Phase field models

1
Phase field models
A phase field model is a mathematical model for solving interfacial problems. It has mainly been applied to
solidification dynamics,
[1]
but it has also been applied to other situations such as viscous fingering,
[2]
fracture
dynamics,
[3]
vesicle dynamics,
[4]
etc.
The method substitutes boundary conditions at the interface by a partial differential equation for the evolution of an
auxiliary field (the phase field) that takes the role of an order parameter. This phase field takes two distinct values
(for instance +1 and !1) in each of the phases, with a smooth change between both values in the zone around the
interface, which is then diffuse with a finite width. A discrete location of the interface may be defined as the
collection of all points where the phase field takes a certain value (e.g., 0).
A phase field model is usually constructed in such a way that in the limit of an infinitesimal interface width (the
so-called sharp interface limit) the correct interfacial dynamics are recovered. This approach permits to solve the
problem by integrating a set of partial differential equations for the whole system, thus avoiding the explicit
treatment of the boundary conditions at the interface.
Phase field models were first introduced by Fix
[5]
and Langer,
[6]
and have experienced a growing interest in
solidification and other areas.
Equations of the Phase field model
Phase field models are usually constructed in order to reproduce a given interfacial dynamics. For instance, in
solidification problems the front dynamics is given by a diffusion equation for either concentration or temperature in
the bulk and some boundary conditions at the interface (a local equilibrium condition and a conservation law),
[7]
which constitutes the sharp interface model.
A two phase microstructure and the order parameter profile is shown on
a line across the domain. Gradual change of order parameter from one phase
to another shows diffuse nature of the interface.
A number of formulations of the phase field
model are based on a free energy functional
depending on an order parameter (the phase
field) and a diffusive field (variational
formulations). Equations of the model are then
obtained by using general relations of Statistical
Physics. Such a functional is constructed from
physical considerations, but contains a parameter
or combination of parameters related to the
interface width. Parameters of the model are then
chosen by studying the limit of the model with
this width going to zero, in such a way that one
can identify this limit with the intended sharp
interface model.
Other formulations start by writing directly the
phase field equations, without referring to any
thermodynamical functional (non-variational
formulations). In this case the only reference is
the sharp interface model, in the sense that it
should be recovered when performing the small interface width limit of the phase field model.
Phase field equations in principle reproduce the interfacial dynamics when the interface width is small compared
with the smallest length scale in the problem. In solidification this scale is the capillary length , which is a
microscopic scale. From a computational point of view integration of partial differential equations resolving such a
Phase field models
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small scale is prohibitive. However, Karma and Rappel introduced the thin interface limit,
[8]
which permitted to
relax this condition and has opened the way to practical quantitative simulations with phase field models. With the
increasing power of computers and the theoretical progress in phase field modelling, phase field models have
become a useful tool for the numerical simulation of interfacial problems.
Variational formulations
A model for a phase field can be constructed by physical arguments if one has an explicit expression for the free
energy of the system. A simple example for solidification problems is the following:
where is the phase field, , is the local enthalpy per unit volume, is a certain
polynomial function of , and (where is the latent heat, is the melting temperature, and
is the specific heat). The term with corresponds to the interfacial energy. The function is usually
taken as a double-well potential describing the free energy density of the bulk of each phase, which themselves
correspond to the two minima of the function . The constants and have respectively dimensions of
energy per unit length and energy per unit volume. The interface width is then given by . The phase
field model can then be obtained from the following variational relations:
[9]
where D is a diffusion coefficient for the variable , and and are stochastic terms accounting for thermal
fluctuations (and whose statistical properties can be obtained from the fluctuation dissipation theorem). The first
equation gives an equation for the evolution of the phase field, whereas the second one is a diffusion equation, which
usually is rewritten for the temperature or for the concentration (in the case of an alloy). These equations are, scaling
space with and times with :
where is the nondimensional interface width, , and , are
nondimensionalized noises.
Alternative Energy Density Functions
The choice of free energy function, , can have a significant effect on the physical behaviour of the interface,
and should be selected with care. The double-well function represents an approximation of the Van der Waals EOS
near the critical point, and has historically been used for its simplicity of implementation when the phase field model
is employed solely for interface tracking purposes. However, this has led to the frequently observed spontaneous
drop shrinkage phenomenon, whereby the high phase miscibility predicted by an Equation of State near the critical
point allows significant interpenetration of the phases and can eventually lead to the complete disappearance of a
droplet whose radius is below some critical value.
