Acta mater.

48 (2000) 105±124
www.elsevier.com/locate/actamat

COMPUTATIONAL MECHANICS AT THE MESOSCALE p

A. NEEDLEMAN
Brown University, Division of Engineering, Providence, RI 02912, USA

(Received 1 June 1999; accepted 15 July 1999)

AbstractÐConventional continuum mechanics models of inelastic deformation processes are size scale inde-
pendent. In contrast, there is considerable experimental evidence that plastic ¯ow in crystalline solids is
inherently size dependent over a size scale that ranges from a fraction of a micrometer to 100 mm or so. It
is over this mesoscale size range that key deformation and fracture processes in a variety of structural and
electronic materials take place. Computational studies play a central role in the development of a meso-
scale theoretical framework because size dependent phenomena come into play when there are gradients of
deformation and stress, so that numerical methods are usually needed to obtain solutions. Three mesoscale
continuum formulations are discussed, each involving a length scale and each having a di€erent character:
(i) discrete dislocation plasticity, (ii) nonlocal plasticity and (iii) the coupling of matter di€usion and defor-
mation. The main focus is on illustrating the capability of such frameworks to elucidate aspects of material
behavior that are not amenable either to a direct atomistic analysis or to a size independent continuum
analysis. Numerical implementation issues are also discussed. # 2000 Acta Metallurgica Inc. Published by
Elsevier Science Ltd. All rights reserved.

Keywords: Mechanical properties; Plastic ¯ow; Constitutive equations; Theory and modeling

1. INTRODUCTION length scale. Accounting for heat condition can

Over the last 25 years or so, computational solid
mechanics has become an integral part of theoreti-
cal materials science. Computational studies of crys-
tal plasticity, material instabilities such as shear
bands, and fracture mechanisms have made major
contributions to the current understanding of the
mechanical behavior of materials. Some of these
accomplishments are documented in Needleman [1],
Tvergaard [2], Beaudoin et al. [3] and Ortiz [4].
Despite the substantial successes, a clear defect in
conventional continuum formulations is the lack of
a material length scale. For example, the prediction
of fracture toughness requires a material length
scale, if only from dimensional considerations.
Physically based continuum models of fracture pro-
cesses that contain a length scale have been devel-
oped, see, e.g. Needleman [5] and Onck and Van
der Giessen [6]. Incorporation of a length scale is
also needed to predict shear bandwidths. This is of
importance because the post-localization response is
closely tied to the width of the localized region.
Prediction of shear bandwidths has spawned a large
literature on continuum theories that contain a
p
The Millennium Special Issue Ð A Selection of Major
Topics in Materials Science and Engineering: Current
status and future directions, edited by S. Suresh.
introduce a length scale, e.g. Zhou et al. [7]. Strain
gradient constitutive theories explicitly introduce a
material parameter with the dimensions of length,
e.g. Aifantis [8], Zbib and Aifantis [9], de Borst and
MuÈhlhaus [10], Tomita and Fujimoto [11], and
Wang et al. [12]. Perhaps surprisingly, material
strain rate sensitivity can introduce a length scale
implicitly [14].
In addition, there is an increasing body of exper-
imental evidence that plastic ¯ow processes in crys-
talline solids are inherently size dependent over a
scale that ranges from a fraction of a micrometer to
100 mm or so [15±18]. This mesoscale size range is
of importance for several reasons. Micromachines
are in this size range and clearly will be of increas-
ing technological signi®cance. Processes that control
the mechanical integrity of microelectronic devices,
both during processing and in service, take place on
this size scale. In addition, this is the size scale for
key deformation and fracture processes in structural
metals.
In mesoscale continuum mechanics size matters.
Such formulations are intermediate between a direct
atomistic and an unstructured continuum descrip-
tion of deformation processes. Although important
fracture processes take place on the mesoscale,
attention here is restricted to consideration of de-
formation behavior. A variety of theoretical frame-

1359-6454/00/$20.00 # 2000 Acta Metallurgica Inc. Published by Elsevier Science Ltd. All rights reserved.
PII: S 1 3 5 9 - 6 4 5 4 ( 9 9 ) 0 0 2 9 0 - 6
106 NEEDLEMAN: COMPUTATIONAL MECHANICS
works is emerging to describe inelastic deformation
at the mesoscale and these pose numerical chal-
lenges.
Three such frameworks are discussed, each invol-
ving a length scale and each having a di€erent char-
acter: (i) discrete dislocation plasticity, (ii) nonlocal
plasticity and (iii) the coupling of matter di€usion
and deformation. In discrete dislocation plasticity,
the dislocations are treated as line singularities in
an elastic solid. A many body interaction problem
involving the discrete dislocations needs to be
solved together with a more or less conventional
solid mechanics boundary value problem. Plastic
¯ow processes on the mesoscale can also be ana-
lyzed using a nonlocal plastic constitutive relation.
Here, a material length scale is incorporated directly
into the constitutive description and the structure of
the boundary value problem that needs to be solved
depends in detail on how that is done. Di€usion is
a signi®cant mechanism of deformation at the tem-
peratures encountered in the manufacture of semi-
conductor devices. As an illustration of a coupled
®eld problem, the surface di€usion driven defor-
mation of thin ®lms leading to island formation,
which gives a possible means of producing quantum
dots, is considered.
The main focus is on what computational sol-
utions of mesoscale mechanics problems say about
material behavior. The computational issues
involved in obtaining solutions are also discussed.
Indeed, to a certain extent, what can be said about
material behavior is limited by computational capa-
bility. It is worth noting that as a general rule, com-
putations on smaller size scales require smaller time
steps. More often than not, time step, rather than
spatial integration, considerations are the computa-
tionally limiting factor.
The close interaction between mechanics and ma-
terials science issues in the mesoscale regime is
worth noting. Mesoscale mechanics is being used to
elucidate basic mechanisms of material behavior
that are dicult, if not impossible, to analyze using
either a direct atomistic analysis or a conventional,
scale independent continuum analysis. At the same
time, materials science problems are driving the
development of new mesoscale continuum formu-
lations that, in turn, demand the development of
new computational approaches.
At present, the mechanics of mesoscale defor-
mation processes is in a rapid state of development.
Which formulations will prove most useful remains
to be determined. It is clear, however, that compu-
tational studies will play a central role in the sorting
out process, because size dependent phenomena
come into play when there are gradients of defor-
mation and stress. Hence, numerical methods are
usually needed to obtain solutions.
The dominant numerical method in compu-
tational solid mechanics is the ®nite element
method. This is also the case at the mesoscale.
Therefore, for background, we begin with a brief
description of conventional plasticity and its ®nite
element implementation. The development is
restricted to small strains and rotations. This simpli-
®es the presentation, but also nearly all mesoscale
analyses carried out to date have been restricted to
small deformations.
2. CONVENTIONAL CONTINUUM PLASTICITY
In order to establish notation and a basic frame-
work, the governing equations for a conventional
plasticity formulation are written down and issues
associated with a ®nite element implementation are
discussed. Attention is restricted to small strains
and small rotations and to circumstances where ma-
terial inertia plays a negligible role. Cartesian tensor
notation is employed, with repeated lower case
Latin subscripts implying a summation from 1 to 3.
No summation is implied for Greek or upper case
Latin indices.
The position of a material point in the reference
con®guration, relative to a ®xed Cartesian frame, is
denoted by xi. In the current con®guration, this ma-
terial point is at x i : The Cartesian components of
the displacement ®eld are
ui …x j , t† ˆ x i …x j , t† ÿ x i : …1†
Here, time, t, is a parameter that orders a sequence
of equilibrium states.
A basic assumption of conventional continuum
mechanics is that material elements only transmit
forces and the traction vector, the force per unit
area, acting on a surface with normal ni is given by
Ti ˆ sij nj …2†
where sij are the components of the stress tensor.
The balance of linear momentum, in the absence
of body forces, takes the form
@ sij …x, t†
ˆ0 …3†
@xj
and the balance of angular momentum is expressed
by
sij ˆ sji : …4†
The strain tensor eij and the rotation tensor oij
are de®ned by
   
