phase field methods for simulating ferroelectrics and
TRANSCRIPT
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Phase field methods for
simulating ferroelectrics and other
materials
A. Renuka Balakrishna,
University of Minnesota,
Department of Aerospace Engineering and Mechanics
J.E. Huber
University of Oxford,
Department of Engineering Science
Acknowledgements: Craig Carter, MIT, Yet-Ming Chiang, MIT, Ingo Muench KIT, Chad Landis, UT Austin, Richard D James, University of Minnesota
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Idea of Phase field models
To model the interface between “phases” by a continuous variation of an order parameter
To model the variations of composition etc. within an interface
To track a moving interface
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Applications
• Solidification of pure substances and alloys• Solid-state phase transformations• Coarsening of precipitates• Grain growth• Twinning and domains in multiferroics• Crack growth (as continuum damage)• Dislocation dynamics
Battery materialsFerroelectric materials
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Simple ExamplePhase A Phase B
1 1
Assume a free energy of the form:
( , , , )
The dependence should be even for symmetry.
The simplest case is: 2
( )2
f
2d
( ) d2 d
A f xx
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Ginzburg-Landau equation
2
2
d d
d d
f
x
Giving:
1
To minimise consider variation of 2
2
d dd
d d
fA x
x
Minimise by relaxation (or assume linear kinetics)
The celebrated Ginzburg-Landau equation
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Simple Example
We still need to specify the free energy, ( )f
For example:
2 2
( ) 1 1f E
Then our evolution law becomes:
2
3
2
d4
dE
x
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Phase boundaryPhase A Phase B
1 1
Position
Ph
ase
Phase A
Phase B
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Stable nucleusPhase A
1 1
Position
Ph
ase
Phase A
Phase B
Phase A
Phase B
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Unstable nucleusPhase A
1 1
Position
Ph
ase
Phase A
Phase B
Phase A
Phase B
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Balance of configurational forces
balance of configurational forces in strong form
power density expended across body surface
power density expended by internal re-ordering of atoms (dissipation)
power density expended due to external sources
Fried & Gurtin (1993,1994), Gurtin (1996):
If the free energy depends on an independent order parameter there is need for a system of
configurational forces that are work conjugate to the order parameter
E. Fried & M. E. Gurtin: Physica D (68) 326-343, 1993. ; M. E. Gurtin: Physica D (92) 178-192, 1996.
ds dv = 0V V
ξ n π γ balance of configurational forces in weak form
,γ
,ξ n
,π
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Application: nanoscale ferroelectric crystal
dielectric
polarization
paraelectric
polarization
ferroelectric
polarization P0
cubic unit
cell
tetragonal
unit cell
e.g. barium titanate
(BaTiO3)
ferroelectric materials
are paraelectric above
the Curie temperature
P0
P0
Ti
Ba
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Multiple stable states in BT
The Polarization vector Pis a natural choice for the
order parameter
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Typical microstructures in BaTiO3
(~ 10μm)
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Balance of configurational forces
balance of configurational forces in strong form
power density expended across body surface
power density expended by internal re-ordering of atoms (dissipation)
power density expended due to external sources
Fried & Gurtin (1993,1994), Gurtin (1996):
If the free energy depends on an independent order parameter there is need for a system of
configurational forces that are work conjugate to the order parameter
E. Fried & M. E. Gurtin: Physica D (68) 326-343, 1993. ; M. E. Gurtin: Physica D (92) 178-192, 1996.
ds dv = 0V V
ξ n π γ balance of configurational forces in weak form
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Equations to be solved
Mechanical equilibrium
Electrical equilibrium
Equilibrium of configurational forces
Definitions
Second Law
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Formulation for finite element solution
with
and
and we are assuming kinetics of the following form for the evolution of the order parameter
It remains to specify the constitutive relationship. i.e.
-
with scalar constant
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Free Energy expressionfollowing Su & Landis (2007) a suitable form of electric enthalpy is
elastic properties, piezoelectric coefficients
spontaneous polarization
dielectric permittivity
domain wall thickness
Y. Su & C. M. Landis: J. Mech. Phys. Solids (55) 280-305, 2007.
8
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Outline of the talk
18
Ferroelectrics
Battery materials
Light-interactive materials
John E. Huber
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Vortex patterns greatly enhance memory storage density
19
Naumov et al., Nature, 432, 2004
Hayward et al., Ferroelectrics, 255, 2001
Chang, Gregg et al., Nano
Lett., 13, 2013
Wachowiak et al., Science,
298, 2002Gomez, Chapman et al., J.
Appl. Phys., 85, 1999
Ferromagnets Ferroelectrics
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Vortex patterns are favorable at small length scales
20 Balakrishna and Huber, Appl. Phys. Lett., 106, 2015
x1
x2
Vortex patterns
Random start
Vortex patterns
Type II
Complex patterns
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21
Balakrishna and Huber,
Smart Mat. Struc., 25, 2016
Balakrishna, Huber and Landis,
Smart Mat. Struc., 23, 2014
Energy HarvestersNano-actuators
Phase-field model as a design-tool
Memory elements
Balakrishna, Muench, Huber,
Phys. Rev B, 93, 2016
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22
Ferroelectric actuators generate strains larger than
piezoceramics
Balakrishna, Huber and Landis, Smart Mat. Struc., 23, 2014
45nm
15nm
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23
Ferroelectric actuators generate strains larger than
piezoceramics
Balakrishna, Huber and Landis, Smart Mat. Struc., 23, 2014
45nm
15nm
250nm
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Outline of the talk
24
Ferroelectrics
Battery materials
Light-interactive materials
W. Craig Carter
Yet-Ming Chiang
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Crystallographic texture of battery materials can
significantly affect its properties
25
Nie, Yassar et al., Nano Lett., 15, 2015Li, Chueh et al., Adv. Func. Mat., 25, 2015
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0 1
Computing evolution of microstructure and
crystallographic texture
26
c = 0
c = 1
HexagonalSquare Square
Balakrishna and Carter, Phys. Rev. E, 97, 2018
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Crystalline electrodes contain grain boundaries and
edge-dislocation defects
27
0 1
Triple-
junctionEdge dislocation
Grain boundary
Grain
Balakrishna, Chiang and Carter, Under review,
arXiv:1806.06890
Balke et al., Nature nanotech., 5, 2010Ramana et al., J. of Power Sources 187, 2009
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Li-intercalation induces grain boundary migration
28
Phase-field image Peak-marker image Distortion map
0 1 0 1
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Electrochemical cycling accelerates
grain growth in electrodes
29
Cycled(Paired set)
Average grain size (Before)
Balakrishna, Chiang and Carter, Under review,
arXiv:1806.06890
After
Not cycled(Paired set)
Not cycled(Control set)
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Electrochemical cycling makes electrodes brittle
30
Handwerker and Cahn,
MRS Proc. Archive, 106, 1987.
Grain-size enhancement
YSZ
S.-W.Kim et al. J. Am. Ceram. Soc., 94, 2011
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Outline of the talk
31
Ferroelectrics
Battery materials
Light-interactive materials
Richard D. James
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Light induces actuation mechanisms in molecular materials
Medishetty, Naumov, Vittal et al., Chem Mater., 27, 201521
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Molecular arrangement is transformed
in the presence of light
Medishetty, Naumov, Vittal et al., Chem Mater., 27, 2015 Balakrishna and James, ongoing research
22
[A]Variants
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Outline of the talk
34
Ferroelectrics
Battery materials
Light-interactive materials