Computational Crystal Plasticity

MSE 991 Special Topic:
Computational Materials Science

Part II
Yue Qi
Philip Eisenlohr
Chemical Engineering and Materials Science

Michigan State University
1
contact
• eisenlohr@egr.msu.edu
• +1 517 432-4506
• room 3520
2
introduction
materials in structural applications
3
introduction
deformation in manufacturing
4
introduction
http://www.autoform.com/en/glossary/springback/
deep drawing
5
introduction
spinning
6
introduction
roll forming
7
introduction
deformation in service
8
introduction
deformation in service
9
introduction
beneficial mechanical properties
• strength / creep resistance
• ductility
• toughness
• fatigue resistance
10
introduction
materials have multiscale hierarchy
11
introduction
the challenges: polycrystallinity
033905-5 Diffraction contrast tomography Rev. Sci. Instrum. 80, 033905 !2009"
FIG. 7. Image processing steps for the completion of the grain boundaries
not visible in PCT. "a! Shows the original PCT image after median filtering
and contrast enhancement. One grain boundary is not visible and shall be
completed. First, the grain boundaries are labeled semiautomatically as far
as visible "b!. The overlay of the slimmed labeled grain boundaries with the
DCT image "c! shows that some DCT grains extend over the grain bound-
FIG. 5. "Color online! Rendition of the 3D grain structure in a cylindrical
10.1063/1.3100200 aries. Those parts have to be removed "d! before the DCT image can be used
beta-Ti specimen containing 1008 grains, as obtained by the DCT process- as marker image for the watershed algorithm. "e! The missing grain bound-
ing route described in this paper. ary was completed. Note that the originally labeled grain boundaries remain
unaffected by the algorithm. The accuracy of DCT was determined from the
completed network of grain boundaries and the DCT data "f!. "The average
error for the grain shown in this figure is 4.1 voxels or 2.3 "m!.
monochromator with a relative bandwidth of 10−3!. The
grain map was reconstructed using the data processing route 12
described in this paper. A 3D rendered view of the resulting B. Image processing and segmentation
introduction
the challenges: microstructure
• ferritic–martensitic steel
• Al-4%Cu
• Mg-5%Zn
• Ni-base alloy
13
introduction
(a)
the challenges: deformation mechanisms
• dislocation slip • dislocation structure • mechanical twinning /

evolution displacive transformation
T H E C O N C E P T O F C RY S TA L D I S L O C AT I O N S 9
(a)
(b)
Fi
si
(b
do
to
d
an
10.1016/j.msea.2010.02.041
o
st
(b)
re
st
p
(c) re
re
T
F i g. 1.6. (a) A TEM picture of dislocation structure in pureFig.single crystal BCC
5. EBSD map of steel LG (average grain size 50 !m) tensile deformed to 0.3 al
molybdenum deformed at temperature 278 K (courtesylogarithmicof L.strain. L. Diffraction
Hsiung).
axis; IPF: inverse pole figure).
pattern quality map (a), TA-IPF map (b) (TA: tensile
14 re
M
(b) Dislocations formed bundles (braids) in single crystal copper deformed at
introduction
hierarchical modeling
15
introduction
hierarchical modeling
gime extrac
10.1115/1.3183783
Preußner e
which allow
alloys by m
tems, with a
Their mode
related to
Ohashi et a
model the
ties of meta
hardening l
according t
tion loop in
!97". Using
able to repr
function of
Fig. 1 Hierarchical multiscale modeling of the plasticity in- crystal, Gro
volving three characteristic length scales model
16 of K
introduction
the plan…
reading
Tuesday Thursday Friday Lab homework
assignments
Bulatov, Cai: DDD mobility tensor,

Computer simulation Basic idea of discrete Long-range elastic
topological updates,
of dislocations dislocation dynamics field of edge
Mar 24 Groh, Zbib: Advances (DDD), spatial
inputs from atomistic
dislocation from 2D
scales, stress-field
in DDD and multi- discretizations MD
calculations
scale modeling
Roters, Eisenlohr,
Bieler, Raabe: Continuum mechanical Flexible and modular DDD of Frank–Read
Crystal Plasticity Identify strongest FCC
Mar 31 Finite Element
background of finite setup of crystal source, forest
dislocation interaction
strain crystal plasticity plasticity simulation interaction
Methods in Mater.
Sci. and Eng.
Constitutive Phenomenological consult / improve

Install and familiarize
Apr 7 descriptions of crystal approaches,
with DAMASK
DAMASK
plasticity Dislocation mechanics documentation
Elasto-plastic
decomposition, lattice orientation
Polycrystal plasticity, single crystals and bi-
Apr 14 configurations,
grain interactions crystals under tension
evolution in bicrystal
numerical solution deformation
strategies
17
introduction
the plan…
reading
Tuesday Thursday Friday Lab homework
assignments
Dependence of
Single-point, mean- Grain aggregate
Homogenization strength on
Apr 21 schemes
field, interaction, full- deformation with
composition in two-
field orientation shuffling
phase polycrystal
Apr 28 Finite element method Spectral method Sheet metal forming
Performance
Spectral methods for Spectral methods for
comparison: 
Bonus strong property strong property
spectral and finite
contrast contrast
element method
Finals to be decided…
18
THE CONCEPT OF CRYSTAL DISLOCAT
discrete dislocation
(a) dynamics (b) (c)
F i g. 1.4. (a) A perfect simple-cubic crystal. (b) Displacement of two half-crystals

along cut plane A by lattice vector b results in two surface steps but does not alter
what is a dislocation?
the atomic structure inside the crystal. (c) The same “cut-and-slip”
b procedure b
limited to a part of cut plane A introduces an edge dislocation
A
⊥. A
(linear) boundary of a plane 7 S N O I TA C O L S I D L AT S Y R C F O T P E C N O C E H T
through which
B atoms have been B
dislocated
(a) (b)
b b
• dislocated in-plane b Fig. 1.4. (a) A perfectAsimple-cubic crystal. (b) ADisplaceme
(conservative) along cut plane A by lattice vector b resultsbin two surface
the atomic structure inside the crystal. (c) The same “cu
limited to a part of cut plane A introduces an edge disloc
)c( )b(
B
slatsyrc-flah owt fo tnemecalpsiD )b( .latsyrc cibuc-elpmis tcefrep A
(a) (b)
retla ton seod tub spets ecafrus owt ni stluser b(c)
rotcev ecittal yb A enal
erudecorp ”pils-dna-tuc“ emas ehT )c( .latsyrc eht edisni erutcurts
F i g. 1.5. (a) An edge dislocation created by inserting
.⊥ noitacoalshalf-plane
id egdebna secuofdoratoms lp tu(b)
tni A enaB. c foAtrap a
screw dislocation
• dislocated created by a “cut-and-slip” procedure in which the slip vector
out-of-plane
(non-conservative)
is parallel to the dislocation line. The slipped area of the cut plane is shown in
dark gray and the un-slipped area is shown in light gray. The dislocation line is
b
marked by the solid line. (c) A curved dislocation
b (a) line with an edge(b) orientation
at one end (on the left) and a screw orientation at the other end (on the right).
Fig. 1.5. (a) An edge dislocation created by inserting
19 a half-p
(a) dynamics (b) (c)
F i g. 1.4. (a) A perfect simple-cubic crystal. (b) Displacement of two half-crystals

along cut plane A by lattice vector b results in two surface steps but does not alter
geometrical characterization of dislocations
the atomic structure inside the crystal. (c) The same “cut-and-slip” procedure
limited to a part of cut plane A introduces an edge dislocation ⊥.
• Burgers circuit • Burgers vector
B
b
b
(a) (b) (c)
F i g. 1.5. (a) An edge dislocation created by inserting a half-plane of atoms B. (b) A

screw dislocation created by a “cut-and-slip” procedure in which the slip vector
is parallel to the dislocation line. The slipped area of the cut plane is shown in
dark gray and the un-slipped area is shown in light gray. The dislocation line is
marked by the solid line. (c) A curved dislocation line with an edge orientation
at one end (on the left) and a screw orientation at the other end (on the right).
20
discrete dislocation dynamics
• Burgers circuit
dislocation
line sense
21

T H E C O N C E P T O F C RY S TA L D I S L O C AT I O N S
• Burgers vector conservation B
b1
p
b3 b2
Burgers circuit q and p
enclose the same
dislocation:
!3
!2
A
b1 = b2 + b3
!1 P
C b1 q
F i g. 1.8. The larger circuit p on cross-section B encloses two smaller ci

22 ξ merg
each of which encircles a single dislocation. Dislocations ξ 2 and 3
• Burgers vector conservation B

b1
p
b3 b2
adopt outward-pointing
line sense at
dislocation node:
!3
!2
N A
X
bi = 0
i !1 P
C b1 q
23
dislocation character
• edge type
• mixed type
• screw type
dislocation
line sense
Burgers
vector
direction
24
LIVINGSTOK: THE DEiYSlTY AND DISTRIBUTION OF DISLOCATIONS 231
dislocations with densities between 7 x lo3 and
5 x 104/cm2, so that the total initial dislocation
densities ranged from lo4 to about 105/cm2.
The dislocation densities observed in the various
deformed crystals are plotted against shear strain and
basic idea of DDD shear stress in Pigs. 3 and 4. To calculate shear strain
and shear stress, lattice rotation w-as assumed only
for crystals of orientation 1. Included are data for
deformed polycrystalline copper obtained by Baileyol)
compute and follow the dynamics
by transmission electron microscopy. His tensile
of dislocation line network

*IA +02A
NIB N&28
ZIG + 2c
TENS l LE ST i A l N -PERCENT -10 a 3A

oPOLYCRYSTAL
FIG. 2. Tensile stress-strain curves. Points indicate

• insight into origin of
where tests were interrupted and specimens were re-
moved from the machine for a study of their dislocation
structure.
dislocation patterning
Dislocation densities
http://engr.unr.edu/~yjiang/jixi_zhang.html
In the undeformed crystals, many of the dislocations
were •in evolution
subboundaries mechanisms
(with misorientations of of
l-10 min) outlining subgrains 0.3-3 cm in size.
Within
dislocation
the subgrains
structure
were scattered individual
‘O”/
• relationship between
/
dislocation structure and
strength(BAILEY1
10.1016/0001-6160(62)90120-7
10.1007/s11661-009-9863-8
RESOLVED SHEAR STRESS-KG / MM2
FIG. 4 . Average dislocation density vs. resolved shear

stress.
stress values were halved and his tensile strain values 25

basic idea of DDD
compute and follow the dynamics

of dislocation line network
• spatial discretization
• driving forces
• mobility
• topological changes
26
spatial discretization
• eigenstrain field
• front tracking
dislocation
27
two-dimensional spatial discretization
• assumption of straight
dislocation lines —>
points on plane
• positive / negative
Burgers vector or line
sense
• multiple slip
b1 b2
b3
28
two-dimensional spatial discretization
advantages drawbacks
• smaller amount of data • only one dislocation

character
• easier to implement
• limited slip system
• much faster interaction / reaction
products
• easy visualization
• cutting
• jog formation
• no curvature effects
• dislocation sources?
29
three-dimensional spatial discretization
• nodes connected by segments

• linear spline [Bulatov, Zbib, Kubin]
• cubic spline [Ghoniem]
• arc [Schwarz]
30
198 L I N E D I S L O C AT I O N DY NA M I C S
zero Burgers b14 4

vector sum
1
b41
b01
6 b10
0 b03
3
b63
b03 b01
b36 b30 b02 b02
b20
2
b25
b52
zero Burgers
vector sum 5
F i g. 10.1. Dislocation network is represented by a set of nodes (circles) con-

nected by straight segments. bij is the Burgers vector of the directed segment
31
• degrees of freedom
• positions of nodes
• Burgers vectors (connectivity) at
{ri , bij }
node
node
segment
32
• dislocation sources • rapid growth of segment

count
• curved dislocations
• computationally
• dislocation cutting / demanding
reaction products
• topological updates
33
exemplary simulation of
dislocation penetration
through low angle grain
boundary 
(i.e. dislocation mesh)
34
driving force
force acting on a dislocation (segment) by either
@Etot ({ri , bij })

• Energy variation with position fi =
@ri
• Peach–Koehler force
35
driving force
energy of dislocation network
Etot (C) = Eel (C, rc ) + Ecore (C, rc )
• elastic interaction • dislocation core

energy
• non-local
• local
36
∂ 2 R/∂xi ∂xj . b and b ′ are the Burgers vectors at locations x and x′ , respe
Each line integral C is taken over all segments in the dislocation network
!
once. The direction of each line segment is arbitrary but the Burgers vector
be defined with respect to the chosen line direction.
driving force It is easy to see that both the integrand and the resulting integral in eq.
1
are infinite, because the derivatives ∂i ∂j R diverge as ∥x − x′ ∥ → 0. This is
energy ofceptable in anetwork
dislocation numerical implementation. A common approach to get rid
0.5
unwanted singularity is to truncate the integrals in eq. (10.4) so that the int
is set to zero whenever R becomes smaller than some 0cut-off radius1 rc . A
Etot (C) = Eel (C, rc ) + Ecore (C, rc ) 0.5
native"approach, to be followed here, is to replace every R inside eq. (10.4
Ra ≡ R 2 + rc2 [101], i.e.
# #
µ
Eel (C, rc ) = bi bj′ ∂k ∂k Ra dxi dxj′
16π C C
# #
µ
− ϵij q ϵmnq bi bj′ ∂k ∂k Ra dxm dxn′
8π C C
# #
µ ′
+ ϵikl ϵj mn bk bm ∂i ∂j Ra dxl dxn′ .
8π (1 − ν) C C
Obviously, the modified energy reduces to the original see
oneHirthin&the (1982) rc → 0
Lothelimit
“Theory of dislocations”
are two advantages to this approach. First, it completelyforremoves
details the sing
because the derivatives ∂i ∂j Ra become finite and smooth everywhere. Seco
derivatives of Ra can be integrated analytically over straight segments. Thi
37
to closed-form expressions that look very similar to and are as simple as th
driving force
energy of dislocation network
Etot (C) = Eel (C, rc ) + Ecore (C, rc )
• analytic expression for integrals
• (double) sum over straight segments
@Eel
fiel =
@ri
38
elasticity
discrete theory alone.
dislocation dynamics
Suppose that the total energy Etot (C) of an arbitrary dislocation netw
could be obtained from an atomistic model that, in the present context, is re
asdriving Given that the elastic energy Eel (C, rc ) does not account for the th
exact. force
linear interactions in the core, let us define the core energy Ecore (C, rc )
difference between E
energy of dislocation tot (C) and Eel (C, rc ). Thus, the core energy is introdu
network
account for whatever is left unaccounted for in the continuum theory. Fortu
this contribution
Etot (C) = Eel is(C,
usually
rc ) + small andrclocal
Ecore (C, ) (or short-range), and can be wri
a single integral along the dislocation network:
!
Ecore (C, rc ) = Ec (x; rc ) dL(x), (
C
where •Ecdepends
(x; rc ) isonthe energy
local per unit length of the line at point x on the ne
line direction
By comparison, the effect of the elastic interaction is non-local (or long-r
since E•el (C,
from atomistic energy minus elastic
rc ) involves a double integral, as in eq. (10.5). The locality of th
• tension to reduce line length
• torque towards low-energy