1 @ ui @ uj 1 @ ui @ uj
eij ˆ ‡ , oij ˆ ÿ : …5†
2 @xj @xi 2 @xj @xi
Compatibility is the requirement that the strain
and rotation ®elds are derivable from a single
valued function ui (xk). Thus, given a closed curve C
in the body
 NEEDLEMAN: COMPUTATIONAL MECHANICS 107
‡ ‡ X
@ ui
‰eij ‡ oij Š dx j ˆ dx j ˆ 0 …6† u_ pij ˆ g_ …a† s…a†
i mj
…a†
…10†
C C @xj a

because the two end points are the same physical where s…a†
i speci®es the slip direction for slip system
point and the displacement is single valued and con- a and m…a†
i the slip plane normal for slip system a.
tinuously di€erentiable. From equations (5) and (10)
Multiplying equation (3) by ``virtual'' displace-
X g_ …a†
ments ui …x j † and using Green's theorem gives the e_ pij ˆ …s…a† …a† …a† …a†
i mj ‡ sj mi †,
principle of virtual work a
2
…11†
… … … X g_ …a†
@ u _ pij
o ˆ …s…a† …a†
s…a† …a†
sij i dV ˆ sij eij dV ˆ Ti ui dS …7† i mj ÿ j mi †:
V @xj V S a
2

where V and S are the volume and surface of the
body, respectively. In using equation (7) the func-
tions ui …x j † are constrained to meet the displace-
ment boundary conditions. It is because of the
symmetry of the stress tensor, from equation (4),
that the rotation tensor oij does not contribute to
the volume integral on the left-hand side of
equation (7).
The governing equations are completed by a set
of constitutive equations. The simplest example
being Hooke's law for which
sij ˆ Lijkl ekl …
where Lijkl is the tensor of elastic moduli.
Plasticity theory, as it pertains to crystalline
On each slip system, the Schmid resolved shear
stress is given by
t…a† ˆ s…a† …a†
i sij mj : …12†
A constitutive assumption that is often a reason-
able approximation at ordinary temperatures, strain
rates and pressures, is that the shear rate g_ …a†
depends on the stress only through t (a ). Non-
Schmid e€ects do occur and even small contri-
butions from non-Schmid stress components can
strongly a€ect the stability and uniformity of plastic
¯ow [22].
8†
As a speci®c example, power law strain rate hard-
ening for single slip (one slip system, so that the
superscript a can be dropped) can be written as
metals, is meant to model deformation due to two    …1=m†ÿ1
t t 
mechanisms; elastic deformation due to distortion g_ ˆ a_   …13†
g g 
of the crystal lattice and crystallographic slip
(shearing along preferred lattice planes in preferred where a_ is a reference strain rate and m is the strain
lattice directions) that leaves the lattice undisturbed. rate hardening exponent. Rate sensitivity introduces
Plastic deformation is history dependent so that, in the material characteristic time, 1=a_ : The hardness
general, the stress cannot be written as a direct g has initial value g0 and varies according to
function of strain. The role of the constitutive re-
lation now is, given the current state of the ma- g_ ˆ h_g …14†
terial, to relate the stress rate to the strain rate. At
each instant of time, the gradient of the velocity with, for power law strain hardening
(the time derivative of the displacement) is written,  Nÿ1
g
as the sum of an elastic part and a plastic part h ˆ h0 ‡1 …15†
g0
@ u_ i
_ ij ˆ u_ eij ‡ u_ pij :
ˆ e_ ij ‡ o …9† where g0 is a reference strain, h0 is the initial hard-
@xj
ening and N is the strain hardening exponent. This
is a purely phenomenological description of harden-
Here, and subsequently, a superposed dot denotes
ing; physically motivated state variable hardening
di€erentiation with respect to time. Although
models are available, e.g. Follansbee and Kocks
@ u_ i =@ x j is compatible, i.e. satis®es equation (6),
[23].
neither the elastic nor the plastic parts in equation
Solving the rate form of equation (8) for the
(9) are individually compatible.
stress rates and using equations (9) and (11) gives
To take a particular example, crystalline solids
are considered for which plastic deformation is pre- s_ ij ˆ Lijkl …_e kl ÿ e_ pkl † ˆ Lijkl e_ kl ÿ Pij …16†
sumed to take place by simple shear on a speci®ed
set of slip planes. The combination of slip plane where
and shearing direction is called a slip system. The
plastic deformation rate due to crystallographic slip X g_ …a†
Pij ˆ Lijkl …s…a† …a† …a† …a†
k ml ‡ sl mk †: …17†
can then be written as (see Asaro [19], Bassani [20] a
2
and CuitinÄo and Ortiz [21] for overviews of conti-
nuum slip theory and its physical background) In the plastic range, the generic problem is as fol-
108 NEEDLEMAN: COMPUTATIONAL MECHANICS

