Scripta Materialia 48 (2003) 167–172

www.actamat-journals.com

Geometrically necessary dislocations, hardening,

and a simple gradient theory of crystal plasticity
a,*
A. Acharya , J.L. Bassani b, A. Beaudoin c

a
Civil and Environmental Engineering, Carnegie Mellon University, Pittsburgh, PA 15213, USA
b
Mechanical Engineering and Applied Mechanics, University of Pennsylvania, Philadelphia, PA 19104, USA
c
Mechanical and Industrial Engineering, University of Illinois, Urbana-Champaign, Urbana, IL 61801, USA
Received 31 July 2002; received in revised form 31 July 2002; accepted 9 August 2002

Abstract
Geometrically necessary dislocations (GNDs) and incompatible lattice deformations are directly related and char-
acterized by a gradient of the elastic distortion. This measure of GND density can play a natural role in non-local
theories of plasticity. Issues concerning hardening and boundary conditions are addressed in the setting of a simple
theory.
Ó 2002 Published by Elsevier Science Ltd. on behalf of Acta Materialia Inc.

Keywords: Gradient plasticity; Crystal plasticity; Lattice incompatibility; Work hardening; Boundary conditions

1. Introduction distortion generally is not compatible with a reg-

In the (finite-deformation) continuum theory of
crystal plasticity, the material deformation gradi-
ent is generally taken as the product of a plastic
distortion that arises due to slips and an elastic
part that accounts for lattice distortion and rota-
tion: F ¼ Fe Fp . The assumption that the lat-
tice––which defines slip variables that enter both
kinematical and constitutive relations––distorts
only elastically is an approximation to the fact
that on the atomic-scale the lattice distorts elasti-
cally except at the core of dislocations. Elastic
*
Corresponding author. Tel.: +1-412-268-4566; fax: +1-412-
268-7813.
E-mail address: acharyaamit@cmu.edu (A. Acharya).
ular (locally single-valued) displacement field (nor
is plastic distortion), in which case lattice distor-
tion is termed incompatible. The latter is directly
related to NyeÕs notion of geometrically neces-
sary dislocations (GNDs), and one is led natu-
rally to consider their effects on plastic flow of
crystals.
Lattice incompatibility is characterized by a
skew-symmetric property of the gradient of the
elastic distortion field, and this measure (or its
physical manifestation, GNDs) can play a natural
role in a non-local, gradient-type theory of crystal
plasticity. An intrinsic material length-scale must
enter constitutive relations that depend on lattice
incompatibility since the latter has dimension of 1/
length. A significant body of recent work has in-
corporated related ideas to model observations of
size-scale dependent plastic phenomena with the

1359-6462/03/$ - see front matter Ó 2002 Published by Elsevier Science Ltd. on behalf of Acta Materialia Inc.
PII: S 1 3 5 9 - 6 4 6 2 ( 0 2 ) 0 0 3 3 7 - 8
168 A. Acharya et al. / Scripta Materialia 48 (2003) 167–172
general trend that smaller is harder, particularly
when specimens, geometric features, or material
microstructures are roughly below tens of mi-
crons. 1
In some continuum theories higher-order stres-
ses and associated boundary conditions (BCs) arise
naturally as work-conjugate variables to the sec-
ond-gradient of the displacement field or to the
strain gradient (e.g., in elasticity or closely related
deformation plasticity theories), but other consis-
tent formulations can be adopted which avoid
those stresses and BCs, particularly when inelastic
deformations are present. Perhaps the simplest
constitutive proposal is one where incompatibility
only enters the instantaneous hardening relations,
and thus the incremental moduli [1–3]. In that case
the classical structure of the incremental boundary-
value-problem is preserved, which has several
attractive features, particularly for computations.
The physical basis of this simple theory is reviewed,
and related issues of hardening and BCs are
discussed.
2. A simple theory
As noted above, the elastic distortion of the
lattice is not, in general, compatible with a regular
deformation (i.e. one that is derivable from a
continuously differentiable displacement field), and
that implies the presence of certain defects, namely
GNDs [4]. Neither are accounted for in the con-
ventional (local) theory. Acharya and Bassani [1–3]
proposed introducing a measure of incompatibility
only in the instantaneous or incremental (tangent)
moduli, thereby leaving the stress-rate response as
a homogeneous function of degree one of the de-
formation-gradient rate. As a result, the structure
of the boundary-value-problem for incremental
equilibrium of the conventional theory with its
natural BCs and all associated results on unique-
1
Several examples of observed size-scale effects are now well
known: in nano-indentation, particle hardening, patterning of
coarse-slip microstructures, the Hall–Petch effect, thermally
induced stresses in supported thin films, and (the predicted)
elevation of stress in the neighborhood of sharp cracks to name
a few.
ness for the rate-independent material [5] are re-
tained in this simple theory. This is in contrast to
the strain gradient theory of Fleck and Hutchinson
[6,7] and Gurtin [8], which involve higher-order
stresses and additional BCs, and the theory of
Aifantis [9]. Furthermore, the simple theory preser-
ves the constitutive bifurcations from homogeneous
states that have proven useful in understanding and
analyzing strain localization [10,11].
Lattice incompatibility is characterized by a
skew-symmetric part of the gradient of the elastic
distortion field Fe (or its inverse; see [12]):


