Comput Mech (2008) 42:147170

DOI 10.1007/s00466-007-0176-8
ORIGINAL PAPER
Predictive multiscale theory for design of heterogeneous materials
Wing Kam Liu Cahal McVeigh
Received: 14 December 2006 / Accepted: 10 March 2007 / Published online: 11 April 2007
Springer-Verlag 2007
Abstract A general multiscale theory for modeling
heterogeneous materials is derived via a nested domain based
virtual power decomposition. Three variations on the theory
are proposed; a concurrent approach, a simplied hierarchi-
cal approach and a statistical power equivalence approach.
Deformation at each scale of analysis is solved either (a) by
direct numerical simulation (DNS) of the microstructure or
(b) by higher order homogenization of the microstructure.
If the latter approach is chosen, a set of multiscale homo-
genized constitutive relations must be derived. This is de-
monstrated using a computational cell modeling technique
for a four scale metal alloy. In each variation of the theory,
a transfer of information occurs between the scales giving
a coupled formulation. The concurrent approach achieves
a more comprehensive coupling than the hierarchical
approach, making it more accurate for dynamic fast time
scale simulations. The power equivalence approach is stron-
gly coupled and is useful for performing larger scale
simulations as the expensive multiple scale DNS boundary
value problems are replaced with statistical higher order
continua. Furthermore, these continua may be solved on a
single spatial discretisation using an extended nite element
framework, making the theory applicable within existing
high performance computing codes.
Submitted to a Special Issue of Computational Mechanics in Honor of
Professor Ladevezes 60th Birthday.
W. K. Liu (B) C. McVeigh (B)
Department of Mechanical Engineering, Northwestern University,
2145 Sheridan Road, Evanston, IL, 60208-3111, USA
e-mail: w-liu@northwestern.edu
C. McVeigh
e-mail: cahal@northwestern.edu
1 Introduction
Engineering materials are composed of complicated
microstructures which determine the materials processing
behavior, mechanical and physical properties and product
performance. Mechanical models involving direct numeri-
cal simulation (DNS) of the heterogeneous microstructure
(dislocations, grain boundaries, interfaces, embedded par-
ticles) through quantum mechanics (QM) [1], molecular
dynamics (MD) [28] or even continuum based methods
(CM) [9, 10] remains prohibitively expensive due to the vast
scale difference between the component and the underlying
microstructure in most engineering applications [1117]. It
is estimated that it will be 80years before the atomistic
simulation of fracture of a 1cm cube of copper is feasible,
according to the current rate of growth of computational
power.
As a result, homogenization theory has been used exten-
sively since the 1970s as a way of modeling engineering
components in terms of the average behavior of the micro-
structure [1820]. In this approach, the material is assumed
to consist of a periodically repeating representative volume
element (RVE) of the underlying microstructure. The hete-
rogeneous material is then approximated as a homogenized
continuum in which any point is represented via the average
mechanical response of an RVE. This average response is of-
ten derived via a hierarchical technique [2124] or bottom-
up approach. That is, the known material response at the
nest scale is used to derive the behavior at the next coar-
sest scale, and so on until the macroscale constitutive be-
havior is dened in terms of the distinct physics observed
at each scale e.g., dislocation movement, damage nucleation
and grain boundary formation. The resulting constitutive law
represents the macroscale effects in terms of the microscale
causes.
123
148 Comput Mech (2008) 42:147170
Although the microscopic architecture is generally quite
random in engineering materials, the periodicity assumption
is valid as long as the wavelength of deformation is much
greater than the size of the RVE i.e., the length scale of de-
formation must be much greater than the typical length scale
of the microstructural components. The periodicity assump-
tion is not valid where a sudden change in microstructure oc-
curs (e.g., a material interface) or when plastic deformation
localizes within the microstructure (e.g., between embedded
particles in alloys). Consequently, important material beha-
vior cannot be captured, such as the inherent inhomogeneity
of plastic deformation, localization in shear bands and the
effect of crack size/geometry on fracture behavior [2527].
These phenomena control important mechanical properties,
such as fracture toughness and strength, which ultimately
determine a products performance.
Hence the homogenization approach is sufcient for ma-
terials which exhibit a globally heterogeneous character but
fails when a local heterogeneity, such as an interface crack
or plastic strain localization, strongly inuences the overall
behavior. In such cases, the goal is to improve upon the
homogenization approach where and/or when the local he-
terogeneity occurs. This can be achieved by modeling the
body as a homogenized continuum whilst simultaneously
performing a direct numerical simulation (DNS) of the mi-
crostructure in a limited region where homogenization gives
a poor result [2843, 34, 4547]. The interaction between the
two solutions depends on the level of mathematical coupling
either through the boundary conditions on the DNS region
or through the governing equations.
The Quasi-continuum Method and the Bridging Scale
Method [42, 4850] are particular examples of this theory
where the direct numerical simulation is performed using
MD. Currently, the atomic region which can be examined
efciently remains extremely small and the technique has
been limited to the simulation of nanoscale applications such
as Carbon Nanotubes (CNT) and atomic scale phenomena
such as dislocation formation.
Other research has focused on extending the scope of the
conventional continuum mechanics framework to account
for heterogeneous microscale effects. Fleck and Hutchinson
[51] incorporated the second gradient of velocity directly
into the equations of motion through a couple stress mea-
sure which subsequently allowed phenomena such as har-
dening due to geometrically necessary dislocations [52, 53]
to be captured. Kadawaki and Liu [39, 40] modeled strain
localization in a granular material using a micromorphic
continuum [54] approach within the general framework of
the Bridging Scale Method. This work was extended by
Vernerey et al. [55] and McVeigh et al. [56] to model three
scales of nested localization in a high strength steel.
In related work, gradient effects have also been incorpora-
ted via the constitutive law to simulate non-local material
response particularly in ductile damage and fracture models
[57, 58].
Gradient enhanced models have the advantage of over-
coming the pathological localization effects associated with
modeling softening materials within a conventional conti-
nuum framework i.e., the failure of the solution to converge
upon renement of the spatial discretization. The introduc-
tion of a gradient term, whether directly through the gover-
ning equations or in the constitutive relation, introduces a
physical material length scale which acts to regularize loca-
lized deformation and hence mesh objectivity is achieved in
the numerical results.
These approaches share a common goal: to improve upon
the conventional continuumhomogenizationapproachwhere
necessary by including extra microscale information either
through DNS of the microstructure over a limited region,
or by introducing a microscale non-local behavior through
inclusion of the microscale deformation gradient.
Here we outline three variations on a general predictive
multiscale, multiresolution theory for simulating mechanical
response in terms of the underlying heterogeneous micro-
structure. This work is part of a larger project involving the
prediction of microstructural evolution due to environmen-
tal effects such as radiation. For example, small scale mo-
lecular dynamics simulations (10nm) are used to examine
the occurrence of atomic vacancies caused by atomic dis-
placement cascades in materials subjected to radiation. The
subsequent diffusion of atoms leading to microvoid and dis-
location formation is simulated using Kinetic Monte Carlo
and phase eld models (100nm). Hence the nal micro-
structure (voids and dislocations) is determined in terms of
the radiation parameters. The known microstructure is then
used to determine the performance of a component through
multiscale simulations ( 1m). It is this micron level mul-
tiscale simulation which we are focused on here.
The rst step is to separate the body into a region in which
homogenization is acceptable and a region in which extra
microscale information is required to achieve an accurate
solution. Initially we propose to obtain this extra informa-
tion by performing a coupled superimposed DNS of the mi-
crostructure in this area. Within the DNS region, due to the
wide range of length scales associated with the various mi-
crostructural components, certain microscale features will be
homogenized. A smaller scale nested DNS may be perfor-
med in which those features are modeled explicitly and so
on. Three variations on the resulting coupled formulation are
derived along with simple illustrative examples:
A concurrent formulation in which the homogenized
continuum simulation is directly coupled to nested direct
numerical simulations (DNS) of the microstructure. At
each time step, the boundary conditions for the DNS boun-
dary value problem are extracted from the homogenized
123
Comput Mech (2008) 42:147170 149
continuum solution whilst the homogenized continuum
solution is a projection of the DNS solution where the two
overlap. This approach works well for dynamic problems
involving wave propagation.
A hierarchical formulation in which coupling arises
because the homogenized solution provides boundary
conditions for the DNSboundary value problem. Although
less expensive than the concurrent approach, it does not
perform well in dynamic problems.
A power equivalence formulation in which the DNS is
replaced by a coupled higher order continuum. The consti-
tutive behavior of the resulting continuum is computed
via a statistical computational cell modeling technique.
In other words the average behavior of a representative
volume element (RVE) is computed in terms of the sta-
tistical variation in the microstructural architecture. This
approach is useful for larger scale simulations and avoids
dynamic wave problems associated with multiple mesh
resolutions; the multiple scale equations canbe solvedover
a single mesh.
Each approach can be used to examine a material at N scales
of interest depending on the application. In general the hie-
rarchical simulation is more useful for acting as an error
estimator when using the concurrent approach as it is less
expensive. The power equivalence approach is used for lar-
ger simulations where it is sufcient to treat the underlying
micromechanics in a statistical manner.
2 Virtual power domain decomposition
In the following section we split a heterogeneous body into
separate nested regions (or scales) depending on the resolu-
tion required. The total virtual internal power arising in the
body is computed in terms of the stress and virtual deforma-
tion within each region. The deformation measure (in this
case the velocity gradient) is decomposed into the relative
contributions associated with each scale while only the total
stress is considered within each scale. This has the effect of
producing a coupled formulation in which the deformation
at a scale depends on the deformation at ner scales and vice
versa. We call this the concurrent multiresolution approach.
An approximation is then made which decouples the formu-
lation, in that the coarse scale deformation no longer depends
on the ne scale solution. However the ne scale simulations
boundary conditions are still extracted from the coarse scale
simulation which provides a one way transfer of information.
We call this the hierarchical multiresolution approach.
2.1 Concurrent multiresolution formulation
A deforming body is rst decomposed into two domains;
in
0
, the wavelength of deformation is much greater than a
typical representative volume element (RVE) and the hetero-
geneous microstructure is approximated as a homogenized
continuum. The domain
1
represents the region where ho-
mogenization theory is invalid e.g., at a material interface
or strain localization region. The criterion used to select this
region is of crucial importance and is discussed later. The
deformation in this limited region is subsequently modeled
by DNS of the microstructural components. The total virtual
internal power is written as a summation over each domain,
in terms of the Cauchy stress and velocity gradient:
P
1
int
=
_