lows: given a solid in equilibrium under certain pre-
scribed boundary conditions; with a change in the
boundary loading prescribed, calculate the change
in stress and deformation state. At each instant of
time, a rate boundary value problem needs to be
solved, which, analogous to equation (7), can be
expressed in terms of a rate principle of virtual
work
… …
s_ ij eij dV ˆ T_ i ui dS: …18†
V S
Substituting equation (16) into equation (18)
gives the governing equations for the displacement
rate ®eld u_ i …x, t†: For a rate independent solid,
Pij ˆ 0 and, where plastic loading occurs, the tensor
of elastic moduli Lijkl is replaced by a tensor of tan-
gent moduli, Ltanijkl :
The dominant numerical method for solving
boundary value problems in solid mechanics is the
®nite element method, which is a Ritz±Galerkin
type method. The volume integral in equation (7)
or equation (18) is written as the sum over a num-
ber of sub-regions (the elements) and within each el-
ement, the displacement or displacement rate ®eld is
expanded in terms of a set of shape functions, e.g.
X …I †
u_ i …x k , t† ˆ U_ …t†N…I †
i …x k † …
I
…I †
where U_ …t† is a vector of nodal displacements
and the shape functions vanish identically outside
the element.
Assuming rate dependent material response, sub-
stituting equation (19) into equation (18) gives
…
s_ ij eij dV
V methods; overviews are given in Zienkiewicz and
8 "
X < X X …I † … @ N…Ik † @ N…J †
ˆ _
U Lijkl i
: Velem @ x l @ x j …20†
I J
elements
# 9
=
@ N…J †
ÿ Pij i
dV U …J † :
@xj ; strain rate exponent m in equation (13) has repre-
The integrations over each element are almost
always carried out numerically and adding the con-
tributions from all elements gives rise to the set of
algebraic equations
X …J †
A…IJ † U_ ˆ B …I † …
J
where A (IJ ) is the sti€ness matrix and the right-
hand side B (J ) is obtained from Pij and the bound-
ary conditions. Equation (21) can be viewed as a
®nite di€erence approximation to the governing
di€erential equations.
Because it is a Ritz±Galerkin based method, the
displacement ®nite element method automatically
generates a consistent approximation to traction
boundary conditions. Furthermore, the method is
very ¯exible: changing the constitutive relation only
means changing the prescription of Lijkl and Pij.
Complex geometries are also readily accommo-
dated.
Writing the integral over the volume V in
equation (20) as the sum of integrals over each el-
ement imposes certain continuity requirements on
the shape functions N (I )(xk), namely there must not
be any delta function like jump in displacement
across element boundaries. For the conventional
continuum formulation here, this requires the dis-
placement ®eld to be continuous across element
boundaries; a condition that is easily met by poly-
nomial shape functions in two or three dimensions.
The accuracy of the discretization increases as the
size of the elements decreases. How fast the error
decreases with element size depends on the particu-
lar choice of shape function. For a polynomial of
degree k, the error in the displacements decreases as
d (k + 1), where d is a characteristic mesh size; the
error in strain and stress type quantities decreases
more slowly, as d k. There are some caveats. First,
the error estimates are asymptotic, as the element
size goes to zero. Di€erent elements with the same
asymptotic order of convergence can give very
19† di€erent performance for a given mesh spacing.
Secondly, the error estimates pertain to regular, uni-
form meshes. The design of a nonuniform mesh can
have a signi®cant impact on the accuracy obtained,
particularly in nonlinear problems. In addition,
near incompressibility, as typical for metal plas-
ticity, leads to convergence problems for some
choices of shape function but not for others. There
is, of course, a vast literature on ®nite element
Taylor [24], Hughes [25] and Strang and Fix [26].
A direct implementation as outlined here, using
the elastic moduli Lijkl to form the sti€ness matrix
in equation (20) requires extremely small time steps
for numerical stability. The problem stems from the
``sti€'' nature of the di€erential equations when the
sentative values for room temperature plasticity,
m ˆ 0:01±0:002: Time integration techniques that
allow for larger time steps are presented in Peirce et
al. [27] and Kalidindi et al. [28]. Typically, the
maximum step size is a strain step of the order of
0.001±0.01 (the precise value is problem as well as al-
gorithm dependent). Hence, the maximum time step
21†
that can be taken is the strain step divided by the
maximum strain rate in the region. For strain rates in
the range10ÿ3±103/s, this gives a maximum time step
ranging from 10ÿ6 to 10 s. For the quasi-static defor-
mations discussed here, the maximum time step is
size scale independent. However, it is worth noting
that for fully dynamic problems, a time step limit is
the mesh spacing divided by a characteristic wave
speed, which is size scale dependent.
 NEEDLEMAN: COMPUTATIONAL MECHANICS
Fig. 1. Decomposition of a problem into the superposition of interacting dislocations, the … ~ † ®elds,
and the complementary problem for the … ^ † ®elds so that the boundary conditions are satis®ed.
An important di€erence between a ®nite element
approximation to a conventional continuum theory
and the theory itself is that the continuum theory
has no characteristic length, while the ®nite element
calculation does have a characteristic lengthÐthe
mesh spacing. But the ®nite element calculation is
no more accurate than the continuum theory on
which it is based. This issue comes to the fore in
circumstances involving ¯ow localization into a
shear band. The conventional continuum problem
is ill posed, but the discretized problem is not. The
mesh provides a characteristic length, and the de-
formations localize into the narrowest region that
the discretization allows. In such circumstances, the
computed post-localization response is inherently
mesh dependent.
3. DISCRETE DISLOCATION PLASTICITY
Although large direct atomistic calculations can
give much insight, e.g. Abraham et al. [29],
Bachlechner et al. [30] and Zhou et al. [31], there
are computational limits on what can be directly
calculated. For example, at present classical molecu-
lar dynamics calculations are being carried out with
about 108 atoms and require a time step of the
order of 10ÿ14 s. In order to carry out a direct clas-
sical molecular dynamics analysis of room tempera-
ture plasticity for a 10 mm cube of a structural
metal would involve 1013 atoms and to do this for
1 ms would require 108 time steps{. Such calcu-
{ Computing times can be decreased by increasing the
imposed loading rate. However, the kinetics of dislocation
processes at very high loading rates may di€er from those
at the rates of interest.
109
lations are not feasible for the foreseeable future.
Methods such as the quasi-continuum method of
Ortiz, Phillips and co-workers, e.g. Refs [32, 33],
can greatly reduce the number of atomic degrees of
freedom that need to be considered by constraining
the motion of atoms where deformations and defor-
mation gradients are small. However, as the defect
density increases, the number of atomistic degrees
of freedom that need to be explicitly included in a
quasi-continuum calculation increases.
As an alternative, in discrete dislocation plas-
ticity, the dislocations are modeled as line singular-
ities in an elastic solid. Atomistic simulations, e.g.
Arias and Joannopoulos [34], and experiment, e.g.
Choi et al. [35], both show that the representation
of dislocations as line singularities in a linear elastic
solid is quite accurate beyond 10 or so atomic dis-
tances from the core. While concepts from dislo-
cation theory are central in theoretical materials
science, calculations of the dynamics of large num-
bers of interacting dislocations have only been car-
ried out since the late 1980s, e.g. Refs [36±43].
Much of this work has focused on stress±strain re-
sponse and dislocation pattern formation under
macroscopically homogeneous stress states.
In order to analyze the e€ects of dislocation
structures on mechanical behavior, full boundary
value problem solutions are needed. A framework
for solving boundary value problems where plastic
¯ow arises from the collective motion of dislo-
cations was developed by Van der Giessen and
Needleman [43]. However, only a few full boundary
value problems have been solved to date and those
have been restricted to two dimensions.
An issue that must be faced in solving boundary
value problems with discrete dislocations is that the
dislocation stress and strain ®elds are singular (the
110 NEEDLEMAN: COMPUTATIONAL MECHANICS
singularity is of order 1/r where r is the distance
from the dislocation core) and the displacement
®eld is multi-valued. Such singularities are not rep-
resented accurately by conventional numerical
methods, such as the ®nite element method. The
method in Van der Giessen and Needleman [43] is
based on representing the singular elastic dislo-
cation ®elds analytically and only discretizing non-
singular ®elds.
The key point [43, 44] is that the stresses and
strains are written as superpositions of ®elds due to
the discrete dislocations, which are singular inside
the body, and complementary (or image) ®elds that
enforce the boundary conditions and any continuity
conditions across internal phase boundaries, as
sketched in Fig. 1 for a single phase material. This
leads to a linear elastic boundary value problem for
the smooth complementary ®elds that can be solved
by standard numerical techniques. The ®nite el-
ement method has been used in the analyses carried
out, but other methods such as the boundary el-
ement method can also be used. Polonsky and Keer
[45], Fivel et al. [46] and Zacharopoulos et al. [47]
have presented boundary value problem solutions
for dislocated solids using various specialized
methods to obtain image ®elds for large numbers of
dislocations. An advantage of a ®nite element (or
boundary element) method is its adaptability to
general boundary value problems.
In general, the computation of the deformation
history is carried out in an incremental manner
with each time step involving three main compu-
tational stages: (i) determining the Peach±Koehler
forces on the dislocations; (ii) determining the rate
of change of the dislocation structure caused by the
motion of dislocations, the generation of new dislo-
cations, their mutual annihilation, and their possible
pinning at obstacles; and (iii) determining the stress
and strain state for the updated dislocation arrange-
ment.
At a given stage of loading, the velocity, strain-
rate and stress-rate ®elds are written as the superpo-
sition of two ®elds as sketched in Fig. 1
u_ i ˆ u~_ i ‡ u^_ i , e_ ij ˆ e_~ ij ‡ e_^ ij , s_ ij ˆ s_~ ij ‡ s_^ ij : …22†
The … ~ † ®elds are the ®elds of the individual dislo-
cations, in their current con®guration, and give rise
to tractions T~ i and displacements U~ i on the bound-
ary of the body.
The … ^ † ®elds represent the image ®elds that cor-
rect for the actual boundary conditions on S. For a
single phase material, the governing equations for
the … ^ † ®elds are
@ s_^ ij
ˆ0 …
@xj
with
!
^ ^
s_^ ij ˆ Lijkl e_^ kl , ^e_ ij ˆ 1 @ u_ ij ‡ @ u_ j : …24†
2 @xj @xi
The boundary conditions are
s_^ ij nj ˆ T_ i ÿ T~_ i
0
…25†
on that part of the surface where tractions are pre-
scribed and
u_ i ˆ U_ i ÿ U~_ i
0
…26†
on that part of the surface where displacements are
0 0
prescribed. Here, T_ i and U_ i are the prescribed
traction and displacement rates, respectively.
When dislocation I glides an amount ds (I ) in its
slip plane, there is a contribution to the internal vir-
tual work of magnitude
X…
f …I † ds…I † d` …27†
I L…I †
where L(I ) is the Ith dislocation line and f (I ) is the
glide component of the Peach±Koehler force, given
by
X …J † ! …I †
f …I † ˆ bi…I † s^ ij ‡ s~ ij nj : …28†
J6ˆI
It is worth noting that dislocation glide gives a
nonsingular contribution to the internal virtual
work, although each dislocation ®eld is singular. In
the calculations to date, the magnitude of the glide
velocity v (I ) of dislocation I has been taken to be
linearly related to the Peach±Koehler force through
the linear drag relation
f …I †
ˆ Bv…I † …29†
where B is the drag coecient.
The long-range interactions between dislocations
are accounted for through the continuum elasticity
®elds. Short-range dislocation interactions are in-
corporated into the formulation through a set of
constitutive rules. In the two-dimensional calcu-
lations of room temperature plasticity (in general,
the constitutive rules and material parameters can
depend on temperature) that will be discussed, dis-
location nucleation by Frank±Read sources is simu-
lated by point sources which generate a dislocation
dipole when the magnitude of the Peach±Koehler
force at the source exceeds a critical value over a
speci®ed time period. Annihilation of two dislo-
cations on the same slip plane with opposite
Burgers vector occurs by eliminating the dislo-
cations when they are within a material dependent,
critical annihilation distance. Finally, dislocations
on other slip systems blocking slip are modeled by
23†
®xed points on a slip plane that can be passed by a
dislocation only when its Peach±Koehler force
exceeds the speci®ed strength of the obstacle.
 NEEDLEMAN: COMPUTATIONAL MECHANICS 111