directions
39
energy means also that the integrand in eq. (10.15) depends only on
point x on the network.4 Usually, the line direction is spe
direction at dynamics
orientation angles θ and φ.
If we accept that eq. (10.15) holds for an arbitrary dislocation s
drivingthe
force
easiest way to compute the core energy function Ec (θ, φ ; rc )
the atomistic and elastic energies for a set of parallel, infinitely lon
energydislocations
of dislocation of different orientations. This is precisely what we did i
network
Suppose that the core energy function Ec (θ, φ ; rc ) has been cons
on(C)
Etot such=Ecalculations.
el (C, rc ) + EThen the
core (C, rc )core energy for a dislocation consisti
segments is given by the following:
!
Ecore (C, rc ) = Ec (θi−j , φi−j ; rc ) ∥ri − rj ∥,
(i−j )
where the sum is over• all segments

tabulated (i − j ) and
(interpolated) θi − j and φi − j are t
by direction
angles of segment (i − ). When
• jsum rc is chosen
over straight to be comparable to or
segments
the core energy density function is usually positive for all dislocation
Such a positive contribution introduces a force on the nodes that te
the length of the segments. In addition, because Ec usually varies
orientation, it also introduces a torque that tends to rotate the segments
energy orientations (Problem 10.1.1). For the most part, the core energ
40
to the nodal forces has been ignored in line DD simulations, partly
driving force
force acting on a dislocation (segment)
• Energy variation with position
• Peach–Koehler force f PK (x) = ( (x) · b) ⇥ ⇠(x)
41
C
only when x lies on a segment connected to node i. On a given segment
(10.7)
nd andprovide
discrete
(10.8) (10.8) provide
dislocation
analytic analytic
dynamics
∥x − r
expressions ∥ expressionsfor the for the Peach–Koehler
Peach–Koehler
Ni (x) decrease linearly from
= one at nodej i to zero at node j , i.e. (10.10)
to the dislocation
dislocation lines themselves.
N i lines themselves. The physical meaning
(x)
The
,
physical meaning of the of the
∥ri − rj ∥
ehler
ce can beforce can
explainedbe explained by considering
∥x − r ∥ the following thought pro-
driving forceby N considering
(x) = the following
j
, thought pro- (10.10)
nine that the shape Now of the
he shape of the dislocation linea changes
Fig. 10.2(b). dislocation
consider
i
∥riline
virtual changes
− rdisplacement
jby∥ δr(x), byi.e. of
δr(x),
every i.e.point
node every
i by point
δr i
slocation
ne moves its by
shape
δr(x). by In
N ithe
(x)δr limit
n moves by δr(x). In the limit of small δr(x), the corresponding The
to change i , of
as small
shown in
δr(x), Fig.the corresponding
10.2(a).
the
ated
changeelastic
in
ic energy isFig.
in energy
10.2(b).
change
the is Now
in elastic
elastic consider
energy
energy a virtual
from Peach–Koehler
is displacement
force of node i by δri
he line to change its shape
! by Ni (x)δri , as shown in Fig. 10.2(a). The
202 L I N E D I S L O C AT I
!
PK f energy PK
nding change in the elastic is
!
=δE − el = PK−
f · (x) · δr(x) dL(x).
dL(x), (10.11) (10.9)
δEel =
δE el − f (x)C · δr(x)i dL(x).
(x) N (x)δr i (10.9)
C C !
PK
teforce
the PK on
K force to energy
force
node δE to
elisforce
= −
force on node i,C let us
i on f
node (x)i, let
· N us remember
(x)δr
remember that in our model the
i i dL(x), that in our
dr(x) model the
(10.11)
dr2
displacement
re constrained variation to remain straight between every pair of connected nodes.
rained to remainδE straight202 between every
! variation
pair
LINE of connected
DISLOCATION DYNAMICSnodes.
r 1 r2
ne
lastic a shape
el
force
fi = N function
on node
−i (x) for
el Ni (x) for
is
= every PK every node i in such a way that
f node dL(x). N (x) is
ape function i (x) N i iin (x)such a way that Ni (x) 2(10.12) N is
(x) i
nly when x liesδr oni a segment C ! connected to node i. On ra0 given segment r3
n x lies on a segmentδEconnected to node i. On a given segment r0
(x) decreasef linearly el
= − from el one
= dr(x)at PK
f node dr2
i to zero at
dL(x). node j , i.e. (a) (10.12)
ease linearly
stic part of• the from one at node to zero
(x)
i nodal force is equal to the PK force integrated with
i Nati node
(x) j , i.e.
introduce shape δri function r1 C r2 F i g. 10.2. The force on node 2 is com
over all segments connected to nodej i. ∥x − r ∥ Taken together, eqs. (10.12),
N ∥x(x) −=rj ∥ , Peach–Koehler
r1 r2 (10.10)
force on segments 1–2
he
.8)elastic
furnishpart Niof (x)the
expressions = nodal
i
for force
computing
∥r ,
i −is requal
j ∥ the to the PK
elastic force
contribution ofintegrated
ment(10.10) node 2to bythe with
δr2 . As a result of th
Ni.i (x) over all segments ∥r i
r−
connected
0 r j ∥ to node
r
i.3
Takenr0
together,
1–2 and 2–3eqs. r3
(10.12),
is displaced by δr(x) = N2
shown in (b), is equal to one at node
ed
d in
(10.8)Fig. 10.2(b).
furnish Now
expressions consider for a (a)virtual displacement
computing the elastic of
(b) node
contribution i by1 δr to i the
g. 10.2(b). Now consider a virtual displacement of node by
neighboring
i δr nodes
i
and 3. The work
e line
node i. to change its shape
Fig. 10.2. by The
N i force on, node
(x)δr i as shown in
2 is computed Fig.as a10.2(a).
integrating weighted
the PK The
average
force 42ofthe
over theswep
ivative of this
forcediscrete
on node work 2 iswith
dislocation respect
computeddynamics toasδra2 . weighted average of the
ler force on segments 1–2Nand O DA2–3.L RE (a)P RConsider
E S E N TATaIvirtual
O N A Ndisplace-
D FORCES
e that
2 by the
δr2 .internal
As a result stress field,
of this eq. (10.8), is
displacement, eachan point
integral over the entire
on segments
nisnetwork.where
displaced This
drivingσ (x)
by is =
integral
force
δr(x) theNcan local be
(x)δr stress
written
, whereat point
as
thethe x sum
on the
shape of dislocation
line
function integrals
N (x), line,
over b is the Burg
2 2 2
vector,
t, segments
is equal and atξ up
tomaking
one (x)
node is 2the
the local
network,
and tangentlinearly
i.e.
decreases vector to of zero
the dislocation
at two line. Within
nodes non-singular
1 and 3. The continuum
work theory of
performed
stress from the dislocation network
! by dislocations,
the stress is the internal
obtained by stress field genera
σαβ (x) =
by the dislocation σαβ (x; k −
lines themselves canl).be written down explicitly, (10.13)
he PK force over the swept area (shaded). The force on node 2 is
! (k−l)
e of this work with respect µ to δr2 . " #
σαβ (x) = ∂i ∂p ∂p Ra bm ϵimα dxβ′ + bm ϵimβ dxα′
(x; k − l) is the stress8πfield C at point x produced by the straight segment
ghenodeinternal
k andstress
node field,
l and the eq. sum
µ
(10.8), is is an over
! taken integral
all over
segments the entire
in the dislo- % ′
work.
work.This integral can
+ be written for σαβas(x; the sum of
∂i ∂line integrals
− δαβ ∂over a dxk . (10
$
Analytic expressions bkm ϵ− l) have
imk α∂been
βR a derived i[101]
∂p ∂p Rbut
ments making up the 4π(1 −i.e.
network, ν) C
d here to save space.
see Hirth & Lothe (1982)
r to arrive at the final
Equations (10.7)expressions
! and (10.8) for the nodal
provide force,
analytic the line integral
expressions for the
“Theory in Peach–Koeh
of dislocations”
) has to forceσ αβ (x)

be evaluated. =
due to theFortunately, σ (x; k
dislocationthis
αβ − l). integral
lines is to be The
themselves. (10.13)
takenphysical
only over
for details
meaning of
Peach–Koehler (k−l)
force can be the explained by considering
nts connected to node i, because weighting function Nthe i (x)following
is zero thought p
is cess.
−e l)else. This
the Imagine
leadsfield
stress tothatat the
the shape
following
point ofform
x produced the dislocation
forbythe line changes
theelastic force
straight onby
segment node δr(x),i: i.e. every po
e k andxnode on the dislocation
l andel the! sum ! moves
is taken
el
by over
δr(x). Insegments
all the limit in of the
small δr(x), the correspondi
dislo-
Analytic change f =
ofi the elastic
expressions for σαβenergy f
(x;i k(i− −l)j have
is ; k −beenl) , derived [101] but(10.14)
j (k−l)
to save space. !
PK
rrive elat the final expressions for
δE the = −
el nodal force, f (x)the· δr(x)
line dL(x). in
integral (10
ms f (i − j ; k − l) represent the force on node i due to the elastic inter-
i C
43
nodal mobility
contrary to atom motion in molecular dynamics (MD),

mobility of (discretization) nodes in dislocation line dynamics
is
• typically over-damped
• strongly anisotropic
• depends on direction of motion
• depends on line direction ✓
44
nodal mobility
mobility function for over-damped motion
vi = M({fj })
nodal velocity nodal forces
45
nodal mobility
assumption of dislocation drag force
drag
f (x) = B(⇠(x))v(x)
per line length drag tensor
local force equilibrium (no acceleration) X

vj Nj (x)
f drag (x) + f drive (x) = 0 j
drive
f (x) = B(⇠(x))v(x)
46
nodal mobility
weak(er) form of force balance
I
Ni (x)[f drag (x) + f drive (x)] dL(x) = 0
IC
Ni (x)B(⇠(x)) v(x) dL(x) = fi
C
I zX }| {
Ni (x)B(⇠(x)) vj Nj (x) dL(x) = fi
C j
XI
Ni (x)B(⇠(x))Nj (x) dL(x) vj = fi
j |C {z }
X
Bij v j = fi
j
47
exemplary mobility tensor: face-centered cubic
(possible) anisotropy of glide mobility for edge and screw
edge
Be,glide
✓
screw
b
Bs,glide
2 2
Bs,glide cos ✓ + Be,glide sin ✓
48
exemplary drag tensor: face-centered cubic
(strong) anisotropy between glide and climb motion
edge
Be,climb
✓
screw
b
Bs,glide
49
partial dislocation split restricts screw to glide plane
{1 1 1}
50
efficient correction of velocities
• no out-of-plane
component
vi · nij = 0
0 1
• remove normal
X
components vi glide
= @I nij ⌦ nij A vi
j
51
restrict velocity to be normal to segment
B(⇠) / I ⇠⌦⇠
52
2 2
B(⇠) = (Bs,glide cos ✓ + Be,glide sin ✓)(I ⇠ ⌦ ⇠)
B(⇠) = B(I ⇠ ⌦ ⇠)
53
exemplary drag tensor: body-centered cubic
• pure B(⇠) = Bs (I ⇠ ⌦ ⇠)
screw
• mixed B(⇠) = Bglide m ⌦ m + Bclimb n ⌦ n
2 2 2 2 2
Bglide = Be,glide |b ⇥ ⇠| + Bs (b · ⇠)
2 2 2 2 2
Bclimb = Be,climb |b ⇥ ⇠| + Bs (b · ⇠)
54
topological changes
possible reasons
• rediscretization (numerical)
• junction formation (physical)
55
topological changes: example
junction formation in a
low-angle grain boundary
56
bEBdynamics
discrete dislocation := bAB .
3. Deallocate old Burgers vectors bAB and bBA .
topological changes: rediscretization
Conversely, the following algorithm deletes node D between no
elementary topological operators
B D C
A
E
delete node
• add add node
bFig.
AE := 10.5.
bAB andTo improve
bEA := bBA representation of dislocation lines such
bebnecessary
bBE := to add a new node E between A and B or to delet
BA and bEB := bAB
B and C.
• delete
bBC := bBD and bCB := bCD
57
This is because in the regions of high local curvature, it is necessary to discretize
the lines into fine segments, whereas the same is not required in the regions of low
curvature. Let us now consider a slightly more sophisticated approach and demand
that, for any directization node (a node with only two neighbors), the orientations
of two sequential segments connected to the node should not differ too much.
The following algorithm
topological enforcesrediscretization
changes: this requirement by monitoring the area of the
triangle formed by node (N0 ) and its two neighbors (N1 and N2 ). The r1 inputs for r0
this algorithm are lmin , lmax , Amin , and Amax .
algorithm r2
Algorithm 10.5 (remesh)
1. If node N0 has more than two arms, go to 7. Otherwise, find nodes N1 and
N2 connected to node N0 . Obtain positions r0 , r1 , r2 and velocities v0 , v1 ,
v2 of nodes N0 , N1 , N2 .
2. Compute the area of the triangle formed by nodes N0 , N1 and N2 ,
A := ∥(r1 − r0 ) × (r2 − r0 )∥. Compute the rate of change of the triangle
area, dA/dt.
3. If ∥r2 − r1 ∥ < lmax , A < Amin and dA/dt < 0, use Algorithm 10.4 to delete
node N0 , exit.
4. If ∥r1 − r0 ∥ < lmin or ∥r2 − r0 ∥ < lmin , delete node N0 , exit.
5. If A > Amax and ∥r1 − r0 ∥ ≥ lmin , use Algorithm 10.3 to add a new node
between N0 and N1 .
6. If A > Amax and ∥r2 − r0 ∥ ≥ lmin , add a new node between N0 and N2 .
7. If any arm of node N0 is longer than lmax , add a new node in the middle of
the arm.
58
node 0 has n arms. Suppose the decision is made to split node 0 into
and dynamics
a. Assume also that, in this split, node a is entitled to keep arms
the new node 0 retains arms s + 1, . . . , n (Fig. 10.6(b)). The followi
describes how this can be accomplished. For the case s = 1, the spli
topological changes:
equivalentjunctions
to adding a new node on segment 0–1.
elementary topological operators