0
: L
0
d+
_

1
: L
1
d (1)
The stress
0
and velocity gradient L
0
are related through a
homogenized constitutive relation. Within the DNS domain

1
,
1
and L
1
are computed within the directly simulated
microstructure. Further nested sub-domains
n
can be added
in which smaller scale microstructural features such as dislo-
cations are explicitly modeled (Fig. 1). In general, N nested
scales of microstructure may be modeled in a progressively
more rened manner giving an N scale expression for the
virtual internal power:
P
N
int
=
N

n=0
_

n
: L
n
d (2)
As n increases, the eld resolution and solution accuracy
increase because a ner mesh is used and the DNS solu-
tion is naturally more accurate than the homogenized
solution. The difference between the solutions at each scale
forms the basis of a velocity decomposition into scale specic
components:
v
0
= v
0
v
n
= v
n
v
n1
n = 1 . . . N
v
n
=
N

n=0
v
n
in
m
N m n
(3)
where v
n
is the relative velocity at scale n. It is important
to note that v
n
exists in all regions
m
where N m n.
Hence v
0
exists and can be solved for over the entire body
and v
1
exists in
1
,
2
,
3
. . .
N
and so on. Similarly, the
velocity gradient can also be decomposed into scale specic
components:

L
0
= L
0

L
n
= L
n
L
n1
n = 1 . . . N
L
n
=
N

n=0

L
n
in
n
(4)
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150 Comput Mech (2008) 42:147170
Fig. 1 Shows how
superimposed DNS regions are
coupled to the homogenized
continuum solution. The
homogenized features at scale n
can be replaced by a direct
numerical simulation at scale
n +1 and so on
The virtual internal power expression becomes:
P
N
int
=
N

n=0
_

n
:
_
n

m=0

L
m
_
d (5)
Similarly, the virtual external power is:
P
N
ext
=
N

n=0
_

n
t
n

_
n

m=0
v
m
_
d
+
N

n=0
_

n
b
n

_
n

m=0
v
m
_
d (6)
where t
n
is a traction applied to the surface
n
between
n
and
n1
, and b
n
is a body force per unit volume applied
within
n
.
The virtual kinetic power is:
P
N
ki n
=
N

n=0
_

n
_
n

m=0

v
m
_

_
n

m=0
v
m
_
d (7)
where
n
is the density at scale n. Using the principal of
virtual power and performing integration by parts, the gover-
ning equations are:

n
_
n

m=0
v
m
_
+b
n
=
n
n

m=0

v
m
in
n
(8)
with boundary conditions:

n
0
= t
0
on
0

n1

n
n
=
n

n
n
on
n
(9)
where n
n
is the unit vector normal to
n
.
Unfortunately it is difcult to observe the coupling bet-
ween scales from governing equation (8) as it only tells us
about the behavior of
n
in
n
even though
n
is computed
in
n
,
n+1
,
n+2
. . .
N
. The coupling between scales is
now illustrated for a simple two scale heterogeneous elastic
body as shown in Fig. 2. The microstructure is assumed to be
known and is represented by a periodic step variation in the
Fig. 2 Shows a heterogeneous
elastic barmicrostructure is
given by a changing elastic
modulus. The macroscale (scale
zero) modulus is the average
microscale modulus. The
microscale modulus is used in
the scale one DNS simulation
123
Comput Mech (2008) 42:147170 151
elastic modulus. This equates to a one dimensional represen-
tation of a body consisting of a matrix with embedded hard
inclusions. The velocity gradient and stress are discretized
and decomposed at each scale:
L
0
= B
0
d
0

0
= D
0
L
0
_
in

L
1
= B
1

d
1

1
= D
1
_
L
0
+

L
1
_

in
1
(10)
where d
0
is a vector of the nodal velocities at scale zero
which exists over the whole body and

d
1
is a vector of the
relative nodal velocities within the scale one DNS
1
. Field
resolution is controlled by the spatial discretisation used at
each scale. The spatial derivatives of the mapping functions
at scale n are denoted by B
n
.
At scale zero (coarse mesh) the homogenized or average
macroscale elastic modulus D
0
is used. In this example a
volume average is used to compute D
0
, however in more
complicated applications asymptotic homogenization can be
used to nd the macroscale modulus accurately [5962]. At
scale one the microstructure is meshed explicitly and the mi-
croscale elastic modulus D
1
varies with the individual mi-
croscale components as shown in Fig. 2. In this example, the
scale one DNS
1
is limited to the area encompassing two
inclusions nearest the center of the bar as shown in Fig. 2.
Hence the simulation involves different constitutive behavior
and a different mesh resolution between each scale; it is a
multigrid multiphysics simulation. Interestingly, the micros-
cale elastic modulus D
1
is itself an average representation
of the atoms and defects which could be modeled directly
(DNS) at a smaller third scale.
We can now solve for the deformation at each scale. The
virtual internal power is composed of information pertaining
to two distinct scales:
P
1
int
= F
0
int

d
0
+F
1
int

d
1
(11)
Substituting Eqs. (10) into Eq. (5) and comparing to Eq. (11)
the internal nodal forces are:
F
0
int
=
_

0
B
0T
D
0
B
0
d
0
d
+
_

1
_
B
0T
D
1
_
B
0
d
0
+B
1

d
1
__
d
F
1
int
=
_

1
_
B
1T
D
1
_
B
0
d
0
+B
1

d
1
__
d
(12)
For simplicationof discussion, we neglect the kinetic power.
It is possible to solve directly for the nodal velocities by
equating the internal and external forces at each scale:

0
B
0T
D
0
B
0
d+
_

1
B
0T
D
1
B
0
d
_

1
B
0T
D
1
B
1
d
_

1
B
1T
D
1
B
0
d
_

1
B
1T
D
1
B
1
d

_
d
0

d
1
_
=
_
K
0
K
01
K
01T
K
1
__
d
0

d
1
_
=
_
F
0
ext
F
1
ext
_
(13)
The resulting nodal velocities at each scale are:
d
0
=
_
K
0
K
01
_
K
1
_
1
K
01T
_
1

