Multicomponent phase-field model for extremely large partition coefficients
We develop a multicomponent phase-field model specially formulated to robustly simulate concentration variations from molar to atomic magnitudes across an interlace, i.e., partition coefficients in excess of 10±23 such as may be the case with species which are predominant in one phase and insoluble in the other. Substitutional interdiffusion on a normal lattice and concurrent interstitial diffusion are included. The composition in the interlace follows the approach of Kim. Kim, and Suzuki [Phys. Rev. E 60, 7186 (1999)] and is compared to that of Wheeler, Boettinger, and McFadden [Phys. Rev. A 45, 7424 (1992)] in the context of large partitioning. The model successfully reproduces analytical solutions for binary diffusion couples and solute trapping for the demonstrated cases of extremely large partitioning.
- Research Organization:
- Argonne National Laboratory (ANL), Argonne, IL (United States)
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- DOE Contract Number:
- AC02-06CH11357
- OSTI ID:
- 1395045
- Journal Information:
- Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics, Vol. 89, Issue 1; ISSN 1539-3755
- Publisher:
- American Physical Society (APS)
- Country of Publication:
- United States
- Language:
- English
Similar Records
Improved calculation of the third virial coefficient of a free anyon gas
A Computationally Efficient Model for Multicomponent Activity Coefficients in Aqueous Solutions