Microsoft Powerpoint Chiu Nsf Cmmi Workshop Hawaii 22jun09.pptx
UNIVERSITY OF
SO
S UTH
O
CAROLINA
UTH
Heterogeneous
Functional
Materials
Epoch
“Physics Based Nano-Structure Design and
Synthesis of Heterogeneous Functional
M
i
ater als for
l f
E
Energy S
S
”
ystems
an
Energy F
Ener
r
gy F ontier Resear
r
ch C
ontier Resear
enter
ch C
Wilson K. S. Chiu
Associate Professor of Mechanical Engineering
Associate Director for Research, CGFCC
wchiu@engr.uconn.edu
Ph
i
ys cs B
d
ase
Nano-Structure Design
and Synthesis of
y
Heterogeneous Functional
Materials For Energy Systems
“The objectives of the present program will be the establishment of basic
understanding, generation of physical data, and formulations of theory and
computational methods to provide a fundamental foundation for the
conceptual design
, simulation and fabrication of nano
-structured
heterogeneous materials for energy systems. The principle goal of this work
at the fundamental level is the creation of new revolutionary materials,
especially the creation of nano-synthesis concepts and processes that
control the nanostructural configurations and interfaces (physics and
geometry) of the active phases. With the advent of new computational and
analysis methods from multiphysics to electronic scale, new understandings
of nano
-
nano composite concepts
concepts new
,
supporting
supporting experimental tools
, and
and new
additive fabrication concepts that directly connect theory to material
placement (now approaching nano-resolutions), we believe that this new
horizon may be within our grasp.”
“Science Based Nano-Structure Design and Synthesis of
Heterogeneous Functional Materials for Energy Systems”
an Energy Frontier Research Center
Research team: led
Research team:
by U
by U. South
. South Carolina
• Ken
Ken Reifsnider (
Reifsnider NAE) + 4 faculty
+ 4 facult
• Moe
Moe Khaleel
Khaleel, PNNL
, PNNL
• T.
T Brinkman, SRNL
NC State
R
apid
Rapid Pr
ototyping
Pr
R
esearc
Resear h
ch Group
Gr
• Denis Cormier,
Denis Cormier NC State/RIT
• Bob
Bob McMeeking
McMeeking, (NAE) UCSB
, (NAE) UCSB
• Emily Carter, (
Emily Carter, (NAS)
NAS) Princeton
Princeton
• A i
n l
il Vi
rkar
k
(NAE)
,
U Ut
.
h
a
• Meilin Liu,
Liu, GaTech
GaT
Materials Science & Engineering
• Wilson Chiu,
Wilson Chiu, UConn
UConn
Physics Based Nano-Structure Design and
UNIVERSITY OF
Synthesis of Heterogeneous Functional
SOUTH CAROLINA
Materials for Energy Systems
“Heterogeneous Fu
“Heterogeneous F nctional Material Sy
u
stems”
nctional Material Sy
Material sy
Material stem = functional
sy
de
stem = functional sign of material
de
constitu
constit ent
u
s
ent & microstructu
microstruct re
u
– Examples:
– PEM & SOFC Fuel cells / electrolyzers:
y
– Phase change materials (heat storage):
– Batteries / electrochemical storage:
– Chemical storage
(hydr
ogen
(hydr
):
ogen
Ken Reifsnider
“Material State Changes in Heterogeneous
Material Systems:
UNIVERSITY OF
Multiphysics Foundations for
SOUTH CAROLINA
Design Durability
,
a
nd
and Prognosis”
“Heterogenous functional materials” -
material systems
, not ‘
ordinary composite
materials
materials !’
!
Functional interaction determines their properties and behavior:
H(properties & behavior) = C(A, B, ABif, ABint, ABenviron.,…)
functional interactions may involve transport of
A
mass, momentum, energy, charge, electrons, holes,
B
vacancies, …
environments and
surfaces
surfaces are
typically
involved
properties generally depend on size, shape,
configuration, connectivity, …
heterogeneous materials are not
defined until they are fabricated
Material system
Material sy
= functional
design of material
de
Heterogeneous
constitu
constit ent
u
s
ent &
Ken Reifsnider,
Functional
Department of Mechanical Engineering
Materials
microstructu
microstruct r
u e
r
University of South Carolina
Epoch
Physics
y
Based Nano-Structure Design
g
and Synthesis of Heterogeneous
Functional Materials For Energy Systems
Material
system
requirem
t
nctional behavior
Material
system
i
nctional behavior
Material
system
i
nctional behavior
en s
Concept – nano
Funct
requirements
Funct
requirement
Funct
Concept
‘nano’
Geometry, connectivity, size, shape,
morphology, surfaces / interfaces…
As a result of this program
D t
e
i
erm
d
ne f
rom multi
lti
l
-sca e
physics
What should this picture look like?