_
F
0
ext
K
01
_
K
1
_
1
F
1
ext
_

d
1
=
_
K
1
K
01
_
K
0
_
1
K
01T
_
1

_
F
1
ext
K
01
_
K
0
_
1
F
0
ext
_
(14)
Within the overlapping region
1
the scale zero solution d
0
may be thought of as a projection of the scale one solution
d
1
onto the coarser scale zero mesh. This projection is obser-
ved in the dynamic two scale simulation performed using an
explicit central difference solution scheme shown in Fig. 3.
A ramped tensile force boundary condition is applied to the
right hand side of the bar as shown in Fig. 2; the left hand
side is xed. Twenty linear elements are used at scale zero
i.e., one scale zero element covers the area associated with
a single inclusion. The microstructure is meshed directly at
scale one
1
using 44 linear elements; two elements are used
to mesh each inclusion.
Conventional continuum mechanics predicts a homoge-
neous strain of 10e-3 in the bar. In the DNS region
1
, the
scale one strain
1
represents the actual strain eld within the
microstructure. The scale zero strain
0
in this region differs
from the conventional homogenized strain (10e-3); it is now
a coupled projection of
1
. In Fig. 3b, the mesh resolution
used at scale zero is identical to that used at scale one. In the
DNS region
1
, the scale zero strain
0
is now a projection
of the ne scale solution onto a mesh of equal resolution.
Hence the projection operation does not diminish the eld
resolution and the strain at scale zero
0
is equal to the strain
at scale one
1
.
Other features of this concurrent multiscale approach are
as follows:
Although the same time step has been used at both scales
here, a larger time step can easily be used to decrease cost
at scale zero due to the coarser spatial discretization and
greater stable time increment.
The concurrent approach offers an efcient way to
arbitrarily superimpose a DNS region onto a conventional
homogenized continuum simulation without having to
match nodes between meshes.
123
152 Comput Mech (2008) 42:147170
Fig. 3 a Shows how the scale
zero solution depends on the
scale one constitutive behavior
but is constrained by the
resolution at scale zero. b When
the same resolution is used at
each scale, the solutions
converge
0 0.5 1
7
8
9
10
11
x 10
-3
Position 10e-3m
E
n
g
i
n
e
e
r
i
n
g

S
t
r
a
i
n
0 0.5 1
7
8
9
10
11
x 10
-3
Position 10e-3m
E
n
g
i
n
e
e
r
i
n
g

S
t
r
a
i
n
0

a b
The strong coupling between the scales leads to quite
a complicated data structure due to the interdependence
of the solution variables. In practice an iterative scheme
should be used to ensure solution convergence at each time
step.
2.2 Hierarchical multiresolution simplication
It is often sufcient to have a less constrained coupling of
scales through the inter-scale boundary conditions alone. In
this case the solution at scale n is used to determine the boun-
dary conditions to apply at scale n+1 and so on in a top-down
manner. However, this approach is best used where dynamic
effects are not crucial and the user is interested in progres-
sively improving the solution accuracy by introducing extra
scales of analysis in a nested zooming approach.
We begin by rewriting the domain decomposition virtual
internal power expression given by Eq. (2) as:
P
N
int
=
N

n=0
_

n
: L
n
d
=
_

0
: L
0
d
+
N

m=1
_
N

n=m

n
_

m
: L
m

m1
: L
m1
_
d
(15)
The hierarchical approximation is based on the assumption
that the relative virtual power measure
_

m
: L
m

m1
:
L
m1
_
can be approximated in terms of the total stress
m
and the relative virtual velocity gradient

L
m
:

m
: L
m

m1
: L
m1

m
:
_
L
m
L
m1
_
=
m
:

L
m
in
n
n m (16)
This approximation has the effect of introducing a relative
virtual internal power measure
m
:

L
m
at each scale where

L
m
is the relative virtual velocity gradient. This imme-
diately decouples the solutions at each scale. Substituting
this approximation into Eq. (15), the virtual internal power
expression becomes:
P
N
int

N

m=0
_
N

n=m

m
:

L
m
d
=
_

n=0

n
:

L
n
d
(17)
A crucial difference between this hierarchical approach and
the previous concurrent approach is that the relative velocity
gradient elds at each scale

L
m
may now be solved over
the entire body . However, the smaller scales are generally
solved over a series of progressively smaller nested domains
as before.
Similarly, the virtual external power is:
P
ext
=
_

t
0

v
0
d +
N

n=1
_

n
t
n

v
n
d+
_

b
0

v
0
d
+
N

n=1
_

n
b
n

v
n
d (18)
The virtual kinetic power is:
P
N
ki n
=
_

0
v
0

v
0
d+
N

n=1
_

n
_
n

m=0

v
m
_

v
n
d
(19)
The governing equations are then

n
_
n

m=0
v
m
_
+b
n
=
n

m=0

v
m
in (20)
123
Comput Mech (2008) 42:147170 153
with boundary conditions:

n
0
= t
0
on
0

n1

n
n
=
n

n
n
on
n
(21)
Although the hierarchical governing equations (20) looks
very similar to concurrent governing equations (9), a subtle
difference is that Eq. (20) is true over the whole body .
Returning to the two scale elastic example used previously,
the internal nodal forces at each scale are now clearly decou-
pled (compare to the concurrent case in Eq. (12)):
F
0
int
=
_

B
0T
D
0
B
0
d
0
d
F
1
int
=
_

1
_
B
1T
D
1
_
B
0
d
0
+B
1

d
1
__
d
(22)
For simplicityof discussionthe kinetic power is againneglec-
ted and it is possible to solve directly for the nodal velocities
by equating the internal and external forces:

B
0T
D
0
B
0
d 0
_

1
B
1T
D
1
B
0
d
_

1
B
1T
D
1
B
1
d

_
d
0

d
1
_
=
_
K
0
0
K
10
K
1
__
d
0

d
1
_
=
_
F
0
ext
F
1
ext
_
(23)
The resulting hierarchical nodal velocities at each scale are:
d
0
=
_
K
0
_
1
_
F
0
ext
_

d
1
=
_
K
1
_
1
_
F
1
ext
K
10
_
K
0
_
1
F
0
ext
_
(24)
The scale zero solution is now completely decoupled from
scale one. The problem explained in Fig. 2 is now solved
using the hierarchical approach and the results are shown in
Fig. 4. As the scale zero resolution is increased to match the
scale one resolution, the strain
0
does not approach the scale
one solution
1
i.e., scale zero always returns the homogeni-
zed solution regardless of the eld resolution. The boundary
conditions for the scale one DNSboundary value problemare
provided by the scale zero displacement solution. In effect,
this is a one way transfer of information.
2.3 Concurrent versus hierarchical
2.3.1 DNS defect: static
The difference between the concurrent and hierarchical ap-
proaches can easily be illustrated by adding a microscale
defect within the DNS scale one region (Fig. 5). The homo-
genizedelastic modulus D
0
is assumedtoremainidentical. In
the concurrent solution, the scale zero strain
0
in the over-
lapping region
1
is a coarse scale projection of the scale
one strain
1
. Hence the scale zero solution shows some of
the characteristics of the scale one solution, albeit in a much
coarser manner.
In the hierarchical approach, the scale zero strain
0
is
simply the solution of the homogenized continuum which
provides the boundary conditions for the DNS boundary va-
lue problem. The scale zerosolutionis different for the hierar-
chical and concurrent approaches (one is coupled, the other is
not) and therefore the boundary conditions used for the DNS
simulation will also be different for each approach. Hence the
scale one solutions returned by each approach are different
as shown in Fig. 5.
2.3.2 DNS defect: dynamic
In many problems, an irreversible event such as void coa-
lescence or fracture will initiate within the DNS region and
dynamically propagate outwards fromits source. If the model
is realistic, the wave will continue into the surrounding co-
arse scale regions. This involves a transfer of information
from scale one to scale zero. As observed in the previous
Fig. 4 Shows the scale zero
and scale one solution for the
hierarchical theory. Addition of
extra scales of analysis still
increases the solution resolution
and accuracy. The difference
between the concurrent and
hierarchical solutions can be
observed by comparing to Fig. 3
0 0.5 1
7
8
9
10
11
x 10
-3
Position 10e-3m
E
n
g
i
n
e
e
r
i
n
g