[10]
Minimizing perceived continuity losses over the duration of a
simulation requires limits on the Mobility parameter, resulting in a delicate balance between interfacial smearing due
to convection, interfacial reconstruction due to free energy minimization (i.e. mobility-based diffusion), and phase
interpenetration, also dependent on the mobility. A recent review of alternative energy density functions for interface
tracking applications has proposed a modified form of the double-obstacle function which avoids the spontaneous
Phase field models
3
drop shrinkage phenomena and limits on mobility,
[11]
with comparative results provide for a number of benchmark
simulations using the double-well function and the VOF sharp interface technique. The proposed implementation has
a computational complexity only slightly greater than that of the double-well function, and may prove useful for
interface tracking applications of the phase field model where the duration/nature of the simulated phenomena
introduces phase continuity concerns (i.e. small droplets, extended simulations, multiple interfaces, etc.).
Sharp interface limit of the Phase field equations
A phase field model can be constructed to purposely reproduce a given interfacial dynamics as represented by a
sharp interface model. In such a case the sharp interface limit (i.e. the limit when the interface width goes to zero) of
the proposed set of phase field equations should be performed. This limit is usually taken by asymptotic expansions
of the fields of the model in powers of the interface width . These expansions are performed both in the interfacial
region (inner expansion) and in the bulk (outer expansion), and then are asymptotically matched order by order. The
result gives a partial differential equation for the diffusive field and a series of boundary conditions at the interface,
which should correspond to the sharp interface model and whose comparison with it provides the values of the
parameters of the phase field model.
Whereas such expansions were in early phase field models performed up to the lower order in only, more recent
models use higher order asymptotics (thin interface limits) in order to cancel undesired spureous effects or to include
new physics in the model. For example, this technique has permitted to cancel kinetic effects, to treat cases with
unequal diffusivities in the phases,
[12]
to model viscous fingering and two-phase Navier"Stokes flows,
[13]
to include
fluctuations in the model,
[14]
etc.
Multi Phase Field Models
Multiple order parameters describe a polycrystalline material microstructure.
In multi-phase field models, microstructure is
described by set of order parameters, each of
which is related to a specific phase or
crystallographic orientation. This model is
mostly used for solid state phase transformations
where multiple grains evolve (e.g. grain growth,
recrystallization or first order transformation like
austenite to ferrite in ferrous alloys. Besides
allowing the description of multiple grains in a
microstructure, multi-phase field models
especially allow for consideration of multiple
thermodynamic phases occurring e.g. in
technical alloy grades.
Software
PACE3D - Parallel Algorithms for Crystal
Evolution in 3D
[15]
is a parallelized
phase-field simulation package including
multi-phase multi-component transformations, large scale grain structures and coupling with fluid flow, elastic,
plastic and magnetic interactions. It is developed at the Karlsruhe University of Applied Sciences and Karlsruhe
Institute of Technology.
The Mesoscale Microstructure Simulation Project (MMSP)
[16]
is a collection of c++ classes for grid-based
microstructure simulation.
Phase field models
4
The Microstructure Evolution Simulation Software (MICRESS)
[17]
is a multi-phase field simulation package
developed at RWTH-Aachen.
Further reading
R. Gonzalez-Cinca et al., in Advances in Condensed Matter and Statistical Mechanics, ed. by E. Korucheva and
R. Cuerno, Nova Science Publishers (2004)
[18]
a review on phase field models.
L-Q Chen, Annual Review of Materials Research, Vol. 32: 113-140 (2002)
[19]
Phase-field models for
microstructure evolution
N. Moelans, B. Blanpain, P.Wollants, Calphad, Vol. 32: 268-294 (2008)
[20]
An introduction to phase-field
modeling for microstructure evolution
I. Steinbach:Phase-field models in Materials Science "Topical Review, Modelling Simul. Mater. Sci. Eng. 17
(2009)073001
S.G.Fries, B.Bttger, J.Eiken,I.Steinbach:Upgrading CALPHAD to microstructure simulation: the phase-field
method, Int.J.Mat.Res 100(2009)2
R. Qin and H. K. D. H. Bhadeshia, a critical assessment of the phase field method
[21]
, 2010, published in
Materials Science and Technology.