• Edisonian method – trial
trial f
, ail
fail f
, ix
fix
no systematic
foundation for creative improvement (time, $); unlikely
the optimum
• Physics based – create new science foundation for
nano-synthesis (and manufacturing) with rapidly
developin
p g additive
g
methods; s
; ystematic creation
y
of
radical new material designs and performance; new vista
for heterogeneous functional materials science and
technology
Physics Based Nano‐Structure Design and
Synthesis of Heterogeneous Functional Materials
UNIVERSITY OF
SOUTH CAROLINA
for Energy
gy Sys
y tems
The Research Enterprise System (RES)
I.
Provides a virtual collaboration space to enable “bridging” between the creation of
NSHFM and
their s
imulation
simulation
II.
Hosted Platform for all project participants will be designed to feature
I.
Electronic communication for group members including informal exchange
on a
group bulletin board
f
or
for “hot topics”
topics posted
as
as discussion
discussion threads
II.
Group calendar and tracking for teams and overall project goals
III.
Easy sharing of incremental and mid-stage outcomes through central FTP
file storage
IV.
Search and retrieval of all centrally stored data using creator-specified
tagging
V.
Viewers to see results outside of codes in which they were generated
VI.
Archiving of secure electronic communications
III.
RES w
ill
will provide
p
rimary
primary documentation of
of the entire systematic
methodology
for
the
creation of new NSHFM
Science Based
Based Nano-
Nano Structure Design
Design and
S
ynthesis
Synthesis of
Heterogeneous Functional Materials For Energy Systems:
Nanomanufacturing
100 nm
Figure II.3.4
Chen, Cormier:
(USC, NC State)
TPB
500 nm
e O2-
O2-
e
e
O2-
O2-
O2-
Figure II.3.1
Bimodal porous
e
O2- e
structure.
10 nm
O2-
O2-
O2-
O2-
e
O2- e
e
e
O2-
O2-
O2-
O2-
e
e
O2-
O2-
O2-
O2-
e
e
O2- e
Electrolyte
Pt Electrolyte
MIEC
Electrolyte
Pt/YSZ
(a)
(b)
(c)
Figure II.3.3: SOFC microstructure controlled by combination of freeze-drying and infiltration: (a) and (b)
pore channels created through freeze-drying; (b) and (c) nanosized network prepared from infiltration and firing
and (e) the microstructure of a single cell SOFC.
Science Based
Based Nano-
Nano Structure Design
Design and
S
ynthesis
Synthesis of
Heterogeneous Functional Materials For Energy Systems
Anil V
irkar:
V
(Utah)
Science Based
Based Nano-
Nano Structure Design
Design and
S
ynthesis
Synthesis of
Heterogeneous Functional Materials For Energy Systems
Emily Carter:
(Princeton)
“The open
shell
shell 3d- and 4
f
4f-electrons of
the
transition metal or lanthanide ions are des-
cribed incorrectly by density functional
theory with generalized gradient approximation (DFT-GGA), because their
approximate exchange energies do not exactly cancel the spurious Coulomb
repulsion of each open-shell d-electron with itself, leading to the so-called
“self-interaction error (SIE)”. The consequences of the inexact cancellation
are not
just quantitative but qualitative failure
failure, e g
. ., with semiconductors
sometimes predicted to be metals (e.g., NiO and FeO). This class of
materials is referred to as strongly correlated, and cannot be described
properly in a static mean field theory, such as DFT. “
Science Based
Based Nano-
Nano Structure Design
Design and
S
ynthesis
Synthesis of
Heterogeneous Functional Materials For Energy Systems
Solid Wall
Solid
Traditional T
Traditiona
PB
l T
(a)
(a
(b
( )
b
Flux Interface
New method a
od ll
l o
l ws ele
el ctroc
c
hemi
e
c
mi all
l y
l
f
y
y
(See Fig. 1
(See
d
Fig. 1 )
d :
acti
c ve
ti
bou
o ndaries
i
to be
p
laced
e on
H
obst
ob
acle
st
s in
acle
a
s in
n ad
a
ho
n ad
ck
ho
ma
ck
nne
ma
r a
nne
s
r a
H
Flux
2
TPB dictate
TP
s
B dictate in SEM (See
Fig. 1
in SEM (See
c
Fig. 1 )
c
i
f
i
ed
2
ec
N
p
N
&
S
&
H O Fl
O F u
l x
ns
Imperm
Impe
eable Ob
rm
sta
eable Ob
c
sta le
2
O,
le
O, 2
i
o
So
Wilson Chiu:
, H
r
at
l
i
2
d
H
ent
W
ent
c
al
on
l
C
Open
Ope
Do
mai
Do
n
mai
(UConn)
Y
Reifsnid
Reifsn
er
id
et
e . al.
t
20
. al.