S
t
r
a
i
n
0 0.5 1
7
8
9
10
11
x 10
-3
Position 10e-3m
E
n
g
i
n
e
e
r
i
n
g

S
t
r
a
i
n
0

123
154 Comput Mech (2008) 42:147170
Fig. 5 Shows the effect of adding a local defect to the microstructure.
In the concurrent approach
0
follows
1
in the DNS region while in
the hierarchical approach the scale zero strain
0
remains independent
examples, this projection occurs only in the concurrent ap-
proach. This is now illustrated with a 1D example in which
fracture is modeled within the DNS scale one region.
Consider a simple bar as before, meshed using 100 linear
elements at scale zero. One fth of the bar (at the center)
is chosen as scale one
1
and is meshed using 100 ele-
ments. Hence the mesh resolution is ve times greater at scale
one than at scale zero. For simplicity, each scale is modeled
as a homogenized continuum with the same average elastic
modulus. The bar is loaded in tension until an equilibrium
strain of 1% is achieved in the bar. At this time, fracture
within the DNS is approximated by a 50% reduction in the
elastic modulus of a single scale one element near the center
of the bar. This represents an irreversible material damage
phenomenon originating within the scale one DNS. Due to
the rapid nature of this fracture process an elastic wave
propagates away from the fracture source.
When the hierarchical formulation is used, the wave pro-
pagates towards the scale one/zero boundary and is reected
back because the boundary conditions match the decoupled
scale zero solution. The wave energy remains trapped inside
the scale one region as shown in Fig. 6. When the concurrent
approach is used the scale one wave within the DNS is pro-
jected onto the scale zero (coarse) mesh. The resulting scale
zero wave is free to propagate into the surrounding scale zero
region in a physical manner as shown in Fig. 6.
2.3.3 Inter-scale wave propagation
A further example is now given involving the passage of a
wave from a coarse scale region to a ne scale region and
out again. In general, this is known to lead to spurious wave
reection as the wave moves froma ne spatial discretization
into a coarser discretization. Special treatment is generally
necessary at the inter-scale boundary such as Xiaos Brid-
ging Domain Method [63], Berengers PML method [64],
Tos PMMS method [65] or Liu and coworkers Bridging
Scale Method [41, 44, 49, 50]. As unphysical wave reection
is related to the change in eld resolution between scales
(and not necessarily the changing constitutive behavior) it
can be illustrated by treating each scale as a homogenized
continuum with the same average elastic modulus.
We begin by considering a simple bar meshed using 100
linear elements at scale zero. Again, one fth of the bar (at
the center) is chosen as scale one
1
and is meshed using
20 elements. Hence the mesh resolution is identical at each
scale. Adeformation wave is passed through the bar as shown
in Fig. 7 and as expected no spurious wave reection occurs
at the interface between the coarse and ne scale regions,
whether the concurrent or hierarchical approaches is used.
Both approaches transfer the wave from scale zero to scale
one without any problem.
The mesh resolution at scale one is nowincreased by a fac-
tor of ve i.e., ve scale one elements are used per scale zero
element and the simulation is repeated. In Fig. 8 the strain
is plotted just after the wave has passed through the scale
one region. When the hierarchical approach is used signi-
cant wave reection occurs at the scale one/zero boundary
and a relatively large amount of energy becomes trapped in
the scale one region. This occurs because the only interac-
tion between the scales is through the scale one boundary
condition. When the concurrent approach is used the two-
way coupling between the scales allows the wave to pass
through physically and little energy remains in the scale one
region.
2.4 Discussion
The hierarchical approach is useful for performing a straight-
forward multiresolution analysis in which the eld and
123
Comput Mech (2008) 42:147170 155
Fig. 6 Shows that the
concurrent approach allows a
deformation wave which
originates in the scale one region
to pass into the surrounding
scale zero region. The
Hierarchical approach does not
0 0.5 1
0.0098
0.01
0.0102
0.0104
Position 10e-3
E
n
g
i
n
e
e
r
i
n
g

S
t
r
a
i
n
0 0.5 1
0.0098
0.01
0.0102
0.0104
Position 10e-3
E
n
g
i
n
e
e
r
i
n
g

S
t
r
a
i
n
0 0.5 1
0.0098
0.01
0.0102
0.0104
Position 10e-3
E
n
g
i
n
e
e
r
i
n
g

S
t
r
a
i
n
0 0.5 1
0.0099
0.01
0.0101
0.0102
Position 10e-3
E
n
g
i
n
e
e
r
i
n
g

S
t
r
a
i
n
0 0.5 1
0.0099
0.01
0.0101
0.0102
Position 10e-3
E
n
g
i
n
e
e
r
i
n
g

S
t
r
a
i
n
0 0.5 1
0.0099
0.01
0.0101
0.0102
Position 10e-3
E
n
g
i
n
e
e
r
i
n
g

S
t
r
a
i
n
Hierarchical Concurrent
1

t_step=25
t_step=50
t_step=100
t_step=25
t_step=50
t_step=100
Fig. 7 Shows a wave passing
into and out of the scale one
region. As the mesh resolution
is identical at each scale no
spurious wave reection occurs
in either case
0 0.5 1
-0.05
0
0.05
0.1
0.15
0.2
Position 10e-3
E
n
g
i
n
e
e
r
i
n
g

S
t
r
a
i
n
0 0.5 1
-0.05
0
0.05
0.1
0.15
0.2
Position 10e-3
E
n
g
i
n
e
e
r
i
n
g

S
t
r
a
i
n
0 0.2 0.4 0.6 0.8 1
-0.02
0
0.02
0.04
0.06
0.08
0.1
Position 10e-3
E
n
g
i
n
e
e
r
i
n
g

S
t
r
a
i
n
Concurrent
Hierarchical
1

Wave direction
123
156 Comput Mech (2008) 42:147170
Fig. 8 Shows the spurious
wave reection which occurs in
the hierarchical approach. When
the concurrent approach is used
the wave passed through the
scale one region with no
unphysical wave reection
0 0.5 1
-0.05
0
0.05
0.1
0.15
Position 10e-3
E
n
g
i
n
e
e
r
i
n
g