1 2
... s
1 2
s a
...
• split 0 0
... n ... n
s+1 s+1
s+2 s+2
(a) (b)
Fig. 10.6. Split node 0 into two nodes 0 and a. The new node a inheri
bai := b0i andwhile
bia :=node
bi0 0i keeps . , s remaining arms s + 1 . . . n. Depending o
= 1, . .the
of the sBurgers vectors, new nodes 0 and a may or may not be con
X
ba0 = b0a = b= bai if b 6= 0
i=1
59
Algorithm 10.7 (merge nodes)
1. Deallocate Burgers vectors b and ba0 if they exist.
0a
2. Allocate new Burgers vectors b0i := bai , bi0 := bia , i = 1, . . . , s.
3. Deallocate
topological changes: Burgers vectors bai , bia , i = 1, . . . , s. Deallocate nod
junctions
4. Double-loop through all segments connected to node 0. If tw
segments
elementary topological i and j are found to connect node 0 to the same neig
operators
a
• merge b b b
0 0 0
(a) (b) (c)
F i g. 10.7. (a) Before merge, nodes 0 and a may have a common neigh
will result in a double connection
b0i := bai and bi0 := bia i = 1, . . . , s between nodes 0 and
check for b after merg
double
double connection is replaced by a single connection or completely
connectivity
depending on the sum of the Burgers vectors of two overlapping seg
60
Let us define the two segments to be in contact if d < ra , where ra is a col
distancedynamics
discrete dislocation parameter (subscript a stands for annihilation).
Let us now see what has to happen in the line DD model in order to ena
possible reaction between two segments 1–2 and 3–4. The first step is to add
two nodes at points P and Q on the two colliding segments.13 Because the
topological changes: junctions
nodes just introduced are within contact radius ra of each other, the merge is c
upon to merge them into new node P ′ , as shown in Fig. 10.8(b). To comple
when to merge
2 2 2
4 4 4
P d Q!
• segment P!
Q P!
collision
1 3 1 3 1 3
d < ra
(a) (b) (c)
Fig. 10.8. (a) The minimum distance d between two unconnected segment
and 3–4 is reached at points P and Q. Two segments are considered to
contact if d < ra . New nodes are introduced at points P split
and Q. (b) Nod
• minimum nodal
and Q are merged into a single node P ′ . (c) Node P ′ splits into two new n
separation P ′ and Q′ , possibly leading to a topology different from that in (a).
d < ra
13 This is assuming that points P and Q do not coincide with the end nodes of two co
segments. If P or Q does coincide with one of the end nodes, the appropriate end node sho
used in place of P or Q in the following topological rearrangements. 61
Let us define the two segments to be in contact if d < ra , where ra is a col
distancedynamics
discrete dislocation parameter (subscript a stands for annihilation).
Let us now see what has to happen in the line DD model in order to ena
possible reaction between two segments 1–2 and 3–4. The first step is to add
two nodes at points P and Q on the two colliding segments.13 Because the
topological changes: junctions
nodes just introduced are within contact radius ra of each other, the merge is c
upon to merge them into new node P ′ , as shown in Fig. 10.8(b). To comple
when to split
2 2 2
4 4 4
• multi-arm node with
P d P! Q!
more than 3 segments P!
Q
1 3 1 3 1 3
(a) (b) (c)
Fig. 10.8. (a) The minimum distance d between two unconnected segment
and 3–4 is reached at points P and Q. Two segments are considered to
contact if d < ra . New nodes are introduced at points P and Q. (b) Nod
• select maximum
and among
dissipation rate Q are merged intoQ̇Pa = fP · vnode
single P <PfP′0. ·(c) 0 + fQ0 ·′ vQ0 = Q̇P 0 Q0
vPNode P splits into two new n
P ′ and Q′ , possibly leading to a topology different from that in (a).
possible splits
13 This is assuming that points P and Q do not coincide with the end nodes of two co
segments. If P or Q does coincide with one of the end nodes, the appropriate end node sho
used in place of P or Q in the following topological rearrangements. 62
summary of 3D line DD
• spatial discretization of dislocation network via nodes connected by

(straight) segments
• arbitrary topological changes through “split” and “merge” operations
• nodal driving force results from (isotropic) elastic interaction between

all segments (and core energy variation)
• mobility (drag) tensor connects nodal forces to velocities and can be

derived from atomistic calculations of dislocation motion
• omitted: time integration algorithms
63
continuum mechanics
suggested background reading
• Jirásek & Bazant: “Inelastic Analysis of Structures” 

John Wiley & Sons, 2002
• Chadwick: “Continuum Mechanics” 

Dover Publications, 1999
3PUFST &JTFOMPIS #JFMFS 3BBCF
$SZTUBM1MBTUJDJUZ'JOJUF
• course follows  &MFNFOU.FUIPET
JO.BUFSJBMT4DJFODFBOE&OHJOFFSJOH
Roters, Eisenlohr, Bieler, & Raabe: “Crystal Plasticity
Finite Element Methods in Materials Science and
Engineering”, chapter 3 
Wiley-VCH, 2010
64
continuum mechanics
content
• kinematics: 
 
study of (typically position-dependent) displacements and, if considering time-dependence,
motions of a material body without explicitly asking about the forces that are causing them
• mechanical equilibrium: 
 
conditions for forces acting on the body of material and causing above kinematic reactions
65
continuum mechanics: kinematics
material points and configurations
B0
x y
reference current
y(x) : x 2 B0 7 ! y 2 B
66
deformation gradient
u(x+dx)
dx dy
u(x)
x y
reference current
@y
y + dy = y(x) + dx + O(dx2 )
@x
@y
dy = dx = F dx
@x
67
u(x+dx)
dx dy
u(x)
x y
reference current
@y
F= = Grad y or
@x
Fij = @yi /@xj in Cartesian components.
68
u(x+dx)
dx dy
u(x)
x y
reference current
1 @x
F = = grad x or
@y
1
Fij = @xi /@yj in Cartesian components.
69
mapping of general second-rank tensors between

reference and current configuration
1
• push forward:  A = F A0 F
 
acting in reference configuration
1
• pull back  A0 = F AF
 
acting in current configuration
70
change in volume
dV ⇢0
• Jacobian J = det F = =
dV0 ⇢
71
change in area
T
• directed surface dn = JF dn0
72
change in length u(x+dx)

dx dy
dx = dl0 a u(x)
y
x
dy = dl b o
reference current
1 1
• stretch dy · dy = F dx · F dx dx · dx = F dy · F dy
✓ ◆2 ✓ ◆2
dl dl0 1 1
=Fa·Fa =F b·F b
dl0 dl
= a · FTF a =b·F T
F 1
b
= a · Ca T 1
= b · (FF ) b
2
= =b·B 1
b
2
=
right Cauchy–Green tensor
left Cauchy–Green tensor
73
change in angle
dy1
dx1 dx2 dy2
✓
y
x
1 2 cos ✓ = a1 · C a2
74
symmetry of Cauchy–Green tensors
T
• right Cauchy–Green C:=F F
tensor ⇣ ⌘T ⇣ ⌘T
= FT FT = FTF
= CT
• left Cauchy–Green B : = FF T
tensor ⇣ ⌘T ⇣ ⌘T
= F T F T = FF T
= BT
75
spectral decomposition of Cauchy–Green tensors
3
X
• C is symmetric and positive-definite C= µi n i ⌦ n i
i=1
• real and positive eigenvalues µ 1 , µ2 , µ3
• orthogonal eigenvectors n1 , n2 , n3
76
spectral decomposition of Cauchy–Green tensors
stretches along eigenvectors
2
j = n j · C nj
3
!
X
= nj · µi n i ⌦ n i nj
i=1
3
!
X
= nj · µi ni (ni · nj )
i=1
3
!
X
= nj · µi n i ij
i=1
= µj n j · n j
= µj
77
relation between Cauchy–Green and stretch tensor
3
X
2
• right Cauchy–Green C= i ni ⌦ ni
tensor i=1
UU = U2 = C
3
X
• right stretch tensor U= i ni ⌦ ni
i=1
78
polar decomposition of deformation gradient
• invertible tensor F F = RU = VR
• R is proper orthogonal
(rotation)
• U, V are positive-definite
and symmetric
79
polar decomposition of deformation gradient
relation to Cauchy–Green tensors
F = RU = VR
C = FTF B = FF T
T T
= (RU) (RU) = (VR) (VR)
= UT RT RU = VRRT VT
= UT U = VVT
= U2 = V2
80
strain measures u(x+dx)

dx dy
u(x)
x y
connection to strains and rotations
from infinitesimal framework o
reference current
@y @(x + u)
F= =
@x @x
@u
=I+
@x"
✓ ◆T # " ✓ ◆T #
1 @u @u 1 @u @u
=I+ + +
2 @x @x 2 @x @x
✓ ◆ ✓ ◆
@u @u
=I+ +
@x sym @x skew
=I+"+!
81
strain measures u(x+dx)

dx dy
u(x)
x y
reference current
✓ ◆T ✓ ◆
T @u @u
C=F F = I+ I+
@x @x
✓ ◆T ✓ ◆T ✓ ◆
@u @u @u @u
=I+ + +
@x @x @x @x
⇡ I + 2"
U = C1/2 ⇡ I + "
82
strain measures
strains based on right stretch tensor U
• Biot E(1) = U I
(2) 1
• Green’s Lagrangian E=E = U2 I
2
1 1⇣ T ⌘
= (C I) = F F I
2 2
(m) 1
• Doyle–Ericksen E = (Um I)
m
83
velocity gradient u(x+dx)

dx dy
u(x)
x y
time-dependent displacement, motion y(t)
o
reference current
d
• velocity field v= u = u̇ = ẏ
dt
@v
• spatial velocity gradient  L= = grad v
  @y
(relative velocity between two
points in current configuration)
84
velocity gradient
relation to rate of change of deformation gradient
change in velocity ⌘ rate of change of

relative position
@v d d 1
L dy = dy ⌘ dy = F dx = Ḟ dx = ḞF dy
@y dt dt
1
L = ḞF
Ḟ = LF
85
velocity gradient
material time derivatives
(dy)˙ = (Fdx)˙ (dy)˙ = L dy

= Ḟdx + F(dx)˙ (dl b)˙ = L dl b
= Ḟdx (dl)˙b + dl ḃ = L dl b
= LFdx b · b(dl)˙+ b · ḃ dl = b · L dl b
= L dy (dl)˙ = b · L dl b
86
velocity gradient
additive decomposition
stretch rate tensor
1 T 1
L = Lsym + Lskew = L+L + L LT = D + W
2 2
spin rate tensor
87
elasto-plastic decomposition
unstrained elastic only
• crystalline solid
• elastic and/or
plastic shape
change
• pure plastic is
lattice-invariant
and stress-free
plastic from single

elasto-plastic
dislocation
88
intermediate n
α
(or relaxed) α
m
reference current
Fp Fe
X
x y(x)
F(x)
infinitesimal
neighborhood of x
89
F = Fe Fp
intermediate n
α
(or relaxed) α
m
reference current
Fp Fe
X
x y(x)
F(x)
infinitesimal
neighborhood of x
90
velocity gradient decomposition
1
L = ḞF
1 1
= (Fe Fp )˙Fp Fe
= Ḟe Fp Fp 1
Fe 1
+ Fe F˙p Fp 1
Fe 1
= Ḟe Fe 1
+ Fe F˙p Fp 1
Fe 1
1
= Le + Fe Lp Fe
acts in
acts in current
intermediate
configuration
configuration
91
continuum mechanics: mechanical equilibrium
total force acting on body

B
B0
x y
reference current
• body force field g
Z Z
• surface tractions k= t0 dS0 = t dS
S0 S
Z Z
= P dn0 = dn
S0 S
first Piola–
Kirchhoff Cauchy stress
(nominal) stress
92

B
B0
x y
reference current
• body force field
Z Z
• surface tractions k= P dn0 = dn
S0 S
T
dn = JF dn0
T
P=J F
93

B0
integration of body forces

and surface tractions
reference
Z Z Z
f= ⇢0 v̇ dV0 = ⇢0 g dV0 + t0 dS0
B0 B0 S0
94
balance of linear momentum

B0
reference
Z ✓ ◆
@P
0= ⇢0 g + ⇢0 v̇ dV0
B0 @x
Z
= (Div P + ⇢0 (g v̇)) dV0
B0
Div P = ⇢0 (v̇ g) negligible body

forces and
=0 acceleration
95
balance of angular momentum

B
B0
x y
reference current
PF T = FPT () = T
96
continuum modeling of microstructured solids
overview
B
B0
x y
reference current
• modeling objective
• material point
• hierarchical simulation framework
97
modeling objective crystalline solid

why consider
crystallinity at all?
• anisotropy
• physically-
based model
mechanical
response ?
solve partial differential
• traction,
equation system under displacement
time-varying boundary • temperature
conditions
• other fields…
Div P = 0
Curl F = 0
98
solution methods
• finite differences
• spectral collocation /
Green’s function
• finite elements
solve partial differential

equation system under
time-varying boundary
conditions
Div P = 0 + spatial discretization point-wise

evaluation of P(F)
Curl F = 0
99
material point
what is there?
P(F) ?
100
material point
local material constitution depends on

ratio of mesh size / microstructure size
• direct crystal plasticity (mesh finer than crystallites)
• statistical crystal plasticity (mesh larger than crystallites)
101
material point constitution
direct crystal plasticity
http://axisorigin.com/hkane/wp-content/uploads/Stent_01.jpg
10.1016/j.ijfatigue.2012.04.022
F=F
P = P(F)
102

component
geometry
statistical crystal plasticity
• composite response P(F) ?

polycrystalline
microstructure
at material point x
• approximations required
• subdivision into tractable representation of subdomain B0
problems
mean-field grain cluster computational
103
subdivision into tractable problems
F1 P1
F2 P2
F .. .. P
. .
FN PN
deformation single crystallite stress

partitioning constitutive homogenization
relation
P(F)
104
single crystal constitution
elasto-plasticity
• P(F) is known for purely elastic deformation
• in general, P(F) is not directly accessible since

rate of plasticity is driven by stress 
 
(recall part on driving force in DDD lecture)
105
single crystal constitution
Maxwell model of elasto-plasticity
system boundary
response condition
P(F(t))
time- instantaneous
dependent elasticity
plasticity
106
intermediate n
α
(or relaxed) α
m
reference current
Fp Fe
X
x y(x)
F(x)
infinitesimal
neighborhood of x
107
elasto-plastic consistency
plastic
deformation
rate
S Lp
stress 
(in intermediate
sp itu l
re nst eria
se e
on tiv
configuration)
t
co ma
Ḟp = Lp Fp
s
ic
at
m
ne
Fe ki Fp
elastic F = Fe Fp plastic
deformation deformation
108
single crystal constitutive law
• internal state variables s
• elastic stress S = S(Fe , s)

= C : E = C : (Fe T Fe I)/2
• plastic velocity gradient Lp = Lp (S, s)
• rate of internal state evolution ṡ = ṡ(S, s)
109
• elasticity
• plasticity
constitutive law
dx
physics of deformation
Fig. 11—Mg2Si precipitates in cell boundary regions of as-cast AS21
x
with interacting dislocations (from Ref. 5).
reference
stress
deformation
As a result of the high rate of solidification during pres-

sure die casting, phase equilibrium has not been fully estab-
S
lished in the as-cast structure and the $ phase is supersaturated
Lp
with solutes. The larger supersaturation in the grain bound-
Fe
(b) ary region compared to the grain interiors observed by Ref-
oundary area of AZ91 erence 5 explains the contrast difference in Figure 6. During
a: (a) bright-field TEM annealing at elevated temperature, precipitation of solute ele-
from matrix (circles)
ments occurs[5] to establish thermodynamic equilibrium. Con-
current creep promotes precipitation by stimulating nucleation.
o
Two forms of Al-rich precipitates of ! phase have been

observed after creep at 423 K in the cell boundary regions:
F =
small ! particles at the point of minimum creep rate (Figure 9)

and coarser interconnected ones (Figure 10) the morphology
of which suggests that they have formed by discontinuous
u(x+dx)
precipitation. The first ones are (semi-) coherent as seen from

the diffraction pattern of Figure 9. The sharp boundary
@y
between the cell boundary region with interconnected ! and

u(x) @x
cell interior in Figure 10 correlates well with the contrast dif-

DAMASK (Düsseldorf Advanced Materials Simulation Kit)
ference between cell interiors and cell boundaries in Figure 6

due to different solute supersaturation and is also consistent
with discontinuous precipitation. During further creep at
y
423 K up to " # 0.7 within 16.4 hours, there was considerable

coarsening of the precipitates.[5,8]
crystallite
Similar coarsening of the Mg2Si precipitates in AS21
(thermo-) 
has not been observed for T % 423 K. However, the pre-
P = P (F , Ḟ )
cipitates are strongly affected by creep, as seen in Figure 12,

uous precipitation beside showing apparently deformed and somewhat spheroidized
current
r creep for 4.4 h to " # Mg2Si particles.

