameters for interface energy [251, 252] and kinetic coefficient [253] and exhibited a remarkable agreement with experimental data measured in hi”
• The phase field technique for modeling multiphase materials (2008, methodology): “Typically second order central differences are used, though the application of more sophisticated stencils have been reported [72, 365] in order to reduce the effects of the computational grid anisotropy.”