e1 e1
K ¼ Fij;k  Fik;j ei  ej  ek ; ð1Þ
where ei are Cartesian basis vectors. The third-
order tensor K is (essentially) NyeÕs dislocation
density. Rather than proceeding in the kinematical
setting of large deformations (see [3]), further de-
tails are presented in the setting of small strain
kinematics since, perhaps, the key ideas are more
transparent.
The total displacement gradient in the small-
strain formulation is taken to be the sum of elastic
and plastic parts, ui;j ¼ ueij þ upij , with the symmet-
ric parts forming the corresponding components
of total, elastic, and plastic strains, respectively.
ðbÞ
The plastic part arising solely from Pslips cðbÞ ðbÞ
on
all systems ðb ¼ 1; N Þ is upij ¼ b cðbÞ mi nj ,
where mðbÞ and nðbÞ are unit vectors denoting the
slip direction and slip plane normal, respectively.
Even though the total displacement gradient (and
total strain) is compatible with a regular defor-
mation, i.e. a continuously differentiable, single-
valued displacement field, in general neither the
elastic nor plastic parts individually are compati-
ble. Incompatibility is expressible in terms of NyeÕs
dislocation density: 2
X ðbÞ ðbÞ ðbÞ
aij ¼ ejkl upil;k ¼ ejkl c;k mi nl ; ð2Þ
b
while a ¼ 0 implies the absence of GNDs.
2
Non-vanishing aij implies the existence of GNDs in the
sense that the excess of dislocations of one sign, i.e. the net
Burgers
H vector b,R in any region bounded by a closed curve C is
bi ¼ C upij dxj ¼ S epjk upik;j rp ds, where r is the unit normal to a
surface S whose boundary is the curve C.
 A. Acharya et al. / Scripta Materialia 48 (2003) 167–172
In the simple theory this measure of incom-
patibility is taken to influence only the instan-
taneous hardening rate. This is done in strict
adherence to thermodynamic principles [1,3,8]. As
a preface to a detailed discussion of hardening,
first we recall some important and well-known
ingredients of rate-independent and rate-depen-
dent plasticity theories associated with a yield
surface. If the current stress lies within the yield
surface then the incremental response is purely
elastic. If the stress lies on the yield surface, then
depending upon whether the rate of stressing is
below or equal to the rate of hardening, the in-
cremental response will be purely elastic or elastic–
plastic, respectively. Consequently, elastic–plastic
constitutive relations are inherently incremental in
nature, and the incremental response depends in-
timately on the instantaneous rate of hardening.
This has certainly been the perspective taken by
Hill, whose contributions to plasticity theory have
defined much of current practice.
3. Hardening
In simulations where the plastic strain evolves
from slip on many systems, one needs evolutionary
rules for many hardening variables, here denoted
sðbÞ
cr for each system b. To prescribe the evolution
of total hardness on each system as a function of
the evolution of total slips is virtually impossible.
In contrast, simple rules for the rate of hardening
in terms of the set of slips and the slip rates have
provided a fairly accurate and widely adopted
phenomenological description (see [10,11]). An al-
ternate approach is to introduce dislocation den-
sities and their character into the continuum
problem and to prescribe the hardness of each
system as a function of these variable (see, e.g.
[13]). The merits of such an approach will not be
discussed here; we only note that many more
variables are involved and prescribing their evo-
lution is a non-trivial task. Here we adopt a widely
used form for the rate of hardening under multi-
ple-slip deformations [14]:
X 3
s_ ðbÞ
cr ¼ hbg c_ ðgÞ ; ð3Þ
a
g for all vectors a.
169
where hbg is the instantaneous slip-system hard-
ening matrix which, in general, depends upon the
history of slip. Following the proposal of Acharya
and Bassani [2,3], in the simple non-local theory of
crystal plasticity hbg is taken to depend both on the
slips and their gradients via the measure of in-
compatible lattice deformations, i.e. NyeÕs GND
density aij (3):
 