Fig. 2. Sketch of the block analyzed using discrete

dislocation plasticity subject to plane strain tension and
bending.

In the context of the full three-dimensional the-

ory, more elaborate constitutive rules are needed,
see Kubin et al. [38]. In principle, these could come Fig. 4. Stress vs strain for a 12  4 mm2 block subject to
from experiment. However, it is much more likely plane strain tension. From Cleveringa et al. [48].

Fig. 3. (a) Dislocation distribution for a 12  4 mm2 block subject to tension. (b) Deformed ®nite
element mesh for a 12  4 mm2 block subject to tension. Displacements are multiplied by 10. From
Cleveringa et al. [48].
112 NEEDLEMAN: COMPUTATIONAL MECHANICS

Fig. 5. (a) Dislocation distribution for a 12  4 mm2 block subject to bending. (b) Deformed ®nite
element mesh for a 12  4 mm2 block subject to bending. Displacements are multiplied by 10. From
Cleveringa et al. [48].

that the needed data for speci®c materials will come

from atomistic calculations and such calculations
are beginning to be carried out [49±51]. The bound-
ary between interactions that are adequately mod-
eled elastically and those that actually require local
constitutive rules remains to be delineated.
Discrete dislocation predictions for the e€ect of
stress state on stress±strain response are shown in
Figs 2±5, taken from Cleveringa et al. [48]. Figure 2
shows the specimen analyzed. Plane strain con-
ditions are assumed and there are three slip planes:
two are symmetrically located at 2308 to the x1-
axis and one is parallel to the x2-axis. In each case,
the slip plane spacing is 100 Burgers vectors. The
remaining input parameters are the elastic constants
(Young's modulus and Poisson's ratio for elastic
isotropy), the Burgers vector, the drag coecient in
equation (29), and a dislocation source strength and
nucleation time. Dislocation sources are placed ran- Fig. 6. Moment vs rotation angle for a 12  4 mm2 block
domly on the slip planes, with a speci®ed density, subject to bending. From Cleveringa et al. [48].
 NEEDLEMAN: COMPUTATIONAL MECHANICS
and with a source strength that varies randomly
about a given mean value.
Figures 3 and 4 show the result of subjecting a
12  4 mm2 specimen to plane strain tension, with
the loading axis corresponding to the x1-axis. In
tension, a peak stress is reached with the stress sub-
sequently decreasing monotonically. With no ob-
stacles to dislocation glide, there is strong
localization and associated softening in plane strain
tension. The deformed mesh in Fig. 3(b) shows that
plastic ¯ow has localized on one slip plane; dislo-
cations that are nucleated exit the specimen at the
lateral free surfaces. Plastic deformation can take
place without the necessity for dislocation storage.
The outcome of subjecting the same specimen to
bending is shown in Figs 5 and 6. The dislocations
are arranged in arrays of positive dislocations on
slip systems that are at ‡308 from the x1-axis and
arrays of negative dislocations on slip systems that
are at ÿ308 from the x1-axis. Since dislocations are
generated as dipoles, this implies that the opposite
signed dislocations on each of these slip systems
have exited the specimen through one of the free
surfaces. The kinematics of bending requires dislo-
cations to be stored through the thickness; dislo-
cations must remain in the specimen for
inhomogeneous rotation consistent with the
imposed bending to be achieved. These are the geo-
metrically necessary dislocations of Nye [52] and
Ashby [53]. Not all the dislocations are geometri-
cally necessary. Furthermore, one cannot say
whether or not a speci®c dislocation is geometrically
necessary. What can be determined by a straightfor-
ward geometric argument [52] is the density of geo-
metrically necessary dislocations given by
2yp
rG ˆ …30†
Lb1
where y p is the plastic rotation and b1 is the com-
ponent of the Burgers vector parallel to the x1-axis.
The slip steps that develop on the free surfaces
can be seen in Fig. 5. The highly localized defor-
mations are a consequence of the discrete dislo-
cation distribution. Since the highly localized
deformations are associated with the discrete dislo-
cations, which are represented analytically, the fact
that these deformation ®elds are concentrated in a
row of elements does not indicate a mesh depen-
dence of the results (such a mesh dependence would
be the case for localization of deformation in a rate
independent continuum); it is simply an indication
of how highly localized the displacement ®elds are
for an array of discrete dislocations. Indeed, the
wavelengths associated with gradients in the … ~ †
®elds that are solved for by the ®nite element
method are long with respect to the mesh length. It
is also worth noting that the discrete dislocation
framework gives rise to displacement jumps across
slip planes; the apparent smeared out nature of the
113
jumps in Figs 3(b) and 5(b) is an artifact of the
plotting.
Of particular signi®cance with regard to the
stress±strain behavior is whether or not there are
geometrically necessary dislocations. Cleveringa et
al. [48] found a size e€ect in bending that is mainly
associated with geometrically necessary dislocations.
Their results also illustrate that micrometer size
single crystals carry bending loads quite di€erently
from conventional isotropic structures. It is worth
emphasizing that, in the discrete dislocation plas-
ticity framework, both the dislocation patterns that
form and the stress±strain response emerge as out-
comes of the solution to a boundary value problem.
This discrete dislocation plasticity framework has
only been developed for small strains. Extending
this framework to large plastic deformations would
be an important step. Large plastic deformations
occur in manufacturing processes and as a precur-
sor to fracture. Also, it would open up the possi-
bility of predicting and analyzing certain
inhomogeneous mesoscale dislocation structures
that are important for material behavior and that
emerge at large plastic strains, see, e.g. Hughes and
Hansen [54].
The main numerical issues in obtaining solutions
to discrete dislocation plasticity problems are quite
di€erent from those associated with a conventional
plasticity boundary value problem. The ®nite el-
ement problem that needs to be solved is a conven-
tional elasticity boundary value problem, so the
spatial discretization is quite straightforward (there
are, however, resolution issues associated with the
extrapolation of the discrete dislocation stresses to
the ®nite element mesh). Special considerations as-
sociated with incompressibility or near incompressi-
bility do not arise. Furthermore, in standard
boundary value problems such as tension or bend-
ing, the ®nite element sti€ness matrix is the same
for all time steps. Thus, only the right-hand side
varies from time step to time step and the sti€ness
matrix needs to be assembled and factored only
once. This gives a considerable saving in computing
time. The major computational challenges are as-
sociated with the many body interactions needed to
compute the Peach±Koehler force and with the
time integration. In Cleveringa et al. [48] special
direct methods were used for this, but fast multipole
expansion methods are being developed to deal
with the general many body interaction problem,
e.g. Wang and LeSar [55], and Rodin [56]. Time in-
tegration algorithms are less developed. Basically
the problem is that individual dislocations move
rapidly, but each rapid movement over a small dis-
tance makes a small or negligible contribution to
the overall deformation. In Cleveringa et al. [57], a
variable time step algorithm was used, while in
Cleveringa et al. [48] use of a cut-o€ velocity was
found to be e€ective in allowing substantially
increased time steps while not e€ecting the results
114 NEEDLEMAN: COMPUTATIONAL MECHANICS