S
t
r
a
i
n
0 0.5 1
-0.05
0
0.05
0.1
0.15
Position 10e-3
E
n
g
i
n
e
e
r
i
n
g

S
t
r
a
i
n
Concurrent Hierarchical
1

Unphysical wave
reflection
constitutive resolution can be improved in a homogenized
continuum simulation by superimposing a DNS region. The
major difference between the two approaches is that the hie-
rarchical approach fails to project any ne scale information
onto the coarse scale; the only passage of information is from
scale m to n where n > m through the boundary conditions
between the scales. In other words, in a two scale example
the coarse scale homogenized continuum solution provides
the boundary conditions for the ne DNS scale. With each
scale, extra degrees of freedom are used and the user can af-
ford to explicitly model ner microstructural features which
may have been homogenized at the previous scale because
they were simply too small to mesh affordably. The accu-
racy of the solution at the ner scale will always depend on
the accuracy at the coarse scale solution which provides the
boundary conditions.
It has been demonstrated (Figs. 6, 7, 8) that the concur-
rent theory is more appropriate for dynamic problems. Ho-
wever the solution procedure is more intense due to the direct
coupling between the scales during the time integration. For
this reason it may be more efcient to simply use a highly
resolved hierarchical approach with special treatment of the
inter-scale boundary conditions to ensure wave effects are
not problematic. Furthermore, a combination of both
approaches is possiblethe hierarchical approach may be
used to determine where the homogeneous solution is overly
erroneous and the concurrent approach can then be used
in this region.
2.5 Selection of DNS regions
In the previous examples the DNS regions have been selected
based on the location of a known defect. However, in reality
it is necessary to predict where the conventional homoge-
neous solution will fail [66] so extra scales of analysis can be
implemented. One approach involves utilizing the hierarchi-
cal and concurrent approaches to compute a residual [6769]
which estimates the error associated with the homogenized
solution.
A. Use the hierarchical approach to decide where the
concurrent approach is required
STEP 1: Compute the scale zero solution by performing
a conventional continuum simulation for the entire body.
STEP 2: Divide the body into manageable computational
zones. Each zone is small enough to perform a DNS of the
microstructure within the zone.
STEP 3: For each zone: Is the deformation gradient above
a certain value? Yes, continue to STEP4, No, go to STEP 11.
STEP 4: Hierarchical Approach. Perform a DNS of the
microstructural deformation in this zoneboundary condi-
tions are extracted from the conventional continuum
solution.
STEP 5: Compute a residual based on the difference bet-
ween the scale zero and scale one displacement solutions.
STEP6: Is the norm of the residual above a certain value?
Yes, continue to STEP7 (the concurrent approach is used in
this zone), No, go to STEP 11.
At this stage the zones which require a concurrent treat-
ment have been identied using the hierarchical approach.
However, the concurrent approach may still not be accurate
enough if the mesh resolution is too low. The following steps
are required to increase the mesh resolution until the concur-
rent approach is satisfactory.
B. Increase the Resolution until Solution is Satisfactory
STEP7: Compute new scale zero and scale one solutions
using the concurrent approach where necessary.
STEP8: Compute the newresidual based on the difference
between the scale zero and scale one displacement solutions.
STEP9: Is the norm of the residual above a certain value?
Yes, increase resolution, No, go to STEP11.
STEP10: Repeat steps 79.
STEP11: Solution obtained.
The above steps are summarized in Fig. 9 for a two scale
material, althoughthe approachcanbe generalizedina nested
manner.
3 Gradient enhanced multiscale continua
In the dynamic examples outlined in Sect. 2, the DNS
microscale regions were replaced by homogenized continua.
As the same effective material properties were used at each
123
Comput Mech (2008) 42:147170 157
Fig. 9 Shows a possible
technique for locating where a
DNS treatment is required
scale, the extra scales simply increase the resolution of the
homogenized solution [70]. An advantage of replacing the
DNS with a homogenized continuum is that it allows the
deformation at each scale to be solved on the same mesh
as no complicated microstructures now need to be meshed.
In this case the eld resolution at each scale is identical
and the scale zero solution is simply the scale one solu-
tion in the overlapping region
1
. As there is no sudden
change in spatial discretization the problemof spurious wave
reection at the inter-scale boundaries is now completely
avoided.
Unfortunately the homogenized continua used at each
scale are dimensionless in contrast to the DNS approach
which naturally contains physical length scales. Hence this
approach suffers from many of the problems of conventio-
nal continuum approaches such as pathological mesh depen-
dence in softening materials due to the lack of any physical
length scale. An alternative approach is to replace the DNS
microscale regions with higher order continua [71, 56, 39, 40]
which allows extra physics to be introduced at each scale
through the embedded physical length scales associated with
gradient terms. In general, higher order continua are formu-
lated by introducing a dependency of the bodys governing
equations on the second gradient of displacement i.e., on the
strain gradient [51, 7274]. Material behavior then depends
on the deformation gradient which describes the length scale
at which deformation is occurring.
The scale of deformation is important in heterogeneous
materials where the deformation mechanism and resulting
constitutive behavior often varies with scale. A simple
example is that of geometrically necessary dislocations
(GND) [75] which are responsible for increased alloy har-
dening when deformation occurs at the micron scale. The
traditional homogenization approach is therefore improved
upon by adding microscale information through the gradient
term which is much less expensive than performing a DNS
of the microstructure.
In the case of the concurrent theory, the result is a coarse
scale conventional continuumcoupled to progressively more
highly resolved gradient enhanced continua. Returning to
the original virtual internal power expression, Eq. (2) with
N = 1:
P
1
int
=
_

0
: L
0
d+
_

1
: L
1
d (25)
Assuming the virtual internal power associated with the mi-
crostructure can be smeared or homogenized into a higher
order gradient enhanced continuum through a non-local
averaging operation:

1
: L
1

1
V
1
_
V
1

1
: L
1
dV (26)
123
158 Comput Mech (2008) 42:147170
Fig. 10 Shows the averaging volume V
n
centered on material point x
A rst order Taylor series expansion of the velocity gradient
is used within the averaging volume V
1
at position x
L
1
(x +y) = L
1
(x) +
L
1
(x)
x

y (27)
where y is the position relative to the center of the averaging
volume as shown in Fig. 10.
The internal power density at scale one can be rewritten
as

1
: L
1

1
V
1
_
V
1

1
: L
1
(x +y)dV
=
1
: L
1
+


1
: L
1
(28)
where

1
=
1
V
1
_
V
1

1
dV

1
=
1
V
1
_
V
1

1
ydV
(29)
In general, for an N scale approach, the internal power
expression becomes
P
N
int
=
_

0
: L
0
d+
N

n=1
_

n
_

n
: L
n
+


n
: L
n
_
d
(30)
In a two scale simulation, N = 1, this results in a homogeni-
zed continuumcoupled to a higher order continuumin
1
. In
this case the regularized scale one solution is projected onto
the coarse scale zero mesh in the overlap region.
3.1 Statistical multiscale power equivalence based
formulation
A further variation on the domain decomposition approach
of Eq. (2) is now derived in which the DNS scales are repla-
ced by a different type of statistical higher order continua in
which the deformation at scale zero becomes coupled to the
deformation at each scale. We begin by rewriting the basic
internal power domain decomposition:
P
N
int
=
_

0
: L
0
d+
N

n=1
_

n
: L
n
d
=
_

0
: L
0
d+
N

n=1
_

n
_

n
: L
n

0
: L
0
_
d
(31)
The rst term is consistent with the conventional homogeni-
zed virtual internal power expression for a bodynote that it
is computed over the entire body . The superimposed rela-
tive virtual internal power density terms
n
: L
n

0
: L
0
are now examined in more detail over a simple DNS of two
elastic particles embedded in an elastic-plastic matrix. The
scale zeroCauchystress
0
andvelocitygradient L
0
are com-
puted as volume averages over the DNS region. The scale
one Cauchy stress
1
and velocity gradient L
1
are computed
directlywithinthe microstructure. InFig. 11the magnitude of
the difference between these quantities
_
_

1
: L
1

0
: L
0
_
_
is plotted. As expected the power generation is much higher
locally between the particles as this is the region of plastic
strain localization. The magnitude of the difference between
the velocity gradients at each scale
_
_
L
1
L
0
_
_
is also plot-
ted. The local velocity gradient is much higher in the strain
localization zone. A clear relationship exists between the
relative power quantity
_
_

1
: L
1

0
: L
0
_
_
and the relative
velocity gradient
_
_
L
1
L
0
_
_
(Fig. 11).
For this reason we are motivated to rewrite the relative
virtual internal power quantity
n
: L
n

0
: L
0
in terms
of the relative virtual velocity gradient L
n
L
0
. This requires
the introduction of a power conjugate microstress
n
for each
DNS scale:
P
int
=
_

0
: L
0
d+
N

n=1
_

n
_

n
: L
n

0
: L
0
_
d
=
_

0
: L
0
d+
N

n=1
_

n
:
_
L
n
L
0
_
d
(32)
The microstress,
n
, is the power conjugate of the relative
velocity gradient L
n
L
0
and is plotted in Fig. 11 for a two
scale microstructure. Physically,
n
represents the difference
between the internal force per unit area computed at the ho-
mogenized continuumscale zero and the superimposed DNS
region at the nt h scale.
The virtual internal power contribution from the super-
imposed DNS microstructure is now approximated via a
higher order homogenization as before. However the quan-
tity to be homogenized is now the relative virtual internal
123
Comput Mech (2008) 42:147170 159
Fig. 11 Shows the relationship
between the relative internal
power and the relative velocity
gradient. The power conjugate
microstress is also plotted
power density given by
n
:
_
L
n
L
0
_
within the DNS
region
n
. Averaging over a non-local volume V
n
effectively
smears the relative virtual internal power eld over the DNS
microstructure:

n
:
_
L
n
L
0
_

1
V
n
_
V
n

n
:
_
L
n
L
0
_
dV (33)
Again, a rst order Taylor series expansion of the velocity
gradient is used i.e., we assume that the velocity gradient
L
n
varies linearly within V
n
as in Eq. (27). As the scale
zero velocity gradient L
0
is much coarser it is assumed to
be constant within the averaging volume V
n
. A continuum
expression for the relative internal power density at scale n
arises:
p
n
int
=
1
V
n
_
V
n

n
:
_
L
n
L
0
_
dV
=
n
:
_
L
n
L
0
_
+
n.
.
.