elasto-plasticity
dy
ns (from Refs. 5 and 6).
C. Dislocations and Twins

the cell boundary
ar in shape to the The initial dislocation density of as-cast AZ91 is relatively
d as Chinese script low, on the order of 1013/m2.[8] After creep, dislocations in
shape. the grain interior are frequently found to lie mainly on basal
METALLURGICAL AND MATERIALS TRANSACTIONS A

P
F
F̄
& 
aggregate
continuum
solver for
• equilibrium
P̄
• compatibility
def. partitioning 
homogenization
110
upcoming lectures
• constitutive descriptions of single crystal plasticity
• time integration and numerical solution schemes
• polycrystal plasticity, microstructure homogenization
• solution methods for full-field mechanical boundary value

problem
111
flexible material point setup
homogenization
scheme <homogenization>
<phase>
<microstructure>
[Taylor]
[Aluminum_J2isotropic]
[Aluminum_j2]
type
elasticity
crystallite isostrain
hooke 1
microstructure Ngrains j2 1
(constituent)
plasticity phase 1 texture 1 fraction 1.0
[GrainCluster]
[DP_Steel]
(output) flowstress
(output) strainrate
type
crystallite RGC
1
phase texture
Ngrains
(constituent)
c11 8
phase
110.9e92 texture 1 fraction 0.82
phase texture clustersize
(constituent)
c12 222 3
phase
58.34e9 texture 1 fraction 0.18
…
taylorfactor 3
phase texture tau0 31e6
…
constitutive law lattice orientation

distribution
112
constitutive description of crystal plasticity
overview
• lattice slip kinematics and resolved stress
• experimental background
• phenomenological descriptions
• dislocation density-based descriptions
113
resolved stress
 n
slipped area
m
• work done by
dislocation motion
W = dA ⌧ b
force per area in

direction of slip
⌧ = ( n) · m
= · (m ⌦ n)
114
lattice slip kinematics
m n
• rotation of slip
direction and slip
plane normal
115
n n
λ
B 0 C
D λ
λ
s s
E
l cos  = l0 cos 0
n
y l0
l
κ0
x l sin = l0 sin 0
κ
s
A
x/ℓ0 = κ0 x/ℓ = κ y/ℓ0 = λ0 y/ℓ = λ
!
cos κ0 sin2 λ0 116
τ = σ cos κ cos λ = σ · · 1−
0
λ
ε
lattice slip kinematics (tension)
initial slip
direction
primäre Gleitrichtung
1 01
1 11
P''
l cos  = l0 cos 0
1 12
P'
l sin = l0 sin 0
1 11 P
tensile axis
(a) [001] [011]

Sekundäre
Gleitrichtung
1 12

Großkreis 011 - 1 01
117
@u
h=b
@y
@u
hn = bm
@y
@u b
= m⌦n
@y h
@u bA
= m⌦n= m⌦n
@y V
@v b Ȧ
= m⌦n= ˙ m⌦n
@y V | {z }
slip system
geometry
118
X
Lp = ˙ ↵ m↵ ⌦ n ↵
↵
119
experimental background
single crystal deformation
shear 50
2
stress 1
40
Schubspannung τ [MPa]
4 5
30 III
20 6
1
II
3
10
5
6 4
I 2
0
0.1 0.2 0.3 0.4
Abgleitung γ shear
120
experimental background
single crystal deformation
• I: slip over large areas, little
Schubspannung τ
Bereich I Bereich II Bereich III
dislocation deposition on
2nd systems
τIII
• II: formation of locked

configurations, fresh
dislocations required
τII
τ0
• III: increasing influence of

dynamic annihilation γII γIII Abgleitung γ
121
phenomenological description
• internal state parameterization
• internal state evolution
• slip kinetics
122
internal state parameterization
• resistance to deformation on
each slip system
g↵
positive and
negative sense
123
internal state evolution
• slip causes change in dg ↵ = h↵ d

deformation resistance
ġ ↵ = h↵ ˙
 ✓ ◆ a
g g
= q ↵ h0 sgn 1 1 ˙
g1 g1
slip system saturation

interaction level
124
slip kinetics
stress sensitivity or
rate insensitivity
• non-linear relation between ⌧↵ n

↵
deformation rate and applied ˙ = ˙0 sgn (⌧ ↵ )
g↵
stress
125
• relatively simple • no intrinsic

temperature
dependence
• 10 parameters
• no clear
mechanism(s) for
internal state
evolution
126
dislocation density-based description
• internal state parameterization
• internal state evolution
• slip kinetics
127
internal state parameterization
• dislocation density on each slip

system
%↵
128
internal state evolution
↵
• dislocation production %̇+
• dislocation annihilation %̇↵
129
internal state evolution: production
• dislocations get stuck while

slipping
• geometric parameter: 
slipped area per deposited ⇤
dislocation length
↵
• rate of dislocation density V d
b⇤ = ↵
increase V d%
130
internal state evolution: production
0.5
• geometric parameter is structure ⇤/%
dependent
p ↵
↵ % ↵
d% = |d |
b c⇤
p ↵
↵ % ↵
%̇ = |˙ |
b c⇤
131
internal state evolution: annihilation
• encounter of compatible slipped d%↵ = 2%↵ dlnV

area d ?
= 2 · 2%↵ |d ↵
|
b
• sampled volume fraction
dA+ ?
dlnV = 2d
V
d
= 2d?
b
132
internal state evolution: additional states
• stable dipoles as precursor for

annihilation following glide-
independent process
• locked dislocation situations
• …
133
slip kinetics
↵ ↵ ↵
• Orowan equation ˙ = % bv
velocity of
dislocation motion
134
possible obstacles to dislocation motion
• dislocation structure
• Peierls barrier
• solute atoms (or clusters)
135
dislocation density as obstacle to dislocation motion
• no thermal activation possible

(
(|⌧ | ⌧cr ) sgn (⌧ ) if |⌧ | > ⌧cr
• mechanical threshold ⌧ e↵ =
0 if |⌧ |  ⌧cr
q
↵
• slip system interaction ⌧cr = µ b a↵ %
136
presume no dislocation activity. Above, only an effective resolved
shear stress teff that is reduced by the critical resolved shear stress
is acting as driving force for dislocation motion.22 22
A. Se
8 penden
< (|t | t ) sign t if |t | > t and of
cr cr Crysta
teff = (3.38)
:0 if |t |  t ries 7, 4
dislocation density-based description cr 10.1080
The flowstress tcr accounts for the different strength of the reaction
products of the interacting dislocations depending on the slip sys-
slip system interactions (fcc) tems involved. In the case of fcc crystals, six distinct reactions
x
1 2 3 4 5 6 7 8 9 10 11 12 Table
z betwe
1 s cp cp h l g cl g g h g l x in a
2 cp s cp l h g g h l g cl g s: self
• self
3 cp cp s g g cl g l h l g h nar in
intera
• coplanar 4 h l g s cp cp h g l cl g g g: gli
locks.
5 l h g cp s cp g cl g g h l
• collinear in tab
6 g g cl cp cp s l g h g l h
• Hirth lock 7 cl g g h g l s cp cp h l g
8 g h l g cl g cp s cp l h g
• Lomer lock 9 g l h l g h cp cp s g g cl
10 h g l cl g g h l g s cp cp
• glissile junction
11 g cl g g h l l h g cp s cp
12 l g h g l h g g cl cp cp s
23
L. Ku
with characteristic strength can be identified (see table 3.3 for a T. Hoc
age rat
correlation between slip systems and interaction types). Following face-ce
the work of Kubin et al.,23 the critical resolved shear stress of a slip Mater.,
system x reads 137 10.1016
slip system interactions (fcc)
interaction type interaction coefficient

• determination of Ta
interaction strength self 0 ci
from computational coplanar 0 fo
collinear 0.625 H
experiments using
Hirth 0.07 an
discrete dislocation glissile 0.137 fr
dynamics Lomer 0.122
by the sink term for the monopolar density due to formation of

dipoles, which decreases the amount of available carrier density
for dislocation slip (see eqs. (3.30a) and (3.30b)). Kubin et al. [2008]
Kubin et al. 2008 
themselves pointed towards a second PhD likelythesis
mechanism for the self
Kords 2013
hardening during stage I: the deposition of edge jogs on the cross-
slip plane due to the annihilation of screw dipoles as described in
138
section 3.2.6. These edge jogs that are left behind on the cross-slip
thermally activated obstacles
• solid solution
MOTION OF A CRYSTAL DISLOCATION 21
atoms t= 0 Eb = Ep
Eb
• Peierls barrier
Kinks
0 < τ < τp 0 < Eb < Ep
Eb
Peierls valley
τ = τp Eb = 0
(a) (b)
Fig. 1.12. (a) A schematic of the periodic Peierls potential for dislocation motion
through a discrete lattice, viewed along the dislocation line (the positions of the
lines are marked by the small filled circles). Eb is the energy barrier that the
dislocation sees when it moves from left to right. The energy barrier decreases
with the increasing stress τ and disappears completely when the stress reaches
the Peierls threshold τ = τP . (b) A three-dimensional sketch of the Peierls
potential. When τ < τP , the dislocation moves by nucleating a kink pair 139 and
• solid solution
atoms
• Peierls barrier
activation energy Q = ⌧ˆ A b = ⌧ˆ l s b
✓ ✓ ✓ ◆ p ◆q ◆
• probability to Q |⌧e↵ |
overcome obstacle P = exp 1
kB T ⌧ˆ
140
• solid solution b
lS = p sS = dobst
atoms cat
• Peierls barrier lp = wkink sp = b
activation energy Q = ⌧ˆ A b = ⌧ˆ l s b
✓ ✓ ✓ ◆ p ◆q ◆
• probability to Q |⌧e↵ |
overcome obstacle P = exp 1
kB T ⌧ˆ
141
effective velocity of obstacle overcoming

attempt frequency
1
• waiting time at obstacle t = (⌫a P )
• average travel distance b

S =p P =b
between obstacles cat
• travel velocity between vT = M |⌧e↵ |

obstacles
142
effective velocity of obstacle overcoming
✓ ◆ 1
t 1
v= = +
t+ vT
vT
t tP tS
= + + ...
P S
143
demonstration
tension of a single crystal

compared to a bicrystal
144
homogenization schemes
problem
B
B0
x y
reference current
F P
known unknown
P F
145
solutions
• mean-field methods
• grain cluster approaches
• computational homogenization
146
mean-field methods
• no rigorous solution of
microscopic boundary value
problem
• spatially averaged quantities homogeneous in

inclusion (i)
1 X (i) (i) (i)

F= V0 F = hF i
V0
1 X (i) (i)
P= V0 P = hP(i) i
V0
147
mean-field methods
iso-strain
(i)
F =F
(i)
P = hP i
(1) (2)
F F
Taylor, G. I. (1938). Plastic strain in metals. J. Inst. Metals, 62, 307–324.
148
mean-field methods
iso-stress
(i)
P =P
(i)
F = hF i
149
mean-field methods ratio of shear stress to

maximum resolved shear stress
equal resolved stress
assumed stress state

(unit tensor)
P(i) = (i)
P⇤
selected such that critical resolved

shear stress is reached on most
highly stressed slip system
(i)
F = hF i
Sachs, G. (1928). Zur Ableitung einer Fließbedingung.
Z. Ver. Deutsch. Ing., 72, 734–736.
150
mean-field methods
iso-work rate
• variable deformation rate Ḟ (i)

= (i) ˙
F
˙ X
(i) (i)
• volume average F= ⌫ Ḟ
X
• constraint ⌫ (i) (i)
=1
Tjahjanto, D. D., Roters, F., & Eisenlohr, P. (2007). Iso-work-rate weighted-

Taylor homogenization scheme for multiphase steels assisted by
transformation-induced plasticity effect. steel research, 78(10-11), 777–783.
151
mean-field methods
iso-work rate
• equivalent rate of work P(i) · Ḟ(i) = P(N ) · Ḟ(N )
• non-linear equation h i
system for free (i)
P(i) ( (i)
) (N )
P(N ) ( (N )
) · F˙ = 0
parameters
Tjahjanto, D. D., Roters, F., & Eisenlohr, P. (2007). Iso-work-rate weighted-

Taylor homogenization scheme for multiphase steels assisted by
transformation-induced plasticity effect. steel research, 78(10-11), 777–783.
152
mean-field methods
(elastic) composites
0 = C0 ✏ 0
• strain ✏1 = A✏
localization
tensors ✏1 = B✏0
1 1 = C1 ✏ 1
A = B : [⌫0 I + ⌫1 B]
= ⌫0 0 + ⌫1 1
✏ = ⌫ 0 ✏0 + ⌫ 1 ✏1
153
mean-field methods
0 = C0 ✏ 0
• macro
stiffness
= C✏
1 = C1 ✏ 1
C = [⌫0 C0 + ⌫1 C1 : B] :
1
[⌫0 I + ⌫1 B] = ⌫0 0 + ⌫1 1
✏ = ⌫ 0 ✏0 + ⌫ 1 ✏1
154
mean-field methods
• macro C = [⌫0 C0 + ⌫1 C1 : B] :
stiffness
1
[⌫0 I + ⌫1 B]
• iso-strain B=I
1
• iso-stress B = C1 : C0
155
mean-field methods
Eshelby formalism
156
mean-field methods
Eshelby formalism
• cut out
157
mean-field methods
Eshelby formalism
• cut out
• stress-free
eigenstrain ✏⇤
158
mean-field methods
Eshelby formalism
• cut out
• stress-free
eigenstrain ✏⇤
• apply stress  ⇤
(or traction)
159
mean-field methods
Eshelby formalism
• cut out
• stress-free
eigenstrain
✏⇤
(or traction)
• put back
160
mean-field methods
Eshelby formalism
• cut out
• stress-free
eigenstrain
✏⇤
(or traction)
• put back
161
mean-field methods
Eshelby formalism
• cut out
• stress-free
eigenstrain ✏⇤
(or traction)
• put back Eshelby tensor
• release Green’s function for displacement resulting from (point) body forces
c ⇤
) ✏ = S ✏ ⌘ const
within ellipsoidal inclusions
162
mean-field methods
✏
isolated inclusion
C0
✏1 = H(I, C0 , C1 ) ✏ C1
| {z }
1
[I+S(I,C0 ):C0 1 :(C
1 C0 ) ]
shape (aspect ratios) and

orientation of inclusion
163
mean-field methods
isolated inclusion
unknown composite modulus
• self-
consistent
✏1 = H(I, C, C1 )✏
• Mori–Tanaka ✏1 = H(I, C0 , C1 )✏0

(1973)
inclusion experiences
matrix strain as far-field
strain
164
mean-field methods
summary
• inclined towards (relatively) isolated inclusions 