hbg ¼ hbg fcðjÞ g; aij : ð4Þ
Under multiple-slip deformations (e.g., defor-
mation in polycrystalline metals), one must ask
whether the interaction of a mobile dislocation
with the GND content is (predominantly) short or
long-range in character. Short-range interactions
(in a continuum framework) may be fully ac-
counted for in the hardening rate. Long-range in-
teractions arising from the presence of GNDs
warrants consideration of direct modification to
the stress, in the form of a contribution that arises
solely due to the presence of an incompatibility.
The incompatibility may be viewed as contributing
to forest hardening; it is related to an obstacle
density on slip plane b as 3
qffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffi
kðbÞ ¼ ða nðbÞ Þ ða nðbÞ Þ; ð5Þ
where nðbÞ is the unit normal to slip plane b. The
measure kðbÞ =b, where b is the magnitude of the
Burgers vector, may be interpreted as the number
density of excess dislocations (GNDs) threading
slip plane b.
The physical basis of forest hardening lies in the
accumulation of additional dislocation density
upon interaction of the mobile dislocation with the
forest obstacle. The rate of this storage, and in
turn the hardening rate, is associated with the
mean free path––that distance a dislocation may
travel before unit length of dislocation is stored
[15]. Stress arises from two sources: the work in-
volved in cutting the forest obstacle and the local
elastic interaction between the mobile dislocation
and forest obstacle [16]. Geometric dislocations
contribute to the obstacle density experienced by a
pffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffi
At finite strains, kðbÞ ¼ ðK : n^ðbÞ Þ ðK : ^nðbÞ Þ, where ^nðbÞ is
the skew-symmetric tensor defined by ^nðbÞ a ¼ ð1=2ÞnðbÞ
170 A. Acharya et al. / Scripta Materialia 48 (2003) 167–172
mobile dislocation, as the excess dislocation con-
tent shortens the mean free path. Such an effect is
very naturally included in the incremental hard-
ening rate: one simply associates a mean free
path––or equivalently, a probability for defect
storage––with the measure kðbÞ =b [17]. Arguably, it
should be included in any material description that
describes forest hardening. Irrespective of the
framework that sets the stage for the boundary-
value-problem (and whether or not a higher-order
stress is included), (4) remains appropriate for a
broad class of metals used in engineering applica-
tion (e.g., see Gurtin [18], Eqs. (1)–(3)). However,
it should be noted that the notion of the GND
population as contributing to forest hardening
involves multiple slip, the subsequent development
of stage III hardening and, therefore, strains be-
yond a few percent. Such physical interpretation
further demands a large strain formulation that
accounts for development of lattice rotation (tex-
ture).
The above reasoning neglects the effect of long-
range interactions between dislocations, and in
particular, the contribution of long-range stress
fields by GND density. Certainly, long-range
stresses are present, but are they considerable? For
polycrystalline fcc metals and many bcc metals at
moderate temperature and strain rate, the devel-
opment of a (long-range) back stress arising from
a dislocation pile-up promotes the onset of multi-
ple slip. Dislocations tend to arrange themselves in
boundary structures, which further contributes to
shielding of the stresses associated with the GND
content [19]. As an experimental consequence, the
Hall–Petch effect is relatively small at yield, but
evolves substantially with deformation [20]. At
moderate strains, the grain size effect is dominated
by forest hardening and readily modeled through
work hardening alone.
Two additional points follow in closing this
section. First, we note that it is straightforward to
introduce rate dependence into the simple theory
(as in [21]). For example, one can identify the
hardness as the mechanical threshold––retaining
the notion of the rate-independent yield surface as
representing a limiting behavior at 0 K––then scale
as a function of temperature and strain rate ac-
cording to Kocks et al. [22]. This is a point of great
relevance to industrial application and has re-
ceived little attention in the discussion of size
effects. Introduction of the incompatibility into
relations for incremental hardening captures the
dominant size effect for a broad class of metals in a
constitutive form readily adapted for engineering
application. Second, the classical results concern-
ing material instabilities in rate-independent the-
ory (see, e.g., [10,11]) is also inherited in the simple
theory, i.e. the onset of localization associated with
a bifurcation in the incremental solution that
progresses from a homogeneous state is also a
solution in the simple gradient theory. The simple
theory can be used to study patterned flow
resulting from material instabilities that often
commence at very small strains, and this has im-
plications for supported thin films (e.g., on sub-
