Bridging the gap between molecular dynamics simulations and phase-field modelling: dynamics of a [NixZr1-x](liquid)-Zr-crystal solidification front
2009 | journal article; research paper. A publication with affiliation to the University of Göttingen.
Jump to: Cite & Linked | Documents & Media | Details | Version history
Cite this publication
Bridging the gap between molecular dynamics simulations and phase-field modelling: dynamics of a [NixZr1-x](liquid)-Zr-crystal solidification front
Danilov, D.; Nestler, B.; Guerdane, M. & Teichler, H. (2009)
Journal of Physics. D, Applied Physics, 42(1) art. 015310. DOI: https://doi.org/10.1088/0022-3727/42/1/015310
Documents & Media
Details
- Authors
- Danilov, Denis; Nestler, Britta; Guerdane, Mohammed; Teichler, Helmar
- Abstract
- Results are presented from phase-field modelling and molecular dynamics simulations concerning the relaxation dynamics in a finite-temperature two-phase crystal-liquid sample subjected to an abrupt temperature drop. Relaxation takes place by propagation of the solidification front under formation of a spatially varying concentration profile in the melt. The molecular dynamics simulations are carried out with an interatomic model appropriate for the NiZr alloy system and provide the thermophysical data required for setting up the phase-field simulations. Regarding the concentration profile and velocity of the solidification front, best agreement between the phase-field model and molecular dynamics simulation is obtained when increasing the apparent diffusion coefficients in the phase-field treatment by a factor of four against their molecular dynamics estimates.
- Issue Date
- 2009
- Journal
- Journal of Physics. D, Applied Physics
- Organization
- Institut für Materialphysik
- ISSN
- 0022-3727
- Sponsor
- German Research Foundation (DFG) [Ne 822/3-3, Te 42/7-3]