(no heterogeneous neighborhood)
• extension to non-linear materials not trivial
165
grain cluster methods
strategy
• partial relaxation of iso-strain assumption
• compatibility maintained on average
• stress equilibrium partly fulfilled
166

a
Grain
e3 = n
LAMEL
• stack of two “flat” Grai

nb e2
grains e1
• stack experiences
plastic velocity
gradient
0 1 0 1
2
X 0 0 1 0 0 0
1 @
• each grain may Lp = r
˙ rlx Krrlx = ˙ rlx 0 0 0A + ˙ rlx
2 @
0 0 1A
deviate by two r=1 0 0 0 0 0 0
0 1
shear relaxation 0 0 1
˙ rlx
modes = @0 0 2 A
˙ rlx
0 0 0
167

a
Grain
e3 = n
LAMEL
Grai
nb e2
e1
a
N
X
La = Lp + Lp = (m↵ ⌦ n↵ ) ˙ ↵
• symmetric distribution  ↵=1
(valid for equal grain volume)
b
N
X
Lb = Lp Lp = m ⌦n ˙ ,
=1
• usually slip system
activity differs in both
grains
168

a
Grain
e3 = n
LAMEL
Grai
nb e2
e1
• solution minimizes
plastic dissipation rate
a b
N
X N
X X
P= ⌧↵ ˙ ↵ + ⌧ ˙ + r
⌧rlx r
| ˙ rlx | = min
↵=1 =1 r=1
relaxation penalty stress
169
LAMEL advancements
• relax grain boundary

neighborhoods
170
strategy
• extension of mono-directional
to tri-directional “stack”
e3
e1 e2
Cluster axes
171
grain interaction (GIA) model (2 x 2 x 2 grains)
• relax all grain pairs stacked along the shortest and second
shortest dimension as in LAMEL
• resulting incompatibility (excess/gaping) is translated into

geometrically necessary dislocation density with associated
(penalty) energy
• Wagner, P. (1994). Zusammenhange zwischen mikro- und makroskopischen Verformungsinhomogenitäten und der Textur. Ph.D.
thesis, RWTH Aachen
• Crumbach, M., Pomana, G., Wagner, P., & Gottstein, G. (2001). A Taylor type deformation texture model considering grain
interaction and material properties. Part I – Fundamentals. In G. Gottstein, & D. A. Molodov (Eds.), Recrystallisation and Grain
Growth, Proceedings of the First Joint Conference (pp. 1053–1060). Berlin: Springer
172
relaxed grain cluster (RGC) model (p x q x r grains)
• generalization of GIA
• finite strain
• arbitrary relaxations
• arbitrary cluster size
Tjahjanto, D. D., Eisenlohr, P., & Roters, F. (2010). A novel

grain cluster-based homogenization scheme. Modelling and
Simulation in Materials Science and Engineering, 18, 015006
173
relaxed grain cluster (RGC) model (p x q x r grains) ng3

ag3
ag–1
• relaxation vector d2
displaces mutual
ng–1
interface ng–2
ag2
ag–2
ng2
ng1
d3
ag1
ag–3 d1
ng–3
174
Grain g2 Grain g1
• relaxation vector
displaces mutual
interface
ag–12 = ag11
• compatible relaxation
ng–12
ng11
e3
e1 e2
175
Grain g1
• relaxation vector
displaces mutual
interface
ag22
• compatible relaxation ag21 ng21
ng22
• incompatible relaxation
e3
Grain g2 e1 e2
176
3
X
• individual grain g 1
F = F̄ + (ag↵ ⌦ ng↵ )
d
±↵=1 ↵
1⇣ g ⌘T
• mismatch (surface
gT
dislocation tensor) Mg↵ = n↵ ⇥ F↵
across interface 2
magnitude determines
penalty energy density
177
computational homogenization
strategy
• spatially resolve the

microstructure
• given boundary conditions

B
from macroscopic material
“point” B0
F P u
x y
• solve microscopic fields of o

displacement and stress reference current
178
microscopic displacement field
reference coordinates
e
y = Fx + w
deformed coordinates
@y e
@w
=F +
@x @x
e
F =F +F
179
average microscopic displacement gradient
Z
F= F dV0
B0
Z
= e dV0
F+F
B0
Z
=F+ e dV0
F
B0
| {z }
!
=0
180
boundary conditions
S+
Z
0= e dV0
F
B0
S–
Z
= e ⌦ dn0
w
S0
Z Z
= e ⌦ dn0 +
w e + ⌦ dn0 +
w
S0 S0+
181
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3,.% +9% 3+',& ,3 5=%. ,- "=,"# B9(',N(-+"#C .,'%0+,(-D +9%
3+'%33 !:;< 1 F9,3 3+'%33 ,3 '%+$'-%. +( +9% *"0'(30(&,0
,-+%4'"+,(- &(,-+ "3 " #(0"# *"0'(30(&,0 3+'%33 !*"0'( 1
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H"3%. (- +9% 3+'%33 !*"0'( D ()+",-%. >(' %"09 *"0'(6
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*"0'(30(&,0 #%!%# 0"- )% 0"#0$#"+%.1 I> +9%3% >('0%3 "'%
30',)%.1 M3 &$'% )%-.,-4 ,3 0(-3,.%'%. +9% )%9"!,($' (>
,- )"#"-0% J,+9 +9% %=+%'-"# #(".D ,-0'%*%-+"# 0(-!%'6
4%-0% 9"3 )%%- "09,%!%. "-. +9% -%=+ +,*% ,-0'%*%-+
+9% 3+',& ,3 $-,>('* ,- "=,"# .,'%0+,(- "-.D +9%'%>('%D "
0"- )% %!"#$"+%.1 I> +9%'% ,3 -( 0(-!%'4%-0% +9% &'(6
0%.$'% ,3 0(-+,-$%. +( "'',!% "+ "- $&."+%. %3+,*"+,(-
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(> +9% *"0'(30(&,0 -(."# .,3&#"0%*%-+31
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0(-3,3+%-+ *"0'(30(&,0 3+,>>-%33 *"+',= @ "*"0'( "00('.6
I- +9,3 %="*&#% +J( 9%+%'(4%-%($3 *,0'(3+'$0+$'%3
,-4 +( B27C >'(* +9% 4#()"# :;< 3+,>>-%33 *"+',=1
!" L1M33%*)#% +9% *"0'(30(&,0 3+,>>-%33 *"+',= "-. ',49+6
0(-3,3+,-4 (> " 9(*(4%-%($3 *"+',= *"+%',"# J,+9 ?2 "-.
9"-. 3,.% !%0+(' "-. &'(.$0% "- $&."+%. %3+,*"+,(- (>
VUW !(#$*% >'"0+,(- (> !(,.3 "'% 3+$.,%.1 F( 4%-%'"+% "
+9% *"0'(30(&,0 .,3&#"0%*%-+ 5%#.1
F9,3 "#4(',+9* 9"3 )%%- ,*&#%*%-+%. ,-+( " *$#+,6#%!%#
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30',)%.
#,N%3 "- O&."+%. P"4'"-4% !(#$*%
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%#%*%-+ &"0T"4%
QM:8 B?RRKC ,3 $3%.1
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"#$%&'( )* %+,-).%$,-) %)/('+01
0"#0$#"+,(-3 "'% &'%3%-+%. ,- S,41 @1
!23
4+,-). $0/ %$,-)1()%(5-+(6
I- ('.%' +( %!"#$"+% +9% &'%3%-+%. *%+9(. &$'% )%-.,-4 (>
" '%0+"-4$#"' 3+',& $-.%' &#"-% 3+'",- 0(-.,+,(-3 9"3 )%%-
#$%& '() *& O-.%>('*%. ( "-. .%>('*%. * %="*,-%.1
0(-54$'"+,(-3 H(+9 +9% #%-4+9 "-. +9% 9%,49+ (> +9% 3"*&#%
(> +9% #$%& +() *& :;<3 $3%. ,- +9% 0"#0$#"+,(-3 J,+9 ?2W !(,.3 ( "-.
%A$"# U12 *D +9% +9,0T-%33 ,3 +"T%- ? *1 F9% *"0'(*%39 ,3 VUW !(,.3 *
*"0'(*%39
!"#$% &'()#%* ($+#,-%. ,- /%0+1 212 $3,-4 " 3%&"'"+% 56 189

examples: porous aluminum
%.,/)&0 0(*&(3%. (> 5!% A$".',#"+%'"# L -(.% &#"-% 3+'",- '%.$0%.

0(*&(3%. (> 5!% A$".',#"+%'"# L -(.% &#"-% 3+'",- '%.$0%.
,-+%4'"+,(- %#%*%-+31 F9% $-.%>('*%. "-. .%>('*%. 4%6
(*%+',%3 (> +9% *"0'(*%39 "'% 39(J- ,- S,41 V1 M+ +9% #%>+
3,.% +9% 3+',& ,3 5=%. ,- "=,"# B9(',N(-+"#C .,'%0+,(-D +9%
.,3&#"0%*%-+ ,- +'"-3!%'3% B!%'+,0"#C .,'%0+,(- ,3 #%>+ >'%%1
($ (+$ ,$)-")%*&.$ "- (+$ %$(+"# -") (+$ ,-+%4'"+,(- %#%*%-+31 F9% $-.%>('*%. "-. .%>('*%. 4%6 M+ +9% ',49+ 3,.% +9% '(+"+,(- (> +9% 0'(33 3%0+,(- ,3 &'%6
30',)%.1 M3 &$'% )%-.,-4 ,3 0(-3,.%'%. +9% )%9"!,($' (>
+9% 3+',& ,3 $-,>('* ,- "=,"# .,'%0+,(- "-.D +9%'%>('%D "
3,-4#% #"E%' (> %#%*%-+3 (- +9% *"0'(#%!%# 3$>50%3 +(
(*%+',%3 (> +9% *"0'(*%39 "'% 39(J- ,- S,41 V1 M+ +9% #%>+ 3,*$#"+% +9% 3,+$"+,(-1
I- +9,3 %="*&#% +J( 9%+%'(4%-%($3 *,0'(3+'$0+$'%3
&$*) +1'(")2 *&# (1%$ #$,$&#$&( %*($)1*0

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0(-3,3+,-4 (> " 9(*(4%-%($3 *"+',= *"+%',"# J,+9 ?2 "-.
VUW !(#$*% >'"0+,(- (> !(,.3 "'% 3+$.,%.1 F( 4%-%'"+% "
3,.% +9% 3+',& ,3 5=%. ,- "=,"# B9(',N(-+"#C .,'%0+,(-D +9% '"-.(* .,3+',)$+,(- (> 0"!,+,%3 ,- +9% *"+',= J,+9 " &'%6
30',)%. !(#$*% >'"0+,(-D *"=,*$* .,"*%+%' (> 9(#%3 "-.
*,-,*$* .,3+"-0% )%+J%%- +J( -%,49)(',-4 9(#%3D >(' "
%*()16 %*($)1*0 +*' 3$$& #$'.)13$# 32 (+$ .,3&#"0%*%-+ ,- +'"-3!%'3% B!%'+,0"#C .,'%0+,(- ,3 #%>+ >'%%1
+J( .,*%-3,(-"# :;<D +9% &'(0%.$'% >'(* X"## B?RR?C "-.
/*,+ B?RRLC 9"3 )%%- ".(&+%.1 F9% :;<3 $3%. ,- +9%
0"#0$#"+,(-3 "'% &'%3%-+%. ,- S,41 @1
*'(1. %"#$0 1&1(1*002 #$4$0",$# 32 7"#&$) M+ +9% ',49+ 3,.% +9% '(+"+,(- (> +9% 0'(33 3%0+,(- ,3 &'%6
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*"0'(*%39
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:;<=>? !+$2 ,)","'$# * '()$'' #$,$&#$&( 30',)%.1 M3 &$'% )%-.,-4 ,3 0(-3,.%'%. +9% )%9"!,($' (>
-,+% %#%*%-+ .,30'%+,3"+,(-1
71 8(*&$+% +9% :;< !%'+%= >('0%3 ! ! ! ! ! ?! 2! @ "-. 3$)6
3+,+$+% +9%3% ,-+( <A1 B?7CD E,%#.,-4 +9% :;< "!%'"4%.
3+'%33 !:;< 1 F9,3 3+'%33 ,3 '%+$'-%. +( +9% *"0'(30(&,0
+9% 3+',& ,3 $-,>('* ,- "=,"# .,'%0+,(- "-.D +9%'%>('%D "

,-+%4'"+,(- &(,-+ "3 " #(0"# *"0'(30(&,0 3+'%33 !*"0'( 1
G1 H"3%. (- +9% 3+'%33 !*"0'( D ()+",-%. >(' %"09 *"0'(6
$''1"&@ '5,,0$%$&($# A1(+ * A")B +*)#$&1&C

30(&,0 ,-+%4'"+,(- &(,-+D +9% ,-+%'-"# -(."# >('0%3 "+ +9%
*"0'(30(&,0 #%!%# 0"- )% 0"#0$#"+%.1 I> +9%3% >('0%3 "'%
3,-4#% #"E%' (> %#%*%-+3 (- +9% *"0'(#%!%# 3$>50%3 +(

,- )"#"-0% J,+9 +9% %=+%'-"# #(".D ,-0'%*%-+"# 0(-!%'6
4%-0% 9"3 )%%- "09,%!%. "-. +9% -%=+ +,*% ,-0'%*%-+
0"- )% %!"#$"+%.1 I> +9%'% ,3 -( 0(-!%'4%-0% +9% &'(6
0%.$'% ,3 0(-+,-$%. +( "'',!% "+ "- $&."+%. %3+,*"+,(-
" #$'.)13$ (+$ '()*1& )*($ #$,$&#$&( 21$0# (> +9% *"0'(30(&,0 -(."# .,3&#"0%*%-+31
3,*$#"+% +9% 3,+$"+,(-1

K1 8"#0$#"+% >(' %"09 *"0'(30(&,0 ,-+%4'"+,(- &(,-+ +9%
0(-3,3+%-+ *"0'(30(&,0 3+,>>-%33 *"+',= @ "*"0'( "00('.6
,-4 +( B27C >'(* +9% 4#()"# :;< 3+,>>-%33 *"+',=1
L1 M33%*)#% +9% *"0'(30(&,0 3+,>>-%33 *"+',= "-. ',49+6
3$+*41"5) I- +9,3 %="*&#% +J( 9%+%'(4%-%($3 *,0'(3+'$0+$'%3

!" "- %$(*0' 9*( $0$4*($# ($%,$)*/
9"-. 3,.% !%0+(' "-. &'(.$0% "- $&."+%. %3+,*"+,(- (>
+9% *"0'(30(&,0 .,3&#"0%*%-+ 5%#.1
F9,3 "#4(',+9* 9"3 )%%- ,*&#%*%-+%. ,-+( " *$#+,6#%!%#
0(-3,3+,-4 (> " 9(*(4%-%($3 *"+',= *"+%',"# J,+9 ?2 "-.