05
20
TPB at Ni
N -
i Y
-
SZ
Y
Solid Wall
Solid Wa
int
i
er
nt
f
er aces
X
aces
L
(c)1
(d) 1
0 .1 4
0 .1 4
0.8
0 .1 2
8
0.8
0 .1 2
8
H
H
0 .1
2
1
2
1
2
1
M
0 .1
M
M
0.6
o
ol
o
l
0.6
e F
l
e
e F
0 .0 8
Fr
/
H
0 .0 8
/
H
/
H
y
r
y
act
y
a
y
c
0.4
0 .0 6
0.4
0 .0 6
t
i
i
o
i
o
o
n
n
n
0 .0 4
0 .0 4
4
0.2
0.2
0 .0 2
0 .0 2
2
0
0
0
0 .2
0.4
0 .6
0 .8
1
0
0 .2
0.4
0 .6
0 .8
1
x / L
x / L
(a) SEM image of Ni-YSZ anode microstructure showing TPB locations [II.2:60] (b) Single pore LBM model
used to compare boundary condition methods; (c) H2 mole fraction with the pore surface being
electrochemically-active; (d) H2 mole fraction using the pore surface and x/L=1 as electrochemically active
boundaries.[II.2:61]
Science Based
Based Nano-
Nano Structure Design
Design and
S
ynthesis
Synthesis of
Heterogeneous Functional Materials For Energy Systems
Meilin Liu:
2
(GA TECH)
1
1 0 m
m
( a )
(b)
( c )
8 8 5
3 1 6
8 5 0
5 7 0
( d )
3 7 0
9 2 0
Y S Z
( 2 )
6 6 0
( 1 )
M n 1 . 5 C r 1 . 5 O 4
I
ntensity, a.u.
S r C r O 4
3 0 0
5 0 0
7 0 0
9 0 0
1 1 0 0
R a m a n s h i f t , c m - 1
Figure II.5.1: (a) Optical micrograph and (b) SEM image of a patterned LSM cathode (on YSZ) exposed to Cr-containing vapor at 625ºC
Fi
for 2 g
4 h u
rs. re
The R 1.
aman (a
map )
(c) f Op
rom t tical
he area i
ndi micr
cated in
og
(a) s
rap
hows the i h
nte
nsiand
ty of the (b
885
)
cm-1 SEM
SrCrO peak seen in the reference Raman
4
image of a
spectrum shown in (d). Spectra (1) & (2) are from the point
poi s
nt indicated in (a).
patterned LSM cathode (on YSZ) exposed to Cr‐containing
vapor at 625ºC for 24 hrs. The Raman map (c) from the
area indicated in (a) shows the intensity of the 885 cm‐1
SrCrO4 peak seen in the reference Raman spectrum shown
Science Based
Based Nano-
Nano Structure Design
Design and
S
ynthesis
Synthesis of
Heterogeneous Functional Materials For Energy Systems:
Characterization
Air outlet
e
Chen, Chiu:
Ai
A r inlet
r in
Figure II.4.4
Figure II.4.3.2
(USC, UConn)
LSCF
LS
Mechanic
n al loading sy
s st
y em
CGO
YSZ
Ac
A t
c ive
i
a
ve n
a od
n
e
Fuel outlet
Fuel ou
Anode support
Ceram
Cera i
m c tube
c
Fuel
Fue in
i l
n et
e
Ceram
Cera i
m c tube
c
MIP
XCT
XC
0.01
0.1
1
10
Pore size
siz (micron)
Figure II.4.2 (a) pore size distribution (b) reconstructed SOFC anode geometry (9.5 nm3).
Physics Based Nano-Structure Design and
UNIVERSITY OF
Synthesis of Heterogeneous Functional
SOUTH CAROLINA
Materials for Energy Systems
Grand Challenge:
Gr
• Wh
W at
a
t should
should thes
the e picture
e pict
s
ure look like?
look lik
• Wh
W
Wh d
y
th
o
ey look lik
k
k like
k lik they
th do
d ?
• How
Ho do they control properties
w do they control propertie and functional
s
beha
b
vior?
eha
• How
Ho can w
w c
e
an w drive their conception, de
driv
sign and
e their conception, de
synthes
synthe is with the physics that make
the phy
s
sics that make them
functional?
Ken Reifsnider