_
L
n
L
0
_
=
n
:
_
L
n
L
0
_
+
n.
.
.

L
n
(34)
where we have assumedthat

L
n

L
0
. The homogenized
microstress and microstress couple are

n
=
1
V
n
_
V
n

n
dV

n
=
1
V
n
_
V
n
y
n
dV
(35)
where y represents the position relative to the center of the
averaging volume V
n
. The total internal power expression
becomes
P
N
int
=
_

0
: L
0
d+
N

n=1
_

n
_

n
:
_
L
n
L
0
_
+
n.
.
.

L
n
_
d
=
_

0
: L
0
+
N

n=1
_

n
:
_
L
n
L
0
_
+
n.
.
.

L
n
__
d
(36)
In the second line of equation (36) the relative virtual internal
power contributions are written over the whole body because
L
n
L
0
0

L
n
0
in
m
0 m < n

n
(37)
The DNS regions have been replaced by higher order conti-
nua involving the microstresses

n
and microstress couples

n
. Solution of the resulting governing equations leads to
strong coupling between the solutions at each scale. In par-
ticular, the macroscale solution v
0
is strongly coupled to the
nest (Nt h) scale solution.
3.2 External power
The total virtual external power is composed of the conven-
tional macroscale components and extra tractions and body
forces which are applied at smaller scales (n > 0).
P
N
ext
=
_

_
t
0

v
0
+
N

n=1
T
n
: L
n
_
d
+
_

_
b
0

v
0
+
N

n=1
B
n
: L
n
_
d (38)
123
160 Comput Mech (2008) 42:147170
where N is the total number of scales being examined and
is the external surface of the body on which a traction t
0
is
applied. A body force per unit volume b
0
may be applied to
the whole body . Acting at the nt h scale, T
n
is an applied
microscale surface traction per unit area which drives a rela-
tive velocity gradient L
n
L
0
in the body and is balanced by
the nt h scale microstress
n
and higher order microstress
n
at the surface. Similarly, B
n
is an applied microscale body
force couple per unit volume which drives a relative velocity
gradient L
n
L
0
and is balanced by the microstress
n
and
higher order microstress
n
within the body.
3.3 Kinetic power
The virtual kinetic power may be written in terms of the
conventional macroscale kinetic power density
0
v
0

v
0
and
N microscale contributions:
P
N
ki n
=
_

0
v
0

v
0
+
N

n=1
_

I
n
_
: L
n
_
d

n
=

L
n
+L
n

L
n
(39)
where I
n
is a function of the average total density at the nt h
scale,
n
, and
n
is the nt h micro-acceleration. The exact
formis derived here [55]. Acontribution to the virtual kinetic
power will arise at the nt h scale when the rate of change of
the nt h scale micro-velocity gradient is non-zero. Applying
the principle of virtual power and performing integration by
parts, the arbitrary nature of the v
0
and L
n
elds can be
invoked to derive the strong form governing equations:
_

n=1

n
_

+b =
0
v
0

n
+B
n
=
n

I
n
(40)
with boundary conditions
_

n=1

n
_

n = t
0

= T
n
(41)
A physical interpretation of the microstresses and micros-
tress couples can be inferred from the governing equations.
The microstress
n
arises due to the difference between the
homogenized solutions at scale n and scale zero, L
n
L
0
. In
a completely homogeneous body the solution at each scale is
identical i.e., L
n
= L
0
and so the microstresses are zero. In
this case the conventional governing equations of a homoge-
nized continuum are returned.
However, when a microstructure is present (i.e., heteroge-
neities such as inclusions, dislocations and grain boundaries)
a heterogeneous deformation eld arises. For example, the
heterogeneous shear band which formed between the two
particles in Fig. 11. In a real material, deformation will tend
to localize over specic length scales related to the micro-
structure. When this happens, the average deformation at that
scale becomes larger than the average macroscale deforma-
tion. This is responsible for the difference in velocity gradient
at each scale (e.g., in Fig. 11) which drives the micros-
tress
n
. This microstress is balanced with the higher order
microstress

n
. The microstress
n
is coupled to the scale
zero stress
0
through the governing equation (40).
3.4 Application to a metal alloy
The power equivalence theory governing equations (40, 41)
are now applied to a metal alloy which exhibits nested strain
localization at three physical length scales, each related to a
deformation mechanism in the microstructure. These
mechanisms derive their length scale characteristics from
the microstructural components; inclusions on the order of a
micron and precipitates on the order of tens of nanometers.
3.4.1 Physical problem
In a real engineering high strength steel, the rst deforma-
tion mechanism is strain localization between the inclusions
which debond with the surrounding matrix relatively easily.
This localization occurs at the same scale as the inclusions
(1m). The precipitates embedded in the alloy matrix bet-
ween the inclusions will begin to debond due to the highly
localized strain eld. Plastic strain localization then occurs
between the precipitates. The width of this plastic strain
localization is on the order of the precipitate size (50nm).
Hence a nested localization process has occurred [7678].
Once debonded, the precipitates nucleate microvoids which
grow and coalesce along the principal shear plane, similarly
to a shear crack. This gives rise to a third nested locali-
zation with a length scale related to the width of the at
shear driven microvoids (5nm) [79]. It is important to note
that even under hydrostatic loading conditions, a local shear
state will exist in an alloy and this third scale of localization
will arise. Finally, as these microvoids coalesce and failure
occurs, two free surfaces are formed and no physical length
scale is related to the nal fracture process.
These deformation processes have been simulated via
DNS of the microstructure using commercially available
ABAQUS Explicit nite element software as shown in
Fig. 12. Elastic inclusions and precipitates are modeled in the
same relative size and numbers as would be found in a typical
cluster in a high strength steel. The surrounding alloy matrix
123
Comput Mech (2008) 42:147170 161
Fig. 12 Shows the three length scales involved in a shear deforming
alloy with embedded inclusions and precipitates: localization between
the inclusions, between the precipitates and shear driven microvoid
coalescence
is modeled as an elasticplastic material. The interfacial
debonding behavior is modeled via a tractionseparation law
derived fromquantum mechanics calculations [1] and scaled
to include the effect of interfacial defects [22, 23]. The sample
is loaded in pure shear strain using fully periodic boundary
conditions, the details of which can be found here [80].
3.4.2 Conventional homogenization approach
First consider a 2D shear loaded plate with a microstructure
similar to that shown in Fig. 12. To begin, the plate is rst
modeled using conventional homogenization theory. The ho-
mogenized constitutive behavior is shown in Fig. 13 and is
described mathematically by an Internal State Variable (ISV)
model [81]. As the material model exhibits a softening beha-
vior, the solution suffers frompathological strain localization
in a one element wide band. The lack of mesh objectivity is
observed in Fig. 13 where shear strain localizes in one ele-
ment even after the mesh has been rened. In this case, the
user should be aware that any post instability peak stress and
strain values are unphysical. The width of the subsequent
localization zone, which is an important factor when in a
components fatigue life or fracture behavior, is also mesh
dependent.
3.4.3 Power equivalence approach
A four scale multiscale simulation is now performed using
the power equivalence approach discussed in Eqs. (32)(41).
Fig. 13 The shear strain is
plotted across a shear loaded
plate. Ductile failure leads to
pathological mesh dependence
when a softening material law is
used within a conventional
continuum mechanics
framework
0 0.05 0.1
0
2
4
6
Position x10e-5
T
r
u
e

S
h
e
a
r

S
t
r
a
i
n
Coarse mesh
Fine mesh
Homogenized ISV
constitutive law
Shear Strain
0 0.05 0.1
0
2
4
6
Position x10e-5
T
r
u
e

S
h
e
a
r

S
t
r
a
i
n
0 0.1 0.2 0.3 0.4
0
0.5
1
1.5
2
x 10
9
True Shear Strain
T
r
u
e

S
h
e
a
r

S
t
r
e
s
s

(
P
a
)
Shear loaded plate
123
162 Comput Mech (2008) 42:147170
The internal virtual power is given by Eq. (36) with N = 3:
P
3
int
=
_

0
: L
0
+
3

n=1
_

n
:
_
L
n
L
0
_
+
n.
.
.