5-,+% %#%*%-+ &'(4'"*1 F9% *"0'(30(&,0 &'(0%.$'% $+,6
#,N%3 "- O&."+%. P"4'"-4% %-!,'(-*%-+ (> " 5-,+% %#%*%-+
*0? 9:;;;*> +*4$ $%3$##$# (+1' 7"#&$)E 0(.% ,- QMFPMH B?RRGC1 S(' +9% *,0'(30(&,0 &"'+ (> +9%
309%*% +9% 0(**%'0,"##E "!",#")#% 5-,+% %#%*%-+ &"0T"4%
VUW !(#$*% >'"0+,(- (> !(,.3 "'% 3+$.,%.1 F( 4%-%'"+% " !"
QM:8 B?RRKC ,3 $3%.1
(2 1&(" (+$ C$&$)*01F$# G$"&"4 %"#$0@ A+1.+

"#$%&'( )* %+,-).%$,-) %)/('+01
'"-.(* .,3+',)$+,(- (> 0"!,+,%3 ,- +9% *"+',= J,+9 " &'%6

!23
4+,-). $0/ %$,-)1()%(5-+(6
I- ('.%' +( %!"#$"+% +9% &'%3%-+%. *%+9(. &$'% )%-.,-4 (>
" '%0+"-4$#"' 3+',& $-.%' &#"-% 3+'",- 0(-.,+,(-3 9"3 )%%-
30$ 4$)'1"& "- (+$ %"#$0 $'(*301'+$# 32 30',)%. !(#$*% >'"0+,(-D *"=,*$* .,"*%+%' (> 9(#%3 "-.
%="*,-%.1 H(+9 +9% #%-4+9 "-. +9% 9%,49+ (> +9% 3"*&#% #$%& +() *& :;<3 $3%. ,- +9% 0"#0$#"+,(-3 J,+9 ?2W !(,.3 ( "-.
%A$"# U12 *D +9% +9,0T-%33 ,3 +"T%- ? *1 F9% *"0'(*%39 ,3 VUW !(,.3 *
@ ,)","'$# 32 7**1I$&' 9:;;:>? *,-,*$* .,3+"-0% )%+J%%- +J( -%,49)(',-4 9(#%3D >(' "
+J( .,*%-3,(-"# :;<D +9% &'(0%.$'% >'(* X"## B?RR?C "-.
$0 (+$ ("(*0 #$-")%*(1"& 1' #$."%,"'$# 1& *& /*,+ B?RRLC 9"3 )%%- ".(&+%.1 F9% :;<3 $3%. ,- +9%
0*'(1. ."&()135(1"&? !+$ $0*'(1. #$-")%*(1"& 0"#0$#"+,(-3 "'% &'%3%-+%. ,- S,41 @1
+$ '()$'' *..")#1&C (" *& 1'"()",1. &$"/
1"&'+1, 9*0'" '$$ D$.(? L?:>? !+$ #1''1,*(14$
#$%& '() *& O-.%>('*%. ( "-. .%>('*%. * 0(-54$'"+,(-3 (> +9%
*(1"& )*($ ($&'") !! 1' )$0*($# (" (+$ #$41*(")
*"0'(*%39
'()$'' ($&'") !" *..")#1&C (" (+$ C$&$)*01F$# "#$% &% U"%$&(E.5)4*(5)$ #1*C)*% )$'50(1&C -)"% (+$
A )50$ %1.)"/%*.)"
!"#$% &'()#%* ($+#,-%. ,- /%0+1 212 $3,-4 " 3%&"'"+% .*0.50*(1"&'
56 190
? !+$ %*($)1*0 ,*)*%$($)' "R *&# $ )$O$.( (+$ 4"1#' *( * .5)4*(5)$ "- :?P= %&: *&# *& *,,01$# %"%$&(
(+&$'' homogenization schemes
"- (+$ $0*'(1./("/,0*'(1. ()*&'1(1"& *&# (+$ $T5*0 (" H"V ' :R= N % 1& (+$ #$-")%$# %*.)"'()5.(5)$ *&#
& )*($ '$&'1(141(2@ )$',$.(14$02? !+$ '(*($ 4*)1*30$ # 1& (+)$$ #$-")%$#@ 1&1(1*002 1#$&(1.*0 Z[\' *( #1--$)$&(
"0' (+$ +*)#$&1&C *' (+$ )$'1'(*&.$ (" ,0*'(1. O"A@ 0".*(1"&' 1& (+$ %*.)"'()5.(5)$? \*.+ +"0$ *.(' *' * ,0*'(1.
+ 1' #$Q&$# 32 (+$ -"00"A1&C $4"05(1"& $T5*(1"& '()*1& ."&.$&()*(") *&# .*5'$' +1C+$) '()*1&' 1& (+$ Z[\
&%"!
#: % "#R & #computational
: #$ homogenization
"PV# (+*& "..5))1&C 1& (+$ +"%"C$&1F$# %*.)"'()5.(5)$? J& (+$
,)$'$&( .*0.50*(1"&' (+$ %*61%5% $--$.(14$ ,0*'(1. '()*1&
$ (+$ ."&'(*&(' # R *&# # : #$&"($ (+$ 0"A$) *&# 5,,$) 1& (+$ %*.)"'()5.(5)$ 1' *3"5( P=^@ A+$)$*' *( Z[\ 0$4$0
#' "- #@ )$',$.(14$02@ *&# % 1' * %*($)1*0 ."&'(*&(
examples: porous aluminum
"001&C (+$ )*($ "- A")B +*)#$&1&C? !+$ 1&($)&*0
(+1' '()*1& )$*.+$' VR^? J( 1' "341"5' -)"% (+$ #$-")%$#
C$"%$()2 "- (+$ +"0$' 1& ]1C? H (+*( (+$ Z[\ 1& (+$ 5,,$)
30$ "! )$,)$'$&(' (+$ $--$.(14$ ,0*'(1. '()*1&@ A+1.+ ,*)( "- (+$ 3$&#$# '()1, 1' '53I$.($# (" ($&'1"& *&# (+$
Q&$# 32 (+$ -"00"A1&C
&!!!!!!!!!!!!!!!!!!!!!!!!!
! $4"05(1"& $T5*(1"&
P!S"!! ! !! #? 0(*&(3%. (> 5!% A$".',#"+%'"# L -(.% &#"-% 3+'",- '%.$0%.
5$' ."&.$)&1&C (+$ &5%$)1.*0 (1%$ 1&($C)*(1"& "- (+1' ,-+%4'"+,(- %#%*%-+31 F9% $-.%>('*%. "-. .%>('*%. 4%6
1(5(14$ %"#$0 *)$ #1'.5''$# 1& #$(*10 1& D%1( $( *0? (*%+',%3 (> +9% *"0'(*%39 "'% 39(J- ,- S,41 V1 M+ +9% #%>+
*>? 3,.% +9% 3+',& ,3 5=%. ,- "=,"# B9(',N(-+"#C .,'%0+,(-D +9%
.,3&#"0%*%-+ ,- +'"-3!%'3% B!%'+,0"#C .,'%0+,(- ,3 #%>+ >'%%1
(+$ ,)$'$&( .*0.50*(1"&' (+$ %*($)1*0 ,*)*%$($)' -") M+ +9% ',49+ 3,.% +9% '(+"+,(- (> +9% 0'(33 3%0+,(- ,3 &'%6
*0$# *05%1&5% WW :R=R #$($)%1&$# 32 4*& #$) W* 30',)%.1 M3 &$'% )%-.,-4 ,3 0(-3,.%'%. +9% )%9"!,($' (>
> +*4$ 3$$& 5'$#X $0*'(1. ,*)*%$($)'Y '+$*) %"#505' +9% 3+',& ,3 $-,>('* ,- "=,"# .,'%0+,(- "-.D +9%'%>('%D "
P"H ' :RL U8*@ 350B %"#505' ' ! <"V ' :RL U8* *&# 3,-4#% #"E%' (> %#%*%-+3 (- +9% *"0'(#%!%# 3$>50%3 +(
3,*$#"+% +9% 3,+$"+,(-1
'1(2 ,*)*%$($)'Y "R ! :RV '&P @ % ! :S"V@ $ ! S"L@ I- +9,3 %="*&#% +J( 9%+%'(4%-%($3 *,0'(3+'$0+$'%3
!"
V:"L U8*@ #: ! :<R U8*? 0(-3,3+,-4 (> " 9(*(4%-%($3 *"+',= *"+%',"# J,+9 ?2 "-.
VUW !(#$*% >'"0+,(- (> !(,.3 "'% 3+$.,%.1 F( 4%-%'"+% "
'"-.(* .,3+',)$+,(- (> 0"!,+,%3 ,- +9% *"+',= J,+9 " &'%6
(' 30',)%. !(#$*% >'"0+,(-D *"=,*$* .,"*%+%' (> 9(#%3 "-.
*,-,*$* .,3+"-0% )%+J%%- +J( -%,49)(',-4 9(#%3D >(' "
"/%*.)" .*0.50*(1"&' -") * +$($)"C$&$"5' '()5.(5)$@ +J( .,*%-3,(-"# :;<D +9% &'(0%.$'% >'(* X"## B?RR?C "-.
'$&($# 32 (+$ Z[\' '+"A& 1& ]1C? L +*4$ 3$$& .*))1$# /*,+ B?RRLC 9"3 )%%- ".(&+%.1 F9% :;<3 $3%. ,- +9%
1%50*(1&C ,5)$ 3$&#1&C *( * ,)$'.)13$# %"%$&( )*($ 0"#0$#"+,(-3 "'% &'%3%-+%. ,- S,41 @1
(" = ' :R= N % '&: ? J& ]1C? = (+$ %"%$&(E.5)4*(5)$ "#$% '% M"&("5) ,0"(' "- (+$ $--$.(14$ ,0*'(1. '()*1& 1& (+$
*% )$'50(1&C -)"% (+$ %1.)"/%*.)" *,,)"*.+ 1' #$-")%$# %*.)"'()5.(5)$ *&# 1& (+)$$ #$-")%$# Z[\'@
#$%& '() *& O-.%>('*%. ( "-. .%>('*%. * 0(-54$'"+,(-3 (> +9%
&($#? !" C14$ *&*"0'(*%39
1%,)$''1"& "- (+$ 1&O5$&.$ "- (+$ ."))$',"&#1&C (" #1--$)$&( ,"1&(' "- (+$ %*.)"'()5.(5)$
!"#$% &'()#%* ($+#,-%. ,- /%0+1 212 $3,-4 " 3%&"'"+% 56 191

&'( 3$/$%$&4 *5 &'( %(6&,.) .7$1 $1 )*.8(8 /*%1$8(,.9)4 *% &'( 0$%$060 ,(I6$,(8 1$>( B$%/)68$%= &'( %609(, *5
!"# $%&'.%
0$)8(, &'( &'(
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homogenization schemes &'.& &'( 0(&'*8 ,(.)$1&$/.))4 8(1/,$9(1 &'( (3*)6&$*% *5 &'(
0$)8(, &'.% &'(;'(
0$/,*1&,6/&6,(:
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9((% =(%(,.&(8 BJ$=: K9D: ;'( .3(,.=(8 9('.3$*6, *5 &'(1(
3*$81D *5 . ,.%8*0 !"#2 FL 8$55(,(%& ,.%8*0 !"#1
FL !"#1 $1 (7-(/&(8 &* 9( ,(-,(1(%&.&$3( 5*, &'( ,(.) ,.%8*0
9((% =(%(,.&(8
1&,6/&6,( BJ$=: K9D:
+$&' . =$3(% ;'( 5,./&$*%
3*)60( .3(,.=(8*59('.3$*6,
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'(&(,*=(%($&$(1:
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3$*6,2 96& .)1* &* 8(1/,$9( 0(/'.%$/.) &,.%15*,0.&$*%1 *%)4 .1*5
.% FL@%
!"#1 $1 (7-(/&(8 &* 9( ,(-,(1(%&.&$3( 5*, &'(
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statistical representation of texture
crystallite orientation description
0 1 0 1
X x
• rotation matrix relating @ Y A = Q@ y A
reference to crystal frame
Z z
infinitesimal volume
of orientation space
• probability density to find dV

volume fraction of crystallites ⌫⌘ = f (Q) dQ
V
at a point in orientation space
crystallite orientation
distribution function
(CODF)
194
orientation space
• Bunge (1982) z-x-z rotation
1
dQ = 2
d'1 dcos d'2
8⇡ '1
sin '2
= 2
d'1 d d'2
8⇡
195
orientation space discretization
• Bunge (1982) z-x-z rotation
1
dQ = 2
d'1 dcos d'2
8⇡ '1
sin '2
= 2
d'1 d d'2
8⇡
.Z
discrete volume of
orientation space
f i = ⌫i dQ
boxi
196
representation by discrete number of orientations
• how to select a given number of

orientations to best represent an
orientation distribution ?
box spacing
!
i i
i f sin
p(Q ) =
max(f sin )
197
• how to select a given number of

C!
orientations to best represent an C1!
orientation distribution ?
2 box spacing
!
C!
⇤i i 3
n = round(C⌫ )
0.5
1
2
N
X
⇤i !
n = N⇤ 1
i=1
n*
n* == 010 1
2
0 1
3 1
3 2 2 0
3 1
1 0
Eisenlohr, P., & Roters, F. (2008). Selecting sets of discrete orientations for accurate
texture reconstruction. Computational Materials Science, 42(4), 670–678.
198
• systematic over-prediction
at (relatively) low numbers
of discrete orientations
199
• systematic over-prediction STAT

at (relatively) low numbers 100
(! )*+
of discrete orientations hybrid
"#$%! &! '

IA
IA
!
• blend of probabilistic and 10-1
deterministic schemes
(“hybrid”)
10-4 10-2 100 102
N*/N
200
finite element method
purpose
• generate an approximate solution to
• a boundary value problem (field problem) on
• an (irregular) domain
• governed by (a system of) partial differential equations (PDEs)
201
classification of PDEs
F (x, y, . . . , u, u,x , u,y , . . . , u,xx , u,xy , u,yy , . . .) = 0
independent dependent
variables variable
• order: highest derivative
• linear/non-linear: in dependent variable or its derivative
202
classification of second-order PDEs
A u,xx + B u,xy + C u,yy = D
• elliptic (heat conduction, electrostatics) B2 4AC < 0

u,xx + u,yy = f (x, y)
• parabolic (diffusion) B2 4AC = 0

u,xx = u,t
• hyperbolic (wave equation) B2 4AC > 0

c2 u,xx u,tt = 0
203
governing PDE
u satisfies PDE
everywhere
• strong form F =0
u satisfies PDE on
average in domain
Z
• weak form ⌘F = 0
⌦
function space for u has
infinite dimension…
204
discretization of function space and domain
• “triangulation” of domain
• low-order polynomial in
each element
p = a1 node
+ a2 x + a3 y element
+ a4 xx + a5 xy + a6 yy
+ ...
205
approximation within single element
nodal
value function
• function determined by
nodal values
• edge values only

depend on values at
shared nodes
node
element
206
approximation within domain
N
X
• globally continuous u(x) = 10 ui Ni (x)
14
5
i
11 15
6
2
16
12 18
• uniquely defined by set of nodal 3 7
values 1
{ui }
8 17
4
13
• interpolation by basis functions Ni (xk ) = ik