signi®cantly. The time steps in Cleveringa et al. [48] cuit, the net Burgers vector Bi, is de®ned by
are of the order of 10ÿ9 s, which is ®ve orders of ‡
magnitude larger than a representative molecular Bi ˆ upij dx j : …31†
dynamics time step. Still, the number of time steps C
required is generally the computationally limiting
factor. The density of geometrically necessary dislocations
Representative values for dislocation densities in is related to the net Burgers vector Bi accompanying
deformed crystalline metals are in the range 1013± crystallographic slip. Consider a cut in the crystal
1015/m2. To carry out a discrete dislocation calcu- producing a surface S having outward normal ni.
lation for a 1 mm cube for a dislocation density of Then, on completing a Burgers circuit around the
1013/m2 would require dealing with of the order of boundary C of S in a right-handed screw sense
1010 dislocation segments (assuming a segment ‡ … ‡
length of 1 mm) and doing this for 10ÿ3 s would @ upil
Bi ˆ upij dx j ˆ ejkl nj dS ˆ aij nj dS …32†
need at least 106 time steps (the time scale limi- C S @xk S
tation is of particular signi®cance under cyclic load-
ing conditions where dislocation structures may where aij is Nye's dislocation density and eljk is the
emerge after many cycles). As for molecular alternating tensor{.
dynamics, computational considerations limit the A nonvanishing tensor aij can be related to the
range of length and time scales over which direct individual dislocations within a crystal as follows.
discrete dislocation plasticity calculations can be Consider a plane crossed by dislocations with
carried out. A computational challenge is to Burgers vector bIi and tIi the tangent to the dislo-
develop three-dimensional algorithms that are e- cation line. Suppose N I of these dislocations of
cient, yet accurate enough to permit long time dis- type I cross a unit area normal to tIi : The number
crete dislocation plasticity calculations to be carried crossing a unit area with normal nj is Nnj tIj : The net
out. Burgers vector is Bi ˆ Nnj tIj bIi : Hence, from
The discrete dislocation plasticity framework, in equation (32)
a sense, serves as the gateway between atomistic …
and continuum plasticity formulations. Much Bi ˆ Nnj tIj bIi ˆ aij nj dS …33†
insight will be gained from direct discrete dislo- S

cation calculations. However, due to computational

so that aij ˆ N I tIj bIi is a measure of the average dis-
limitations, largely with respect to time scale, dis-
location density for dislocations of this type. The
crete dislocation calculations will also be used to
total dislocation density is obtained by summing
inform higher level continuum plasticity formu-
the contributions of all dislocation types to give
lations.
X
aij ˆ N I tIj bIi : …34†
4. NONLOCAL PLASTICITY I

The motivation for the work on nonlocal plas- Since the statistical dislocations are as likely to
ticity discussed here stems from a range of obser- have Burgers vector bIi as ÿbIi , aij provides a
vations of the e€ect of size on plastic ¯owÐsmaller measure of the density of geometrically necessary
is harder [15±18]. In this context, having the consti- dislocations. As noted by Fleck et al. [15], aij is
tutive description of the material depend both on de®ned unambiguously only when the solid has a
the strain and the strain gradient is based on crystal structure.
notions of incompatible lattice deformations and As in Fleck et al. [15], substituting the expression
geometrically necessary dislocations. It was with the for continuum slip (10) into equation (31) gives
work of Fleck et al. [15] that the implications of
geometrically necessary dislocations for stress±strain X @ g…a† …a† …a†
response began to be addressed in the setting of a aij ˆ ejkl s m : …35†
@xk i l
continuum plasticity formulation. a

The argument connecting plastic strain gradients

The normal to the slip plane ml can be written as
and geometrically necessary dislocations is suc-
the cross product of two orthogonal unit vectors in
cinctly summarized in Fleck et al. [15] and Fleck
the slip plane. One of these vectors is the slip direc-
and Hutchinson [13] and is brie¯y repeated here.
tion si and denote the components of the other vec-
The plastic part of the deformation gradient upij is
tor by ri. Then, with ml ˆ elmn rm sn , substituting into
not compatible, i.e. does not satisfy equation (6).
equation (35) and using the identity ejkl emnl ˆ
The displacement remaining after a complete cir-
djm dkn ÿ djn dkm gives
 
X …a† …a† @ g…a† …a† …a† @ g
…a†
…a†
{ e123 ˆ e231 ˆ e312 ˆ 1, e213 ˆ e321 ˆ e132 ˆ ÿ1, all other aij ˆ si rk s ÿ sk r …36†
eijk ˆ 0: a
@xk j @xk j
 NEEDLEMAN: COMPUTATIONAL MECHANICS
which shows that aij only involves derivatives of
g (a ) in the slip plane.
In Acharya and Bassani [58] the incompatibility
measure aij is incorporated into the hardening
description, while in Fleck and Hutchinson [13] it is
incorporated into the ¯ow strength. This has a
major e€ect on the nature of the resulting boundary
value problem.
As a speci®c example, consider single slip in
plane strain. From equation (36), the only gradient
that contributes to aij is @ g=@ s, where s measures
distance along the slip plane. In the framework of
Acharya and Bassani [58], the hardening relation is
 