L
n
__
d
(42)
Scale zero is based on the conventional homogenized
behavior
Scale one is for the localizationmechanismassociatedwith
the inclusions
Scale two predicts the localization behavior between the
precipitates
Scale three deals with the microvoid shear growth and
coalescence driven localization
The constitutive behavior at each scale must be determined
before the governing equations (40) can be solved.
3.4.4 Multiscale constitutive behavior
The constitutive behavior at each scale is related to the
deformation mechanism at each scale. The relationship

0
_
L
0
_
describes a homogenized continuum as before. The
constitutive relations
1
_
L
1
L
0
_
and
1
_

L
1
_
describe
the strain localization between the inclusions. The consti-
tutive relation
2
_
L
2
L
0
_
and
2
_

L
2
_
describe the
process of strain localization at the precipitate scale. The
constitutive relation
3
_
L
3
L
0
_
and
3
_

L
3
_
describe
the strain localization due to shear driven microvoid coa-
lescence. In general, the microscale constitutive behavior

n
_
L
n
L
0
_
and
n
_

L
n
_
is derived by rst plotting the
microstress eld
n
using the power equivalence relationship
of Eq. 34:

n
:
_
L
n
L
0
_
=
n
: L
n

0
: L
0
(43)
In Fig. 14 the second invariant of the microstress
n
is plotted
for a DNS of two inclusions and a population of embedded
precipitate particles. At each scale the average microstress

n
and relative velocity gradient L
n
L
0
associated with the
DNS can be computed using the averaging operation dened
in Eq. 35; similarly for
n
_

L
n
_
. At each scale, these
constitutive relations are calibrated to a scale specic Internal
State Variable model as shown in Fig. 15.
The constitutive behavior is closely related to the key mi-
croscale events.
The rst microstress
1
increases elastically as it resists
localization L
1
L
0
between the inclusions. Once the in-
clusions debondwiththe surroundingmatrix,
1
decreases
rapidly and localization L
1
L
0
increases.
A population of precipitate particles exists within this lo-
calization band. The alloy material between these much
smaller precipitate particles continues to harden and
2
resists localization L
2
L
0
between the precipitates. At
some point, the precipitate particles begin to debond,
2
decreases and strain rapidly localizes at this scale.
The microvoids nucleated by the debonding of the precipi-
tates begin to grow into cracks along the shear plane. This
growth is resisted by the matrix which gives a hardening

3
. Once the neighboring microvoids begin to coalesce,
Fig. 14 Shows the second
invariant of the microstress
computed within the
microstructure
123
Comput Mech (2008) 42:147170 163
Fig. 15 Shows the constitutive
relationships computed at each
scale using a statistical cell
modeling procedure. Each is
related to a key microscale event
0 0.01 0.02 0.03 0.04 0.05 0.06
0
2
4
6
8
10
12
14
16
x 10
7
Relative Shear Strain
M
i
c
r
o

S
h
e
a
r

S
t
r
e
s
s

(
P
a
)
0 0.1 0.2 0.3 0.4
0
0.5
1
1.5
2
x 10
9
True Shear Strain
T
r
u
e

S
h
e
a
r

S
t
r
e
s
s

(
P
a
)
0 0.05 0.1 0.15 0.2
0
1
2
3
4
5
6
x 10
8
Relative Shear Strain
M
i
c
r
o

S
h
e
a
r

S
t
r
e
s
s

(
P
a
)
1

1 0

0 0.02 0.04 0.06 0.08 0.1 0.12
0
1
2
3
4
5
x 10
8
Relative Shear Strain
M
i
c
r
o

S
h
e
a
r
S
t
r
e
s
s

(
P
a
)
2

2 0

3

3 0

0

I
n
c
l
u
s
i
o
n
s
d
e
b
o
n
d
M
i
c
r
o
v
o
i
d
s
C
o
a
l
e
s
c
e
Precipitates debond
resistance to localization L
3
L
0
is lost and hence
3
yields.
Hence each microstress fails in a successive manner. Failure
of the nal microstress indicates nal fracture. In effect, the
microstresses represent the resistance to localization at each
scale while the microstress couples keep the length scale of
this resistance physical.
3.4.5 Implementation and results
The power equivalence approach is now implemented for a
four scale shear strain sample in which the deformation at
each scale is solved on a single mesh. Hence the maximum
possible resolution at each scale is equal and the difference in
solution between scales arises due to the difference in consti-
tutive behavior as shown in Fig. 16. Initially, the deformation
is homogeneous and all of the strain elds are coupled to the
scale zero strain
0
.
As the scale zero constitutive behavior reaches an insta-
bility point (begins to soften due to inclusion debonding)
localization occurs at scale one over a physical length scale
l
1
related to the inclusion size. The scale zero strain
0
is
coupled to
1
.
As the scale one constitutive behavior reaches an instabi-
lity point (begins to soften due to precipitate debonding)
localization occurs at scale two over a physical length scale
l
2
related to the precipitate size. The scale zero strain
0
is coupled to
2
.
As the scale two constitutive behavior reaches an instabi-
lity point (begins to soften due to shear driven microvoid
coalescence) localization occurs at scale three over a phy-
sical length scale l
3
related to the microvoid tails. The scale
zero strain
0
is coupled to
3
.
As the scale three constitutive behavior reaches an instabi-
lity point (begins to soften due to nal failure) localization
occurs at the only remaining length scalethe width of
one element. This is because the microscale stresses are
now all zero
N

n=1

n
= 0. Equation (51) becomes

+b =
0
v
0
(44)
which is the governing equation of a conventional conti-
nuum. Hence the solution once again exhibits mesh
dependency as shown in the nal plot in Fig. 16. However,
this is acceptable because capitulation of the microstresses
indicates nal material fracture; a process which in reality
has no physical length scale.
The power equivalence approach offers huge savings
over any scheme which requires direct simulation of the
123
164 Comput Mech (2008) 42:147170
Fig. 16 Shows the shear strain
computed at each scale for an
elasticplastic plate in shear.
Strain localization exhibits a
different characteristic length
associated with the
microstructure present at each
scale. The characteristic
deformation length at each scale
is compared to the DNS
solution. The solution at each
scale is projected onto the scale
zero solution. Finally, the
coupled scale zero solution is
plotted
microstructure. Instead, the microscale information is
captures through extra continuum elds.
4 Conclusion
Three multiscale, multiresolution, multiphysics approaches
have been developed form a simple domain decomposition
of the virtual internal power of a heterogeneously defor-
ming body. The theories can be used to couple a homoge-
nized continuum to a direct numerical simulation, a gradient
enhanced continuum or a smeared atomic region. Each
approach can be used to increase the resolution and accu-
racy of the solution by successively increasing the number of
degrees of freedom used at each scale and the sophistication
with which the underlying microstructure is modeled. The
concurrent approach offers some advantages over the hie-
rarchical approach when dealing with dynamics problems,
particularly when wave propagation is important. It is rela-
ted to other high higher order mathematical homogenization
theories [8284]. The hierarchical approach is more suitable
for static problems. It is instructive to point out that both
the hierarchical and concurrent approaches may be perfor-
med without the use of periodic boundary conditions [85].
The power equivalence approach is the most efcient simu-
lation tool for performing large scale numerical simulations
and offers the ability to capture the distinct contributions ari-
sing from each scale to the overall deformation. The multis-
cale constitutive relationships which are used to statistically
represent the microstructure at each scale may be developed
123
Comput Mech (2008) 42:147170 165
further by using a probabilistic technique such as random
eld nite elements [86, 87].
Each variation on the theory offers a possible approach
for clarifying the structure-property link in the design chain
which is the key to designing stronger, tougher and lighter
alloys for the future.
Acknowledgements The authors gratefully acknowledge the support
of the Ofce of Naval Research under the D3DDigital Structure consor-
tiumprogramand the National Science Foundation as well as the helpful
advice and suggestions of Professor Tarek Zohdi. The Multiresolution
theories presented in this paper were proposed and successfully fun-
ded to the NSF/Sandia Program under the project title Multiresolution
Analysis for the Mechanics of Materials.
Appendix
A1 Extension to include an atomic scale
So far the multiscale contributions to the virtual power are
given in a continuum mechanics framework. However, the
hierarchical or concurrent multiscale theories may also be
used to examine a continuum and atomic scale simul-
taneously through a coarse graining or atomic averaging
theory. The Virtual Atomic Cluster (VAC) theory [88] is used
here to illustrate this approach.
As before, we consider a material which is separated into
two regions,
0
and
1
. The scale zero internal power is
computed as a homogenized continuum as before, whilst the
scale one power is written in terms of the discrete bond ener-
gies within the DNS region
1
. Referring to Eq. (2), we have
P
1
int
=
_