Figure 1.7: Global numbering of nodes
Figure 1.8: The graph of a nodal basis function: it looks like a207
camping tent.
solution to weak form
Z
• nodal basis functions
as test function
Ni F = 0
system of N
equations to solve
for unknown nodal
degrees of freedom
208
1.1 illustrates an idealization of a taut wire. The wire is under prestress by the fo
d to be uniform along the length of the wire. The left-hand end is immovably fixed, wh
and end is held in a fixture which can slide perpendicularly to the axis of the wire (occas
example problem: taut wire
to as a “roller”). A transverse force FL is applied at the movable end. In addition
some distributed force q (in physical units of force per unit length) acting along the
tance gravity). The transverse displacement is a function of both the axial coordinate
e t, w = w(x, t) . The transverse displacement is assumed to be very small compared
of the wire. The deformation in Figure 1.1 is highly magnified in order to be apparen
1. Schematic of taut wire
alance equation
P. Krysl, Thermal and stress analysis with the finite element method, Pressure Cooker Press, 2010
e a segment of length ∆x of the wire (see Fig. 1.2). The forces acting on the 209
segment
may be some distributed force q (in physical units of force per unit length
(for instance gravity). The transverse displacement is a function of both t
the time t, w = w(x, t) . The transverse displacement is assumed to be ve
length of the wire. The deformation in Figure 1.1 is highly magnified in o
2 Thermal and Stress Analysis with the FEM
governing equation
′′ ∂ 2 w(x)
w (x) = ,
∂x2
and we equate the resultant of the vertical forces to the inertial force (Newton’s la
a balance equation for the taut wire
P w′′ + q = µẅ ,
∂2w
Fig. 1.1. Schematic of=taut
where ẅ
∂t2
wire
is the acceleration.
P w00 + q = µẅ
1.2 Balance equation
We take a segment of length ∆x of the wire (see Fig. 1.2). The forces acti
Fig. 1.2. The forces acting on a segment of the taut wire
prestressing forces in either cross-section and the resultant of the distribu
the deflection is very small compared to the span, w ≪ L, and we also ass
wire is very small, w′ = ∂w/∂x ≪ 1. These geometrical features are introdu
1.3 horizontal
the forces. In the Boundary
P. Krysl,
conditions
Thermal and stressdirection weelement
analysis with the finite havemethod,
justPressure
the Cooker
twoPress,
prestressing
2010 fo
and hence theyThe cancel.
functionIn w the verticalthedirection
that describes we add takes
transverse deflection up the components
two arguments, x, an
210
on a rectangular domain shown in Fig. 1.3: 0 ≤ x ≤ L, and 0 ≤ t ≤ t̄. The deflectio
may be some distributed
ment, force q (in physical units of force per unit length
(for instance gravity). The transverse displacement is a function of both t
w(0, t) = w̄0 (t) .
the time t, w = w(x, t) . The transverse displacement is assumed to be ve
As we shall find out, there is a good reason why this kind of conditio
length of the wire. The deformation
essential boundaryin Figure 1.1 is highly magnified in o
condition.
boundary condition At the other end the boundary condition is of a different nature. It is
as we have to derive it. Again, we take a short section of the wire of leng
time there are terms that are multiplied by ∆x, but there are also other
latter survive when we make ∆x go to zero
∂w
−P (L, t) + FL (t) = 0 .
∂x
w(0, t) = w̄This
(t)boundary condition is simply the balance of forces at the end of the
0 this kind are called natural boundary conditions.
of
Fig. 1.1. Schematic of taut wire
“essential”
boundary condition
1.2 Balance equation

We take a segment of Fig. length1.4. The∆xforcesof the
actingwire on the(see Fig.end
right-hand 1.2).
of theThe forces acti
taut wire
prestressing forces in either cross-section and the0 resultant of the distribu
“natural” boundary
the deflection is very small compared to the span, w ≪ L, and we also ass
condition
P w (L, t) = F L (t)
wire is very small, w′ = Exercise
∂w/∂x 1. ≪ 1. These geometrical features are introdu
the forces. In the horizontal

P. Krysl, Thermal and stressdirection weelement
analysis with the finite havemethod,
justPressure
the Cooker
twoPress,
prestressing
2010 fo
and hence they cancel. In the vertical direction we add up the components
211
initial condition
• position w(x, 0) = w̄(x)
• velocity ẇ(x, 0) = v̄(x)
212
Galerkin method of weighted residual static case for

simplicity
• approximate fulfillment of the 00

governing equation(s) by
P w (x) + q(x) = rB (x)
Z L
!
• minimizing the residual rB (x) dx = 0
0
Z L
• weighting the residual by test !
⌘(x) rB (x) dx = 0
function 0
Z L
• use multiple test functions with !
⌘j (x) rB (x) dx = 0
limited support 0
213
Substituting for the balance residual, we get two terms
2.5 Shifting
! L derivatives ! L ! L
shifting
2.5ηjShiftingderivatives
(x)r (x) dx =for piecewise
derivatives η (x)P w linear
′′
(x) dxapproximation
+ ηj (x)q(x) dx .
B j
0
Substituting for the balance 0residual, we get two terms 0
! LSubstituting
Integration by parts for the
may ! balance
Lbe appliedresidual,to the wefirst
get
! L
two terms
term on the right-hand sid
! L′B (x) dx =
ηj (x)r η j !
(x)P L w ′′
(x) dx + η j ! L
(x)q(x) dx .
′ ′ ′ ′′
0(ηj P w ) η=(x)r ηj P w (x) +dx
0 ηj=P w η (x)P w′′ (x) dx 0 + ηj (x)q(x) dx .
j B j
0 0 0
Integration
and integratingby parts frommay 0 beto Lapplied
we obtain to the forfirst
the term
left-handon the sideright-hand side
Integration by parts may be applied to the first term on the right-hand
! ′ ′ ′
(ηj P w ) = ηj ′P w + ηj P w L
L ′ ′′
(ηjjP w′ ) = dxη= ′ [η ′P w ′ ] = ′′η (L)P w ′ (L) − η (0)P w ′ (0)

j P wj + ηj0P w j j
and integrating
0 from 0 to L we obtain for the left-hand only first side
derivatives
! Land integrating
Therefore we see that fromwe 0canto replace
L we obtain the term for the
with left-hand
the second side derivatives
! ′ ′ ′ L ′ ′
(η
! Lj L P w ) dx = [η j P w ] 0 = η j (L)P w (L) − η j ! L (0)
(0)P w
′ ′ ′ L ′ ′
0 (η′′j P w ) dx = [ηj ′P w ]0 = ηj (L)P′ w (L) − ηj (0)P ′ w
′ (0)
η P w dx = η (L)P w (L) − η (0)P w (0) −
j0 j j j η P w dx .
Therefore
0 we see that we can replace the term with the0 second derivatives as
! Therefore we see that we can replace the
ThisL does the trick: the second derivatives are gone term
! with the second derivat
L from the trial functi
ηj P! wL′′ dx =and
first derivatives, ηj (L)P w′ (L) − ηjlinear
the piecewise ′
(0)P wfunctions
(0) − ηj ′!Pwe
that ′
L spoke
w dx . about ar
0 ηj P w′′ dx = ηj (L)P w′ (L) − ηj (0)P w′ (0)0 − ηj ′ P w′ 214
dx .
essential boundary condition
• fix the value(s) of

the trial function
w(0) ⌘ w̄0
215
finite element method will need to put up with an imbalance (residual) r
F
is applied
natural boundary condition
rF = −P w′ (L) + FL .
We may take a list from the book written for the ba

function and integrate. In this case integration mea
• direct control of where rF “lives”. Since we have taken ηj (x) for the b
derivative not here, evaluated on the boundary. Therefore the weigh
feasible may be written as
will need to put up with an imbalance (residua
ηjis applied
(L)r F = η j (L)(−P w ′
(L) + FL )
′
• r =
introduce residual Unfortunately,
F −P w (L) + just
we cannot FL .set
ηjWe
(L)rmay
F = take
η j
a list
(L)(−P from
w ′
(L) the
+ Fbook
L) = 0
written for t
function and integrate. In this case integration
Therewhere
are two
rF ways in which
“lives”. Since we thishave
could happen:
taken ηj (x) eit
for
we said above
here, is in general
evaluated on the not going to
boundary. happen),the
Therefore or
however:
mayallbeitwritten
means is asthat the force FL does not pl
not what we want. So we cannot keep the natural b
′
η (L)r
own. Overj the years,
F = η (L)(−P w
jthe following (L)clever
+ FL )manipulat
216
natural boundary condition
Z L
• combine nj rB dx + nj (L)rF = nj (L)P w0 (L) nj (0)P w0 (0)
both 0
Z L Z L
residuals
n0j P w0 dx + nj q dx
0 0
+ nj (L)( P w0 (L) + FL )
= nj (0)P w0 (0)
Z L Z L
n0j P w0 dx + nj q dx
0 0
force to zero
+ nj (L)FL
=0
217
i=1 i
w(x) =also called
Ni (x)w ,
i where
degrees of freedom.
the wi ’s are the Thecoefficients
Ni (x)’s areofknown (suitably
the linear combic
finite element method where the the wi ’snumber
i=1 are theof coefficients
alsotermscalled inofthe
N degrees thetrial linear
of freedom.combination
function The Ni(real
matches numbers)
the number
(x)’s are known of
also called degreesthe of freedom.
the number of Theof Ni (x)’sN are known be (suitably chosen) bas
where the because
wi ’s are thenumber coefficients of terms
unknowns
the linear in combination
needs theto trial function
matched to
(real matches
the numb
numbers) th
the number ofSubstituting
terms N because in the intotrialthe
(2.14),function
number ofmatches
unknowns the needs
number to of
be the test f
matched
also called degrees of freedom. The Nwe i
obtain
(x)’s are known (suitably chosen) bas
because the number of unknowns needs to be matched to the number of equa
the number of terms N in"Substituting the trial Nfunction into (2.14),
matches
"
wethe
obtain
number of the test f
stiffness matrix and Substituting
loadthe vector into (2.14), Lwe obtain ! L
because number
ηj (L)Fof unknowns ηj ′ P needs NiL′to
" wibe dxmatched ηj qtodxthe="number
0,L j = of 1, equ
L− !+
N ..., N
Substituting" into (2.14),
! N 0η we obtain− " Lηj ′ P 0 ′ w dx +
L j (L)FLi=1 N i i ηj q dx = 0,
′ ′
ηj (L)FL − " ηj P Ni wi dx + 0" ηj q i=1 dx = 0, j = 1,0..., N ,
N
which0may L
′
be! simplified
i=1 ′
to 0 L
• residuals ηj (L)FL − ηj Pwhich N# imaywi dxbe +simplified ηj q$dxto = 0, j = 1, ..., N ,
0
which may be simplified !
to
i=1 N " L 0 " L
′ N # ′ " $ "
ηj (L)F # L − η P
j !i
$ N dx L w i + η j q dx = 0,L j = 1,
which may be simplified
! N " L to i=1 ηj (L)F 0 L− " L ηj ′ P Ni ′0 dx wi + ηj q dx =
′ ′
ηj (L)FL − # " η j P Ni dx $ w i=1i + " 00 ηj q dx = 0, j = 1,0..., N
! N η0jL(x = 0) = 0, ηj ∈ C0 L, j = 1, ..., N , w(x = 0) = w̄
i=1 0
ηj (L)FL − ηj ′ P Ni ′ dx ηj (xw=i + 0) = 0,ηj qηdx j ∈= C0, , j = 1, ..., N N, w
With 0
=the
ηj (x i=1 0) definitions
=0 0, ηj ∈ C , j = 1,0..., N , w(x = 0) = w̄0 , w ∈ C
" LWith the definitions 0
η (x
With the definitions
j = 0) = 0, ′ η j ∈ ′ " ,
C j = 1, ..., N , w(x = 0) = w̄0 , w ∈ C
• stiffness matrix Kji = ηj P Ni dxL,
" L 0 K = η ′
P N ′
dx ,
With the definitions ji j i
Kji = "andηj ′ P Ni ′ dx , 0
0L
Kji = ηj ′ P Ni ′ dx and, " L
and 0 L = η (L)F + ηj q dx " L
j j L
• load vector " L Lj = 0ηj (L)FL + ηj q dx
and 0
Lj = ηjwe(L)F L +
may write η j q dx
"0 L (2.18) in the form
Lj = ηj (L)F + weη may
q dx write (2.18) in the form
N L j
we may write ! (2.18) in
0 the form
Kji wi = L ! N, j = 1, ..., N
XN j
we may
!N write i=1
(2.18) in the form Kji wi = Lj , j = 1, ..., N
• algebraic system K
Kji wi ji
w = L
= Lij , j j= 1,
, i=1
j
..., N
= 1, . . . , N
!N
i=1 i=1
Kji wi = Lj , j = 1, ..., N
i=1 218
spectral method
outline
• background and
opportunities
• methodology
• exemplary results
• limitations
219
spectral method
background
macromechanics
• complex geometry
• finite element method

established
220
spectral method
background
micromechanics
• periodic geometry
• shape-conforming mesh
• regular grid
• finite element method

challenged by large
number of degrees of
freedom
221
spectral method
opportunities
• one-to-one comparison to • optimization

experiment
• constituent properties
• verification of constitutive • morphology
assumptions
• orientation distribution
• misorientation distribution
• research and knowledge
• influence of microstructural • computational homogenization
parameters
• localization
• hot spots
• damage nucleation
222
spectral method
methodology
historical development
• Moulinec, H., & Suquet, P. (1994). 
A fast numerical method for computing the linear and nonlinear properties of composites. 
C. R. Acad. Sci. Paris Ser. II, 318, 1417–1423.
• Moulinec, H., & Suquet, P. (1998). 
A numerical method for computing the overall response of nonlinear composites with complex
microstructure. 
Computer Methods in Applied Mechanics and Engineering, 157(1-2), 69–94.
• Lebensohn, R. A. (2001). 
N-site modeling of a 3D viscoplastic polycrystal using Fast Fourier Transform. 
Acta Materialia, 49(14), 2723–2737.
• Lahellec, N., Michel, J. C., Moulinec, H., & Suquet, P. (2001). 
Analysis of inhomogeneous materials at large strains using fast Fourier transforms. 
In C. Miehe (Ed.), Proc. IUTAM Symposium (pp. 247–258). Solid Mechanics and its Applications, 108. Dordrecht, The
Netherlands: Kluwer Academic Publishers.
• Lebensohn, R. A., Kanjarla, A. K., & Eisenlohr, P. (2012). 
An elasto-viscoplastic formulation based on fast Fourier transforms for the prediction of
micromechanical fields in polycrystalline materials. 
Int. J. Plast., 32-33, 59–69.
• Eisenlohr, P., Diehl, M., Lebensohn, R. A., & Roters, F. (2013). 
A spectral method solution to crystal elasto-viscoplasticity at finite strains. 
Int. J. Plast., 46, 37–53.
223
spectral method
methodology
finite strain kinematic framework
reference coordinates
e
y = Fx + w
deformed coordinates
@y e
@w
=F +
@x @x
e
F =F +F
224
spectral method
methodology
linear reference material
• arbitrary rate-dependent P(x) = f (x, F, Ḟ, v)

constitutive law
• linear comparison P(x) = AF(x) + P(x) AF(x)

material of stiffness | {z }
= AF(x) + ⌧ (x)
polarization
field
225
spectral method
methodology
static equilibrium
• divergence-free 0 = Div P(x)

stress field = Div (AF(x) + ⌧ (x))
n o
= A [ (x) ⌦ r] + ⌧ (x) r
Z n o
1 i k·x
• transformation 0= 3
e A [ (k) ⌦ i k] + ⌧ (k) i k dk
(2⇡)
into Fourier space ⇣n o ⌘
= F 1 A [ (k) ⌦ i k] + ⌧ (k) i k
• equilibrium n o
0 = A [ (k) ⌦ i k] + ⌧ (k) i k
fulfilled if
226
spectral method
methodology
static equilibrium
n o
• equilibrium 0 = A [ (k) ⌦ i k] + ⌧ (k) i k
condition
• equivalent to A [ (k) ⌦ k] k = ⌧ (k) i k