@g
115
at the mesoscale seems to be that length scale e€ects
dominate over directional e€ects so that the main
di€erences from conventional, size independent
plastic response are captured by the isotropic for-
mulation.
A crystal plasticity theory involving higher order
stresses has been presented by Shu and Fleck [62].
In order to facilitate a comparison of the couple
stress formulation with the theories previously con-
sidered, discrete dislocation plasticity and the non-
local theory of Acharya and Bassani [58], couple
stress theory will be discussed in the context of
single slip in plane strain. The rate hardening re-
lation (13) is replaced by
g_ ˆ h g, g_ : …37†    …1=m†ÿ1
@s te  te 
g_ e ˆ a_   …39†
g g
For example, for power law hardening, Bassani
et al. [59] use where the e€ective slip system shear rate is
   Nÿ1     p 1=p
@g g p
g_ e ˆ g_  ‡`s g_ s  …40†
h g, ˆ h0 ÿ1
@s g0
" …38†
 2 # p and the e€ective resolved shear stress is given by
2 1 @g 
 1‡`
g0 @ s   p 1=p
te ˆ jtj p ‡`ÿ1
s Qs
 …41†

where ` is the intrinsic length scale and p is a par- with g_ s is a slip gradient along the slip plane.
ameter. In single slip, equation (38) is used instead However, within this theory, g_ s is not the derivative
of equation (15) in equations (10)±(17). With more of g_ but is an additional kinematic variable. The
than one slip system, there are outstanding issues quantity Qs is work conjugate to the additional kin-
about how to apportion the e€ects of incompatibil- ematic variable and is related to the higher order
ity among the components of the hardening matrix. stresses that enter the theory.
A scheme for calculating the slip gradient, @ g=@ s, The higher order stresses are work conjugates to
appearing in equation (38) is needed but otherwise the strain gradients. The internal virtual work is
the theory of Acharya and Bassani [58] leads to a written as
boundary value problem like that for conventional,
…
size independent plasticity theory.
‰sij eij ‡ tijk Zijk Š dV
On the other hand, the structure of the boundary V
value problems encountered in the framework of

Fleck and Hutchinson [13] is quite di€erent from where ( ) denotes a variation, tijk ˆ tjik is called the
conventional plasticity theory. Developments within double stress and
this framework have mainly been carried out within
the context of an isotropic hardening plasticity the- @ 2 uk
Zijk ˆ : …42†
ory. Initially, a theory was developed that only @ x i@ x j
involved rotation gradients [60]. Subsequently ver-
The equilibrium equation becomes
sions involving strain gradients were developed [13].
Correlation of predicted size dependent deformation @ sji @ 2 tkji
behavior with experiment has suggested di€erent ÿ ˆ 0: …43†
@xj @ x k@ x j
characteristic lengths for rotation gradients and for
strain gradients [61], with a representative rotation The traction vector is now given by
gradient characteristic length being several mi-
crometers and with the strain gradient characteristic Ti ˆ nk …ski ÿ tkji,j † ‡ nk nj tkji …Dp np †
length approximately an order of magnitude smal-
ler. ÿ Dj …nk tkji † …44†
At conventional size scales, the rationale for
where Dj is the surface derivative
using an isotropic theory of plasticity is that the
theory pertains to polycrystals and the response is @… †
being averaged over many crystal orientations. Dj ˆ …djk ÿ nj nk † : …45†
@xk
However, at the mesoscale, relevant length scales
are of the order of the crystal size. The justi®cation There are six independent boundary conditions to
116 NEEDLEMAN: COMPUTATIONAL MECHANICS
Fig. 7. Strain as a function of position across the bicrystal
showing the boundary layer at the interface. From Shu
and Fleck [62].
be prescribed. Either the traction Ti or the velocity
u_ i is prescribed and either njnktkji or the normal de-
rivative of velocity along the surface is prescribed.
Since strain gradients enter the expression for the
internal virtual work, a straightforward expansion
of the displacement ®eld as in equation (19) requires
shape functions that have continuous ®rst deriva-
tives. This severely restricts the choice of poly-
nomial functions in two and three dimensions. The
diculties associated with such ®nite element for-
mulations are known from experience with plate
and shell theories, see Hughes [25]. As a conse-
quence, alternative formulations have been devel-
oped in Shu et al. [63] and Xia and Hutchinson [64]
where only continuity of the shape function is
required. This comes at the expense of an increase
in the number of nodal variables. As an indication
of this, for an incompressible solid, in three dimen-
sions, there are ®ve independent components of e_ pij
and 18 independent components of Z_ pijk : Thus, there
is additional computational complexity associated
with theories that involve higher order stresses. In
Shu et al. [63] and Xia and Hutchinson [64] el-
ements are identi®ed that are computationally e€ec-
tive for the two-dimensional problems considered.
Computational experience with higher order stress
plasticity theories is at a very early stage.
In order to illustrate the e€ect of higher order
boundary conditions, Fig. 7 shows a result from
Shu and Fleck [62] where shearing of a two-dimen-
sional bicrystal with two slip systems was analyzed.
The boundary value problem posed is such that
classical, size independent plasticity predicts a de-
formation state that is uniform in each of the crys-
tals but discontinuous across the boundary between
crystals. The solution obtained in the nonlocal the-
ory depends on the boundary conditions used. If it
is assumed that the higher order traction vanishes
on the interface, the nonlocal theory gives the same
response as conventional plasticity. However, if it is
assumed that the normal gradient of displacement
is continuous across the interface, a boundary layer
is predicted at the interface as seen in Fig. 7. This
gives rise to a size dependence of the yield strength.
The extent to which the predicted size dependence
captures the mechanism behind the known depen-
dence of strength on grain size remains to be deter-
mined. It is also unclear at present whether such
size dependence can be predicted in a framework
like that of Acharya and Bassani [58] where higher
order boundary conditions are absent.
Many issues remain in the development of an
appropriate framework for a nonlocal theory of size
dependent mesoscale plasticity. For example, Ortiz
et al. [65] have developed a nonlocal theory of plas-
ticity to model subgrain dislocation structures of
the type observed by Hughes and Hansen [54] that
emerge under nominally uniform macroscopic de-
formations. The theory of Ortiz et al. [65] is formu-
lated quite di€erently from the nonlocal plasticity
theories discussed in this section, but also gives rise
to increasing strength with decreasing size. As yet,
there has been no demonstration of a uni®ed nonlo-
cal plasticity framework for describing both the
mesoscale e€ects of subgrain dislocation structures
that can emerge under nominally uniform defor-
mations and the mesoscale e€ects of geometrically
necessary dislocations that are associated with
strain gradients. Ultimately, the appropriateness of
any proposed framework will be decided through a
comparison of its predictions with experiment.
However, since there is much overlap in the size
scales modeled by discrete dislocation plasticity and
by nonlocal plasticity, detailed comparisons
between predictions of these two frameworks will
be useful in assessing various nonlocal plasticity
formulations. One such comparison is given in the
next section. In addition, such comparisons may be
useful in identifying appropriate higher order
boundary conditions. It is also worth noting that,
regardless of the spatial discretization issues, time
integration issues for nonlocal plasticity theories do
not di€er substantially from those for conventional,
size independent plasticity. Hence, larger time steps
can be taken in a nonlocal plasticity calculation
than in a discrete dislocation calculation.
5. METAL±MATRIX COMPOSITES: A
COMPARISON OF PREDICTIONS
Much understanding of the behavior of metal±
matrix composites has been obtained from analyses
based on conventional, size independent plasticity
theory, see, e.g. Suresh et al. [66]. However, two
commonly observed characteristics of the behavior
of these materials are not amenable to explanation
within such a framework: (i) the stress±strain beha-
vior is size dependent for reinforcement sizes in the
micrometer range; and (ii) the matrix stress±strain
 NEEDLEMAN: COMPUTATIONAL MECHANICS
Fig. 8. Shear stress vs shear strain for two reinforcement
morphologies. The case that exhibits nearly linear harden-
ing is termed material (iii) and the other case is termed
material (i). Results from Cleveringa et al. [57].
behavior that needs to be assumed in calculations
to get good agreement with experiment is often
di€erent from the observed stress±strain behavior
of the unreinforced material.
Discrete dislocation analyses of a simple model
composite carried out by Cleveringa et al. [57] give
rise to stress±strain behavior that is strongly
a€ected by the size, shape, and distribution of the
reinforcement phase. A composite material subject
to simple shear was analyzed, with attention
focused on periodic distributions of particles, so
that calculations could be carried out for a unit
cell. There is a single slip system with the shearing
direction parallel to the slip plane. Two reinforce-
ment morphologies were analyzed having the same
area fraction but di€erent geometric arrangements
of the reinforcing phase. In one morphology, ma-
terial (i), the particles are square and are separated
by unreinforced veins of matrix material while in
the other, material (iii), the particles are rectangular
and do not leave any unreinforced veins of matrix
material. The matrix was taken to be dislocation-
free initially. As the shear strain increases, dislo-
cation dipoles are generated, dislocations move and
possibly get pinned at obstacles or at the matrix±
particle interface.
Figure 8 shows composite stress±strain curves for
these two morphologies, while Fig. 9 gives examples
of the dislocation distributions predicted by the cal-
culations. In material (i), the ®rst dislocations are
generated in the veins between the strings of par-
ticles. As these dislocations glide, they generate new
dislocations on the same or on neighboring slip
planes. Since the motion of these dislocations is not
blocked by particles, this leads to progressive con-
centration of all dislocation activity into one vein at
rather small strains, as shown in Fig. 9(a). The
shear stress±shear strain response exhibits a peak or
``yield'' stress associated with the generation of suf-
®ciently many mobile dislocations, followed by a
117
plateau (actually slight softening) associated with
localization of dislocation activity. On the other
hand, in material (iii) the complete absence of veins
of unreinforced matrix leads to piling-up of dislo-
cations against the particle sides, as seen in Fig.
9(b). These are geometrically necessary to accom-
modate the particle rotation [53].
The results show how di€erent reinforcement
morphologies lead to di€erent dislocation struc-
tures, which, in turn, give rise to di€erent stress±
strain behaviors. For material (iii), but not for ma-
terial (i), Cleveringa et al. [57, 67] also found a
strong size dependence of the stress±strain response;
size dependent response is associated with geometri-
cally necessary dislocations.
Cleveringa et al. [57] compared the discrete dislo-
cation predictions with those of the conventional
continuum plasticity formulation for single slip out-
lined in Section 2. In continuum plasticity, the
matrix stress±strain response is an input. Matrix
hardening parameters, in a relation of the form
(15), were chosen to ®t the overall composite
stress±strain response. The matrix hardening par-
ameters that provide the ®t vary with the reinforce-
ment morphology and size. Both the discrete
dislocation and continuum slip formulations predict
that the proportion of the shear stress carried by
the reinforcement is less for material (i) than for
material (iii). However, the discrete dislocation
results consistently predict a higher proportion of
the stress carried by the particle than is predicted
by conventional plasticity theory.
Bassani et al. [59] have carried out a comparison
of the predictions of the nonlocal plasticity theory
of Acharya and Bassani [58] with these discrete dis-
location results. Finite element results for the aver-
age shear stress tave vs applied shear strain G using
the nonlocal plasticity theory of Acharya and
Bassani [58] are plotted in Fig. 10. Results are
shown for materials (i) and (iii), and for various cell
sizes, c, normalized by the material length scale `,
where c=` 4 1 corresponds to purely local behavior
…` ˆ 0). A reasonable set of matrix material par-
ameters can be chosen in equation (38) that give
rise to a response that is very similar to the beha-
vior predicted by the discrete dislocation calcu-
lations for both material (i) and material (iii). For
the nonlocal theory, the hardening is speci®ed for
one size and one morphology. The parameters char-
acterizing the nonlocal behavior then predict a
greater size dependent response for material (iii),
where there are geometrically necessary dislo-
cations, than for material (i), with smaller being
harder.
Comparisons such as this, for a range of size
dependent plastic ¯ow phenomena will be very use-
ful in distinguishing between the predictive capa-
bility of various nonlocal plasticity theories. In
addition to overall behavior, prediction of meso-
scale stress states is very important, in particular
118 NEEDLEMAN: COMPUTATIONAL MECHANICS