0
: L
0
d+
_

0
p
1
int
d (A1)
where p
1
int
is the internal power density generated in the scale
one region
1
which was previously written as
1
: L
1
.
Now we are interested in rewriting this quantity in terms of
atomic scale energies. The total internal energy W
1
int
within

1
may be written as a summation over the discrete bond
energies

within
1
:
W
1
int
_
u
1
_
=

_
u
1
_
(A2)
where the discrete bond energies

are a function of the dis-

placement eld u
1
in
1
. Assuming periodicity of the atomic
lattice within
1
, the total internal energy can be approxi-
mated as an integral over the body instead of a summation
over the atoms. This effectively smoothes the discrete bond
energies,

, into a distributed or continuous energy density

eld,

in
1
:
W
1
int
_
u
1
_
=

_
u
1
_
=
_

_
u
1
_
d (A3)
From Eq. (A3), the variational form of the internal energy
density in
1
can be written as:
w
1
int
_
u
1
_
=

_
u
1
_
u
1

u
1
(A4)
and the variation of internal power density is similarly:
p
1
int
_
u
1
_
=

_
u
1
_
u
1

v
1
(A5)
The periodicity of the lattice allows the energy density

at
any position to be represented by a virtually superimposed
unit of the underlying atomic lattice i.e., an atom cluster as
shown in Fig. 6. This is directly analogous to representing a
continuum point by a representative volume element (RVE).
Hence there is no requirement for the cluster to exactly cor-
respond to real atomic positions; its purpose is to replicate
the energy density at that point only. The energy density at
any point is directly computed as a volume average of the
discrete bond energies within a superimposed VAC.
The simple VACillustrated in Fig. 17 contains three bonds
over which the energy density function,

, is computed. The
energy density

is a function of the atomic displacements

within the VAC. In the example shown this corresponds to:

_
u
1
_
=

_
u
1
1
, u
1
2
, u
1
3
, u
1
4
_
(A6)
Fig. 17 Shows the microscale
atomic smearing operation. Any
point in the resulting smeared
atomic lattice can be represented
by a superimposed virtual atom
cluster
123
166 Comput Mech (2008) 42:147170
where u
1
1
, u
1
2
, u
1
3
, u
1
4
are the VAC atomic positions. The
variational internal power density at any position can now
be written in terms of a sum over the virtual atoms:
p
1
int
_
u
1
_
=

_
u
1
_
u
1

v
1
=
4

=1

_
u
1
_
u
1

v
1

(A7)
where u
1

is the displacement evaluated at the atomic position

. Referring to Eq. (A1), the total variational internal power
can now be written as:
P
1
int
=
_

0
: L
0
d+
_

f
1

v
1

d (A8)
where
f
1

_
u
1
_
u
1

(A9)
In the hierarchical approach, the variational internal power
is:
P
1
int
=
_

0
: L
0
d+
_

f
1

v
1

d (A10)
where v
1

is the relative velocity at scale 1 evaluated at the

VAC atomic position .
Implementation issues
In practice, a VAC is superimposed onto each integration
point in the scale one region
1
. The velocities at these atoms
v
1

are required to compute the force f

1

which forms the basis

of the internal nodal forces. These velocity values can be
interpolated from the scale one nodal velocities, d
1
, using
the mapping functions at that scale N
1
:
v
1

= N
1
()d
1
(A11)
where N
1
() is the value of the scale one mapping func-
tions at VAC atomic position . To formulate the internal
nodal force vector, the value of the mapping functions must
Fig. 18 Shows that the VAC
solution converges to the atomic
(MD) solution
123
Comput Mech (2008) 42:147170 167
therefore be computed at each VAC atom for each gauss
point. Although not developed further here, it is possible to
assume a rst order Taylor series expansion of the velocity
eld within the VAC. In this case only the velocity v
1
(x)
and velocity gradient
v
1
(x)
x
at the gauss point x are required
to nd the velocities v
1

at the superimposed VAC atoms ,

which are a distance y

from x.
v
1

= v
1
(x) +
v
1
(x)
x

y

in V AC
1
(A12)
Of course for linear shape functions this is true anyway and
makes for a more efcient implementation. However some
accuracy may be lost if the VAC superimposed on a gauss
point partly overlaps a neighboring element. In general with
the VAC formulation the dependence of the virtual internal
power on atomic displacement is direct, while in the Cau-
chy Born approach, it is indirectly established through a less
meaningful deformation gradient. Evaluating the interato-
mic force is more efcient and since this force evaluation
is also part of molecular dynamics simulations, many well-
developed schemes can be directly used.
A derivation based on the Cauchy Born approach can be
tedious and difcult to implement when a potential involves
many-body effects and the crystal lattice is complex. In these
cases, it is necessary to introduce additional variables to
remedy the inaccuracies of the CauchyBorn hypothesis. In
contrast, the formulation of the VAC method applies gene-
rally to all cases.
VAC versus molecular dynamics
To illustrate the concept of the Virtual AtomCluster, a simple
1-d system of atoms is given an initial displacement (normal
distribution) and released. The VAC solution and molecu-
lar dynamics solutions are compared in Fig. 18. A wide va-
rietyof interatomic potentials have beendevelopedtoreliably
characterize inter-atomic behavior [8995] and can be used
within the VAC framework. A LeonardJones potential is
use here in which the parameters are given in Fig. 18. The
full MD displacement solution using 201 atoms is shown af-
ter 100 time steps. The VAC approximation is shown using
24, 70 and 200 discretized elements. When the nodal posi-
tions coincide with the actual atomic positions (200 elements
case) used in the MD simulations, the MD and VAC solu-
tions are almost identical. Hence, in this example the VAC
solution converges to the molecular dynamics solution when
the same number of degrees of freedom are used. The VAC
theory is now used within a hierarchical multiscale simula-
tion consistent with Eq. (A10).
Fig. 19 Shows the relative
displacement solved for at each
scale. The elastic stiffness
constant used in the simple
harmonic potential varies along
the length of the sample as
shown
123
168 Comput Mech (2008) 42:147170
VAC within a multiscale approach
Although the theory has been outlined for a two scale mate-
rial, the use of a VAC approach within the multiscale theory
can be extended to multiple scales. In the following example
a body force is applied to a system of 1,001 atoms (spacing
of 0.5 angstroms) which interact through a simple harmo-
nic potential. The analytical displacement solution is shown.
The bond stiffness varies along the length of the system to
approximate large and small inclusions as shown in Fig. 19.
A three scale hierarchical approach is used:
P
2
int
=
_

0
: L
0
d+
_

f
1

v
1

d
+
_

f
2

v
2

d
=
_

0
: L
0
+

f
1

v
1

f
2

v
2

_
d
(A13)
Scale zero is modeled using a coarse homogenized conti-
nuum as before with 40 elements. The constitutive behavior
at scale zero is simply the average elastic modulus. At scale
one the force density is computed over a large Virtual Atom
Cluster of approximately 20 atomic spacings and the resolu-
tion is ner than at scale zero (200 elements). At scale two, a
much smaller Virtual Atom Cluster of 4 atomic spacings and
a much ner resolution (1,000 elements) are used. Figure 19
shows the relative and total displacement elds solved for
at each scale. Scale zero returns the homogenized solution.
Scale One captures the larger inclusions, but the smaller in-
clusions are lost due to the coarse resolution and large VAC
used. The Scale Two solution captures the smaller inclusions
as much more degrees of freedom are used and the VAC
volume, over which the internal power is effectively avera-
ged, is much smaller. The analytical or atomic scale solution
is also shown for comparison.
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