A(k) (k) = ⌧ (k) i k for all k 6= 0
• “acoustic tensor” A(k) a = A [a ⌦ k] k
227
spectral method
methodology
equilibrated deformation map
A(k) (k) = ⌧ (k) i k for all k 6= 0
(
1
A(k) ⌧ (k) i k if k 6= 0
(k) =
(0) if k = 0
228
spectral method
methodology
equilibrated deformation gradient
(
1
A(k) ⌧ (k) i k if k 6= 0
(k) =
(0) if k = 0
(
1
A(k) ⌧ (k) (k ⌦ k)
F(k) =
F(0)
(
(k) ⌧ (k) if k 6= 0
=
F if k = 0
229
spectral method
methodology
iterative algorithm
⌧ =P AF
(
(k) ⌧ (k) if k 6= 0
F(k) =
F if k = 0
h i
e
F(x) = (x) ⇤ P(F(x)) AF(x)
= (x) ⇤ P(F(x)) + (x) ⇤ [AF(x)]
| {z }
= (x) ⇤ P(F(x)) + e
F(x)
230
spectral method
methodology
iterative algorithm
• fix-point iteration e
F(x) = e
(x) ⇤ P(F(x)) + F(x)
( !
1
(k) {P(k)}n if k 6= 0
{F(x)}n+1 = {F(x)}n F
F n
{F BC }n+1 if k = 0
⇢
@F
• boundary {F BC }n+1 = F 0
+ ḞBC t P n
PBC
@P
condition n
231
spectral method
exemplary results
comparison between FEM and spectral method
• load case
232
spectral method
exemplary results
comparison between FEM and spectral method
55
• mesh 163
convergence of 323
643
volume-average 163
50
response
Pyz / MPa
323–2563
c t r a l
FEM spe d
et h o
m
45
40
0 0.05 0.1 0.15 0.2
Fyz
233
spectral method
Author's personal copy
P. Eisenlohr et al. / International Journal of Plasticity 46 (2013) 37–53 4
exemplary results 0 0.4
comparison between
FEM and spectral method
163 crystallites
323 2563
643 1283
(a) Finite element method simulation (b) Spectral method simulation
Fig. 6. Local shear deformation gradient F yz at average shear deformation of F yz ¼ 0:2 mapped onto deformed configuration. Light arrow: intense she
emanating from close to a horizontal grain boundary into neighboring grains. Dark arrow: geometry evolution in FEM in contrast to essentially consta
geometry for spectral method.
234
3 3
spectral method
Author's personal copy
46 P. Eisenlohr et al. / International Journal of Plasticity 46 (2013) 37–53
exemplary results 0 0.1 GPa
comparison between
163 crystallites
323 2563
643 1283
(a) Finite element method simulation (b) Spectral method simulation
Fig. 7. Local first PIOLA–KIRCHHOFF shear stress P yz at average shear deformation of F yz ¼ 0:2 mapped onto the deformed configuration. Arrows highlight tw
examples of low-stress grains within the aggregate that are captured at all resolutions for the spectral method but emerge for the FEM only at high
resolution.
235
spectral method
exemplary results
resolution
10 100
comparison between 108

0.1
1
FEM
106 0.01
cpu time / s
r
ea
lin
104
spectral
method
102
104 106 108
elements or grid points
236
spectral method
exemplary results
International Journal of Plasticity 27 (2011) 707–727
Contents lists available at ScienceDirect
International Journal of Plasticity

journal homepage: www.elsevier.com/locate/ijplas
Modeling the viscoplastic micromechanical response of two-phase

materials using Fast Fourier Transforms
S.-B. Lee a,⇑, R.A. Lebensohn b, A.D. Rollett a
a
Department of Materials Science and Engineering, Carnegie Mellon University, Pittsburgh, PA 15213, USA
b
Materials Science and Technology Division, Los Alamos National Laboratory, Los Alamos, NM 87845, USA
a r t i c l e i n f o a b s t r a c t
Article history: A viscoplastic approach using the Fast Fourier Transform (FFT) method for obtaining local
Received 9 October 2009 mechanical response is utilized to study microstructure–property relationships in compos-
Received in final revised form 31 August 2010 ite materials. Specifically, three-dimensional, two-phase digital materials containing iso-
Available online 15 September 2010
tropically coarsened particles surrounded by a matrix phase, generated through a Kinetic
Monte Carlo Potts model for Ostwald ripening, are used as instantiations in order to calcu-
Keywords: late the stress and strain-rate fields under uniaxial tension. The effects of the morphology
Micromechanical modeling
of the matrix phase, the volume fraction and the contiguity of particles, and the polycrys-
Composite materials
Stress and strain-rate fields
tallinity of matrix phase, on the stress and strain-rate fields under uniaxial tension are
Viscoplasticity examined. It is found that the first moments of the stress and strain-rate fields have a dif- 237
ferent dependence on the particle volume fraction and the particle contiguity from their
spectral method
714 S.-B. Lee et al. / International Journal of Plasticity 27 (2011) 707–727
exemplary results
• percolating vs
granular matrix
• stress
• strain rate
Fig. 3. Two contrasting microstructures used for instantiation of the simulations: (a) a microstructure from the coarsening simulation with particle volume
fraction of !0.6; (b) a modified single-phase polycrystal (‘‘disordered” microstructure) wherein about 40 vol% of grains have the properties of the matrix
phase. (c) and (d) are the corresponding stress fields, and (e) and (f) are the strain-rate fields from the simulation of uniaxial tension in the coarsened and
modified polycrystal microstructures, respectively (each of stress and strain-rate scale bars is shown only once). Note the drastic difference in morphologies
of two microstructures and its effect on stress and strain-rate fields. The arrows indicate the direction of applied uniaxial tension.
238
spectral method
718 S.-B. Lee et al. / International Journal of Plasticity 27 (2011) 707–727
exemplary results
• different
contiguity
• stress
• strain rate
Fig. 7. Cross-sections of microstructures having (a) high particle contiguity and (b) low particle contiguity in Fig. 6 under uniaxial tension and the
corresponding stress fields ((c) and (d)), and strain-rate fields ((e) and (f)) (each of stress and strain-rate scale bars is shown only once).
239
in the BCC particles with increasing particle volume fraction. At high volume fractions, the distribution tends to be towards
that calculated for the BCC polycrystal. As the particle volume fraction increases, the average stress of the particles increases
spectral method
as noticed before, which results in the shift of the distribution curve to the right. At the microstructural scale, as the particle
contiguity increases with increasing volume fraction, particles in soft orientations are no longer shielded by the softer matrix
phase and load is transmitted to particles in harder orientations (i.e., at higher stresses). This provides a simple explanation
for the changes in skewness from left to right as the particle volume fraction increases.
However, the distribution of Taylor factors from the 643 isolated BCC voxels is quite different from that of the FFT sim-
ulation on the same voxels in a 64 " 64 " 64 simulation domain. This is because of the effect from the neighbors on the
stress and strain-rate state for each voxel during the FFT simulation. Note that, as n increases, the results from the BCC poly-
exemplary results
crystal case evolve toward to match the distribution of Taylor factors when those 643 voxels are isolated with no neighboring
interactions, such that the frequencies over the bins with both large and small stress values become higher while those over
the intermediate bins get lower.
4.2.4. Single crystal versus polycrystal matrix

Up to this point, the matrix phase has been treated as an FCC single crystal having a single orientation (‘‘cube” orienta-
tion). In reality, however, the matrix phase solidifies after liquid-phase sintering and is polycrystalline, as previously men-
tioned. In this section, we examine the effect of polycrystallinity of matrix on the stress and strain-rate fields under uniaxial
tension.
Fig. 10. Average strain-rate and its standard deviation of both particles and matrix phase in the microstructures from coarsening simulation with particle
volume fraction of !0.8 as a function of contiguity of particles. Note that the standard deviation of strain-rate decreases strongly in a linear fashion in the
matrix with increasing particle contiguity.
240
spectral method
limitations solution
• periodic structure • low-stiffness gaps
• high property contrast • alternative formulations
• strongly heterogeneous • regridding

deformation
241
announcements
homework
• finalize lab assignments of April 11 and 18
• due date April 27 (Sunday)
242
announcements
file transfer
mesh convergence (lab April 11)
• make a directory at 

/egr/research/CMM/MSE991/
SpectralMeshConvergence/$USER
• copy
• *.geom files of 20 and 40 grain structure
• material.config
• loadcase file
• *.spectralOut binary result file
243
announcements
file transfer
kinematic variability in 3D and 2D (lab April 18)
• make a directory at 

/egr/research/CMM/MSE991/
VariabilityColumnarEquiaxed/$USER
• copy
• *.geom files of equiaxed and sliced structures
• material.config
• loadcase file
• *.spectralOut files of all five simulations
244
spectral method for large property contrast
convergence of basic scheme
linear elastic media
• spectral radius of max C(x) min C(x) C(x)

R=
“Gamma” operator max C(x) + min C(x)
• distance to fix point ✏ / RN
• rate of convergence
proportional to contrast
factor
Michel, J. C., Moulinec, H., & Suquet, P. (2001).

A computational scheme for linear and non‐
linear composites with arbitrary phase contrast.
Int. J. Numer. Meth. Engng., 52(12), 139–160.
245
dual-phase steel example
microstructure
246
basic spectral scheme
body force compatibility
247
Augmented Lagrangian spectral scheme
body force compatibility
248
kinetics
arbitrary rate-dependent constitutive law
strain energy
density
functional
W
P(x) = = f (x, F, Ḟ, ⇠)
F(x)
first Piola– internal

Kirchhoff variables
stress
249
static equilibrium
direct variational formulation
inv. Fourier
transform
1
min W =) Div P(x) = F [P(k) i k] = 0
c[ (k)] := P(k) i k = 0
F
residual
body force
field
250
static equilibrium
try to find that deformation map

which causes the same body force
field in a linear homogeneous
reference medium
c[ (k)] := P(k) i k = 0
F
251
static equilibrium
reference
stiffness
P(x) = AF(x) = A Grad
c[ (k)] := A [ (k) ⌦ i k] i k = A(k) (k) = 0

P
body force field acoustic deformation map in

in reference tensor reference material
material
252
static equilibrium

body force field in
heterogeneous material
h i
c 1 c
P F [ (k)] ⌦ i k = A(k)
1
P(k) i k ⌦ i k = 0 8 k 6= 0
deformation
deformation map
in
gradient
reference
in
reference
material
material
cdirect [F(k)] := (k) P(k) = 0 8 k 6= 0
F
253
static equilibrium
mixed variational formulation
min W subject to F = Grad

F
Lagrange
L[F, , ⇤] = W multiplier
Z
+ F(x)⇤(x) · [Grad (x) F(x)] dx
B0
Z
1
+ [Grad (x) F(x)] · A [Grad (x) F(x)] dx
2 B0
penalty
254
static equilibrium
solution corresponds to saddle point
L n o
= P(x) F(x)⇤(x) + A F(x) Grad (x) = 0,
F(x)
L h n oi
= Div F(x)⇤(x) A F(x) Grad (x) = 0,
(x)
L
= Grad (x) F(x) = 0.
⇤(x)
255
static equilibrium
saddle point condition in Fourier space
n o
P(k) ⇤R (k) + A F(k) (k) ⌦ i k = 0
n o
1
(k) = A(k) AF(k) ⇤R (k) i k
(k) ⌦ i k F(k) = 0
256
static equilibrium
saddle point
8 n n oo9
>
<P(k) ⇤R (k) + A F(k) (k) AF(k) ⇤R (k) >=
cmixed [F(k), ⇤(k)] :=
F n o
>
: >
F(k) (k) AF(k) ⇤R (k) ;
=0
257
numerical solution
discretization • regular spatial grid
• associated Fourier grid
root finding algorithm • non-linear Richardson
• non-linear GMRES
• inexact Newton-GMRES
258
spectral solver — versatility
elastic inclusion problem
• isotropic elasticity
• 2048 x 2048
• uniaxial tension
103 Lagrange
Basic Lagrange
multiplier Polarisation
multiplier
Polarisation
Basic (filtered)
evaluations
Basic (filtered) Lagrange

2
10 multiplier
Basic Polarisation
Basic
(filtered)
101
Basic non-linear
inexact
RICHARDSON
NEWTON-GMRES
GMRES
1 -8
10 10-6 10-4 10-2 1 102 104
stiffness contrast
259
solutions
http://www.mathpages.com/home/kmath330/kmath330.htm
260

Computational Crystal Plasticity

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Computational Crystal Plasticity

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MSE 991 Special Topic:

Computational Materials Science

Chemical Engineering and Materials Science

materials in structural applications

beneficial mechanical properties

• strength / creep resistance

materials have multiscale hierarchy

the challenges: polycrystallinity

the challenges: microstructure

• dislocation slip • dislocation structure • mechanical twinning /

Bulatov, Cai: DDD mobility tensor,

Constitutive Phenomenological consult / improve

Apr 28 Finite element method Spectral method Sheet metal forming

F i g. 1.4. (a) A perfect simple-cubic crystal. (b) Displacement of two half-crystals

F i g. 1.4. (a) A perfect simple-cubic crystal. (b) Displacement of two half-crystals

(a) (b) (c)

F i g. 1.5. (a) An edge dislocation created by inserting a half-plane of atoms B. (b) A

geometrical characterization of dislocations

geometrical characterization of dislocations

F i g. 1.8. The larger circuit p on cross-section B encloses two smaller ci

geometrical characterization of dislocations

• Burgers vector conservation B

of dislocation line network

TENS l LE ST i A l N -PERCENT -10 a 3A

FIG. 2. Tensile stress-strain curves. Points indicate

FIG. 4 . Average dislocation density vs. resolved shear

stress values were halved and his tensile strain values 25

basic idea of DDD

compute and follow the dynamics

two-dimensional spatial discretization

two-dimensional spatial discretization

• smaller amount of data • only one dislocation

three-dimensional spatial discretization

• nodes connected by segments

three-dimensional spatial discretization

zero Burgers b14 4

F i g. 10.1. Dislocation network is represented by a set of nodes (circles) con-

three-dimensional spatial discretization

three-dimensional spatial discretization

• dislocation sources • rapid growth of segment

three-dimensional spatial discretization

force acting on a dislocation (segment) by either

@Etot ({ri , bij })

energy of dislocation network

Etot (C) = Eel (C, rc ) + Ecore (C, rc )

• elastic interaction • dislocation core

energy of dislocation network

Etot (C) = Eel (C, rc ) + Ecore (C, rc )

• analytic expression for integrals

• (double) sum over straight segments

• torque towards low-energy

where the sum is over• all segments

force acting on a dislocation (segment)

• Energy variation with position

• Peach–Koehler force f PK (x) = ( (x) · b) ⇥ ⇠(x)

) has to forceσ αβ (x)

contrary to atom motion in molecular dynamics (MD),

mobility function for over-damped motion

nodal velocity nodal forces

assumption of dislocation drag force

local force equilibrium (no acceleration) X

weak(er) form of force balance

exemplary mobility tensor: face-centered cubic

(possible) anisotropy of glide mobility for edge and screw

• Jirásek & Bazant: “Inelastic Analysis of Structures” 

• Chadwick: “Continuum Mechanics” 