A.A. Donaldson et al., Diffuse interface tracking of immiscible fluids: Improving phase continuity through free
energy density selection
[22]
, 2011, published in the International Journal of Multiphase Flow.
References
[1] WJ. Boettinger et al. Annual Review of Materials Research Vol. 32: 163-194 (2002) (http:/ / arjournals. annualreviews.org/ doi/ abs/ 10.
1146/ annurev. matsci.32. 101901.155803)
[2] R. Folch et al. Phys. Rev. E 60, 1734 - 1740 (1999) (http:/ / prola. aps. org/ abstract/ PRE/ v60/ i2/ p1734_1)
[3] A. Karma et al. Phys. Rev. Lett. 87, 045501 (2001) (http:/ / prola. aps. org/ abstract/ PRL/ v87/ i4/ e045501)
[4] T. Biben et al. Phys. Rev. E 72, 041921 (2005) (http:/ / link. aps. org/ doi/ 10. 1103/ PhysRevE.72. 041921)
[5] [5] G.J. Fix, in Free Boundary Problems: Theory and Applications, Ed. A. Fasano and M. Primicerio, p. 580, Pitman (Boston, 1983).
[6] J.S. Langer, Models of pattern formation in nrst"order phase transitions, in Directions in Condensed Matter Physics p. 165, Ed. G. Grinstein
and G. Mazenko, World Scientinc, Singapore, (1986).
[7] J.S. Langer, Rev. Mod. Phys. 52, 1 (1980) (http:/ / prola. aps. org/ abstract/ RMP/ v52/ i1/ p1_1)
[8] A. Karma and W.J. Rappel Phys. Rev. E 57, 4323 - 4349 (1998) (http:/ / prola. aps.org/ abstract/ PRE/ v57/ i4/ p4323_1)
[9] P.C. Hohenberg and B.I. Halperin, Rev. Mod. Phys. 49, 435 (1977) (http:/ / prola. aps.org/ abstract/ RMP/ v49/ i3/ p435_1)
[10] [Yue, P., Zhou, C., Feng, J.J., 2007. Spontaneous shrinkage of drops and mass conservation in phase-field simulations. J. Comp. Phys. 223,
1"9.]
[11] A.A. Donaldson et al., IJMF 37, 777-787, 2011 (http:/ / dx. doi. org/ 10. 1016/ j. ijmultiphaseflow. 2011. 02. 002)
[12] G. B. McFadden et al., Physica D 144, 154-168 (2000) (http:/ / dx. doi. org/ 10. 1016/ S0167-2789(00)00064-6)
[13] D. Jacqmin, J. Comput. Phys. 155,96-127 (1999) (http:/ / www. ingentaconnect. com/ content/ ap/ cp/ 1999/ 00000155/ 00000001/ art06332)
[14] R. Bentez and L. Ramrez-Piscina Phys. Rev. E 71, 061603 (2005) (http:/ / dx. doi. org/ 10. 1103/ PhysRevE. 71. 061603)
[15] http:/ / www. iwi. hs-karlsruhe. de/ ~nebr0001/ ice/ nestler/ index. php?id=113
[16] http:/ / matforge.org/ mmsp
[17] http:/ / web.access.rwth-aachen.de/ MICRESS/
[18] http:/ / arxiv. org/ abs/ cond-mat/ 0305058
[19] http:/ / arjournals.annualreviews.org/ doi/ abs/ 10. 1146/ annurev. matsci. 32. 112001. 132041?journalCode=matsci
[20] http:/ / www. sciencedirect.com/ science?_ob=ArticleURL& _udi=B6TWC-4R7M8WV-1& _user=635991& _rdoc=1& _fmt=&
_orig=search& _sort=d& view=c& _acct=C000059613& _version=1& _urlVersion=0& _userid=635991&
md5=285808fe3ea10c93f08433bec240e298
[21] http:/ / www. msm. cam. ac.uk/ phase-trans/ 2010/ PHreview. html
[22] http:/ / www. sciencedirect.com/ science/ article/ pii/ S0301932211000474
Article Sources and Contributors
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Article Sources and Contributors
Phase field models Source: http://en.wikipedia.org/w/index.php?oldid=570287024 Contributors: 2001:690:2180:101:446:9CA8:9FF3:A398, Aiden Fisher, Aitias, Cenna, Compsonheir,
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