Phase Field Modeling of Phase Separation and Dendrite Growth

A. Bertei1, A. Lamorgese2, R. Mauri1, B. Tellini2

1. Department of Civil and Industrial Engineering, University of Pisa, Pisa, Italy
2. Department of Energy, Systems, Territory and Construction Engineering, University of Pisa, Pisa, Italy
INTRODUCTION: Phase separation occurs when a RESULTS: Simulations show that phase separation
mixture of two miscible species, A and B, is cooled always starts from the cooler boundary, which is the
below its critical temperature. In such situation, two right one. When heat transport is slower than species
phases emerge from the mixture: a phase rich in transport (i.e., Le < 1), dendrites grow horizontally
component A and a phase rich in component B. The along the temperature gradient (Fig. 1). At the steady-
boundary between the two phases can be modelled state such a configuration allows for the maximum
either as a sharp interface or as a diffuse interface, heat flux to be transferred between the walls.
wherein intrinsic properties vary smoothly. The latter 104.0 104.7 105.0
approach is called phase field modelling and enables
simulation of phase separation without a-priori
assumptions about the interface.
Here we show the implementation of a phase field
model of a binary mixture under a temperature
gradient for different species thermal conductivities
and conductivity/diffusivity ratios [1]. Figure 1. Dynamics of phase separation for Le = 0.1 and f0 = 0.5 at
different dimensionless times.

COMPUTATIONAL METHODS: The model is
implemented by using the General Form PDE interface
in COMSOL Multiphysics®. We consider a binary
regular mixture of species having same molecular
weight, density, heat capacity and diffusivity but
different thermal conductivities kB/kA = l = 0.01.
The model consists of two conservation equations: the
conservation of species A (Eq. (1)), whose molar
On the other hand, for Le > 1, the dynamics is
different: while the steady-state is still characterized by
horizontal dendrites, phase separation initially starts
along vertical stripes, perpendicularly to the
temperature gradient (Fig. 2). Such a pattern holds
also for f0 ≠ 0.5, with bubble nucleation along vertical
stripes (Fig. 3).
103.4 103.8 104.5

fraction is denoted with f, and the conservation of

energy (Eq. (2)):
f
    J f  0 (1a) J f    Df 1  f   AB T (1b)
t
f
 AB  ln  Y 1  2f   aˆ Y f (1c)
2 2

1f Figure 2. Dynamics of phase separation for Le = 10 and f0 = 0.5.

T
c    J q  0 (2a) J q  k f  l 1  f   T (2b) 103.4 104.0 104.5
t
Notably, Eq. (1) represents a fourth-order PDE in the
variable f. In order to implement it, an additional
balance equation in the variable u is introduced:

u   f    Ju  u
2
(3a) J u  u (3b) Figure 3. Dynamics of phase separation for Le = 10 and f0 = 0.4.

The model is implemented in a square domain in CONCLUSIONS: The steady-state of phase separation
dimensionless form upon the following change of of species with different thermal conductivities
variables and definitions: corresponds to horizontal stripes, which enable
maximization of heat flux. However, when heat
x Dt 2TC k transport is faster than mass transport, dendrites initi-
x (4a) t  2 (4b) Y  (4c) Le  (4d)
aˆ aˆ T  cD ally align perpendicular to the temperature gradient.
Periodic conditions at the top and bottom boundaries ACKNOWLEDGEMENTS: The study was supported by
are set. Different temperatures, as Yl and Yr, are the PROT-ONE Project, funded by Regione Toscana.
imposed at lateral boundaries, no flux is imposed for
species transport. A uniform Y0 < 2 is set as initial REFERENCES:
condition while a random noise initializes f around f0.
1. D. Molin & R. Mauri, Spinodal decomposition of binary mixtures with composition-
dependent heat conductivities, Chem. Eng. Sci., 63, 2402-2407 (2008)

Excerpt from the Proceedings of the 2018 COMSOL Conference in Lausanne