strates). In thin films, shear banding with a spacing
on the order of the film thickness has been ob-
served [23], and such inhomogeneous deformation
gives rise to plastic strain-gradients which
can naturally trigger gradient hardening effects.
Therefore, scale-dependent deformations of thin
films, where the question of BCs at interfaces has
been of recent interest [24], may be significantly
influenced by material instabilities.
4. First-gradient theory and associated one-sided
boundary conditions
As noted above, the incremental problem with
the incompatibility measure introduced into the
hardening rate has a conventional structure, and
no additional BCs are required. If one looks for a
solution to the full problem, i.e. to the PDE in-
cluding time (history) integration, then one can
show that an additional BC is admitted (while, as
also noted above, due to distinct plastic loading
and elastic unloading behavior, this problem is
generally not readily solved). In this section we
motivate an additional BC for our simple theory
and also justify a first-order PDE with one-sided
BCs for plastic distortion as being consistent with
sound physical principles of continuum dislocation
mechanics; the latter has been addressed in recent
papers [25,26]. That a BC may be required when
the plastic evolution equation, affected by incom-
 A. Acharya et al. / Scripta Materialia 48 (2003) 167–172
patibility-enhanced hardening, is viewed as a gov-
erning equation for the plastic distortion as a
function of space and time, as opposed to the in-
cremental case where the objective is the deter-
mination of the plastic distortion rate field as a
function of space, was pointed out in Acharya and
Bassani [3, Section 7]. We note here that the de-
termination of precise conditions that constitute a
well-set theory in this ÔtotalÕ evolutionary setting is
an open problem for all strain-gradient plasticity
proposals.
We consider an idealized scenario comprising
a continuum with only straight edge disloca-
tions with burgers vector in the y-direction and
with line direction along the z-axis. These dislo-
cations can move only in the y-direction, i.e. single
slip with the slip plane being the y–z plane with
normal in the x-direction. Let q be the number
density of such dislocations per unit area perpen-
dicular to the z-axis, and assume that all fields
vary only with respect to x and y. Then, it can be
shown that the evolution of the field q is given by
[27,28].
q_ ðx; y; tÞ ¼ fV qg;y ð6Þ
in the absence of dislocation nucleation, where V
is the magnitude of the dislocation velocity and
r  ryx . Eq. (6) is derived from a careful consid-
eration of the kinematics and balance of contin-
uum dislocations [29,30]. Motivated by the form of
the driving force for dislocation velocity that may
be derived from thermodynamic considerations
[28], we assume a velocity following a linear drag
relationship: V ¼ ðrqbÞðCb2 Þ=B, where B is the
dislocation drag coefficient, and the numerator
represents the force per unit length on the dislo-
cations threading a cross-sectional area of Cb2 ,
where C is a constant. With these assumptions,
171
The initial state of stress associated with some
initial distribution of dislocations is not arbitrary
but has to be consistent with the plastic distortion
that satisfies (2) and equilibrium.
Clearly, the equation for the dislocation density
ðqÞ in (7) is a first-order PDE that requires a one-
sided BC on the dislocation flux u_ pyx . If that BC is
an inflow condition (i.e., only on points on the
boundary where the inner product of the disloca-
tion velocity and the outward normal vector is
negative), then one can show that the solution is
unique (when V is a specified function of position
and time) [28]. This makes sense physically as
dislocation velocity is a directional physical entity
and such a mathematical description is consistent
with physical laws for systems that describe the
ÔflowÕ of physical quantities, in this case disloca-
tions. Additionally, it can be shown [28] that if u_ pyx
is allowed to be non-vanishing at a boundary of
the body, the above set of equations result in the
production of transverse total displacement (a slip
step) at the boundary. Consequently, if a ÔrigidÕ
transverse displacement BC is enforced, the flux
would necessarily have to vanish at such bound-
aries, and we conjecture that this will be accom-
modated by the system by not allowing such
boundaries to be inflow and consequently not re-
quiring a BC on the dislocation flux to be specified
on them. The no-flux BC would be achieved by
suitable r and q field being generated in the vi-
cinity of the boundary, all driven by the BC on the
total displacement.
We now ask the question about the type of
gradient plasticity theory suggested by the ideal-
ized continuum dislocation mechanics scenario (7).
One option in this regard is to try to express the
field q as a functional of the field upyx in a suitable
way so that the first of (7) can be satisfied identi-
cally. This in effect eliminates the dislocation
 