Fig. 9. Dislocation structures for material (i) (a) and material (iii) (b). From Cleveringa et al. [57].

with regard to failure initiation. Figure 11 shows
stress contours within the reinforcement as pre-
dicted by discrete dislocation plasticity and by con-
ventional plasticity theory. The overall distributions
are represented reasonably well by conventional,
size independent plasticity theory, but not the local
stress concentrations in the reinforcement that arise
from the dislocations in the matrix. The local stress
concentrations are also not predicted by the nonlo-
cal plasticity calculations in Bassani et al. [59],
although the elevation in the average stress in the
reinforcement is found to be reasonably well rep-
resented by the nonlocal theory. The signi®cance of
this is that it is the local stress distribution that gov-
erns fracture. It remains to be seen whether any
nonlocal plasticity theory can accurately predict
these stress concentrations. A related issue concerns
the role of mesoscale stress concentrations in trans-
 NEEDLEMAN: COMPUTATIONAL MECHANICS 119

Fig. 10. Shear stress vs shear strain for two reinforcement morphologies using the nonlocal plasticity
formulation of Acharya and Bassani [58]: (a) for material (iii); (b) for material (i). From Bassani et al.
[59].

mitting the large stresses required for fracture by
atomic separation through a plastic zone [47, 68,
69].
The computing time for a nonlocal plasticity the-
ory calculation is much less than for a correspond-
ing discrete dislocation calculationÐon computers
of similar speed, the computing time for the nonlo-
cal calculation in Bassani et al. [59] is a few min-
utes, while it is many hours for the discrete
dislocation simulations in Cleveringa et al. [57]. The
discrepancy in computing times will be even greater
for three-dimensional calculations and for large de-
formations. Thus, even though the size scales for
discrete dislocation plasticity and nonlocal conti-
nuum plasticity theories overlap, there is still a need
to make the transition from discrete dislocation
plasticity to a continuum theory of plasticity. This
will require a statistical mechanics of dislocations
120 NEEDLEMAN: COMPUTATIONAL MECHANICS

Fig. 11. Shear stress distributions inside the reinforcement. Results according to the discrete dislocation
modeling are on the left-hand side and those based on conventional size, independent plasticity theory
on the right-hand side. In each case, the stresses are normalized by the corresponding current overall
shear stress t : From Cleveringa et al. [57].

that can appropriately account for geometrically
necessary dislocations.
It would also be desirable, in some cases at least,
to have direct connections between computational
frameworks on di€erent scales. This capability has
not been developed for circumstances where many
dislocations need to be passed from one framework
to another; i.e. from a region that is treated atomis-
tically to one where the dislocations are treated as
elastic line singularities and then on to an even lar-
ger continuum plasticity region. Such a multiscale
capability would open a wide range of possibilities
for truly predictive modeling of component per-
formance and manufacturing processes.
6. STRAIN INDUCED ROUGHENING AND
QUANTUM DOTS
Stress and deformation are critical determinants
of the success (or even the feasibility) of com-
ponents whose primary function has nothing to do
with carrying mechanical loads. As an example, the
 NEEDLEMAN: COMPUTATIONAL MECHANICS
Fig. 12. Model used in Zhang and Bower [70] to predict
island formation during annealing of an epitaxial thin ®lm
system.
problem of manufacturing electronic components
consisting of quantum dots is considered. A quan-
tum dot is a nanometer sized cluster of atoms,
usually made from a semiconducting material that
has unusual electrical and optical properties that
may be exploited to develop novel electronic
devices, e.g. light emitting diodes and single electron
transistors. The dots are dicult to manufacture
using standard lithographic techniques. One
approach to produce them is to grow the dots
directly, by depositing a thin ®lm of material on a
lattice mismatched substrate. Under appropriate
growth conditions, the ®lm spontaneously breaks
up into islands, of nearly uniform shape, size and
spacing. Each island then forms a quantum dot
that typically contains between 103 and 105 atoms.
Fig. 13. A typical sequence of surface evolution for island formation. The parameter t is normalized
time. From Zhang and Bower [70].
121
As discussed in Zhang and Bower [70], equili-
brium considerations can successfully predict the
shape of the islands in an array, provided that the
volume of each island and the spacing between
islands are known. It has not been possible to pre-
dict island size or spacing from equilibrium con-
siderations alone, however. Calculations show that
an array of islands can always lower its free energy
by coarsening, suggesting that the equilibrium con-
®guration consists of a single very large island. The
island arrays that form during experiments are pre-
sumably nonequilibrium con®gurations, and their
structure can only be predicted by a model that
accounts for the kinetics of the mass transport
mechanisms responsible for their formation.
Zhang and Bower [70] have carried out three-
dimensional numerical simulations of island for-
mation in a strained layer epitaxial system as illus-
trated in Fig. 12. They considered an initially
planar, strained ®lm on the surface of a substrate.
Both the ®lm and substrate were modeled as isotro-
pic, linear elastic solids with the layer initially in a
state of biaxial strain.
The objective in Zhang and Bower [70] was to
compute the stress and deformation induced in the
solid by the mechanical loads; to deduce the result-
ing rate of mass transport on the surface, and to
calculate the change in shape of the ®lm. The ®lm
changes its shape because atoms di€use over its sur-
face. In addition, the deformation induced by mech-
anical loading will cause a displacement of the
material points in the ®lm.
Surface di€usion is driven by a variation in
chemical potential that causes atoms to migrate
122 NEEDLEMAN: COMPUTATIONAL MECHANICS
from regions of high chemical potential to those of
low chemical potential. There are two contributions
to the chemical potential of an atom on the surface
of the thin ®lm: m ˆ O…f ÿ kgs †: The ®rst is the elas-
tic strain energy f stored in the volume of material
O associated with an atom; the second is the energy
of the surface itself ÿOkgs, where k is the curvature
of the surface and gs is the surface energy. The rate
at which material is deposited or removed from an
element on the surface is related to the divergence
of the surface ¯ux so as to conserve mass. The
equations governing surface di€usion can be
expressed in variational form as
… …
Ds exp…ÿqs =kT †cs O 2 
vn vn dA ˆ mrs vn dA …46†
S S kT
where ( ) denotes a variation, vn is the normal vel-
ocity of the surface, Ds is the surface di€usion coef-
®cient, qs is the corresponding activation energy, cs
is the area concentration of mobile surface atoms, k
is the Boltzmann constant, T is temperature and r2s
denotes the surface Laplacian operator. Finite el-
ement formulations for coupled di€usion and defor-
mation problems are discussed in Xia et al. [71].
To begin the calculation, consider the thin ®lm
sketched in Fig. 12. Suppose that the shape of the
stress free reference con®guration at time t is
known. The deformation and di€usion that occur
during a subsequent in®nitesimal time interval Dt
need to be determined. First, the displacement ®eld
ui and stress ®eld sij due to mechanical loading are
computed. To do so, the equations of mechanical
equilibrium, equation (18), are solved followed by
the surface di€usion equation (46) to determine the
velocity of the surface in the reference con®guration
at time t. The change in shape of the surface during
the time interval Dt is then deduced, and the pro-
cedure is repeated to compute the shape of the sur-
face as a function of time.
Figure 13 shows a typical sequence of surface
pro®les predicted by the simulations of Zhang and
Bower [70]. Under the conditions in this ®gure, the
initial roughness on the surface of the thin ®lm is
imperceptible. The surface begins to roughen gradu-
ally, forming a network of grooves on the surface.
These grooves appear to be the precursor to a
three-dimensional cusp network. Once the grooves
form, they begin to deepen rapidly until they reach
the substrate, separating the ®lm into a rectangular
array of discrete islands. When they ®rst form, the
islands are almost square with a ¯at top, but soon
change their shape to a nearly perfect spherical cap.
Once the system reached the con®guration shown in
Fig. 13(d), no further change in island geometry
was observed.
Zhang and Bower [70] carried out a parameter
study and found that islands will form if the initial
roughness on the surface of the ®lm exceeds a cer-
tain critical wavelength. The critical wavelength for
island formation is greater than both the critical
wavelength for surface instability and the wave-
length of the fastest growing mode on a planar sur-
face. If surface di€usion is allowed to continue after
island formation, the island arrays will coarsen,
with larger islands consuming their smaller neigh-
bors. The initial spacing between islands is indepen-
dent of the ®lm thickness and the wavelength of the
initial roughness, but the spatial distribution of
islands is sensitive to the dominant wavelength of
the surface roughness.
Because there is a characteristic length, the analy-
sis predicts the size and spacing of the islands. In
addition, the time for island formation is also pre-
dicted. This time is very sensitive to the surface dif-
fusion parameters, but is typically in the range of
minutes to hours. Thus, even though the size scale
of the islands is such that direct molecular dynamics
solutions are feasible, the time scales involved
would require more than 1015 time steps.
Residual strains remain in the manufactured
device which a€ect electronic performance.
Analyzing the e€ect of such residual strains on per-
formance also leads to a coupled ®eld problem, but
in this case the coupling is between elastic strain and
electronic structure. This has been analyzed using
a ®nite element solution to the steady-state
SchroÈdinger equation, modi®ed to account for the
potential induced by the strain ®eld that arises
during fabrication [72, 73]. This framework provides
a promising tool for assessing the feasibility and
electronic performance of a wide range of devices.
7. CONCLUDING REMARKS
Mesoscale continuum formulations provide a
framework for analyzing basic mechanisms of ma-
terial behavior that are dicult, if not impossible,
to analyze using either a direct atomistic analysis or
a conventional, size independent continuum analy-
sis. Three speci®c frameworks have been discussed;
additional formulations are being developed or will
be developed to model these and other mesoscale
processes including, for example, phase transform-
ations and fracture. Computational studies are cen-
tral to this endeavor because obtaining a speci®c
prediction from the various theories often requires
a numerical solution.
Mesoscale continuum mechanics is in an early
stage of development, both in terms of the theoreti-
cal framework and the computational methods.
Numerical challenges have been identi®ed in the
coupling of many body interaction problems with
initial boundary value problem solution methods,
as in discrete dislocation plasticity; the development
of numerical methods for higher order boundary
value problems as encountered in some nonlocal
plasticity theories, particularly in three dimensions;
and the development of numerical methods for the
coupling of mechanical and nonmechanical ®elds.
 NEEDLEMAN: COMPUTATIONAL MECHANICS 123

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