density from our considerations, in a way such
q_ ¼  Cb3 =B rq2 ;y and u_ pyx ¼ Arq2 ; ð7Þ
where A ¼ ðCb4 =BÞ. These equations are to be
supplemented with the equation of equilibrium in
which the stress tensor is a function of the dis-
placement gradient and the plastic distortion
tensors. In the present case, the only non-zero
component of the plastic distortion tensor is upyx .
that solutions of the equilibrium equations, stress
constitutive equation, and the second of (7) with q
replaced by its representation in terms of upyx field,
also define solutions to the first of (7)––in effect, we
are looking for a set of equations involving only
total displacement and plastic distortion whose
solutions define a small class of solutions to the
whole of (7). This program may be followed
172 A. Acharya et al. / Scripta Materialia 48 (2003) 167–172
exactly to produce the following gradient plasticity
equation [31]:
Cb2
p 2
u_ pyx ¼ r uyx;y : ð8Þ
B
Admittedly, the physical interpretation of the
gradient modification here is different from the one
used to enhance hardening, but this is not sur-
prising as the scale of resolution of the two theo-
ries in question is vastly different. However, we
hope to have made the point that first-gradient
plasticity models requiring one-sided BCs arise
naturally from sound physics. Moreover, since the
flux at dislocation inflow boundaries is a reason-
able physical quantity that can be specified, it can
be integrated in time to generate BCs on upyx at such
boundaries. Thus physically motivated BCs are
generated for an equation like (8) as well as evo-
lution equations for plastic distortion with hard-
ening enhanced by plastic distortion gradients.
While it is difficult to determine whether finite
deformation constitutive equations with hardening
enhanced by incompatibility (the simple theory)
require BCs or not, in case they do we note that
explicit (or h-implicit) time-integration of the in-
cremental problem [32] (which is conventional
practice even for local plasticity) apparently gives
a solution corresponding to a particular inflow
BC, if such boundaries exist. Further study may
determine that it is the desired solution, e.g. that
all boundaries are outflow.
Acknowledgements
AA and AJB received support for this work
under US Department of Energy subcontract
B341494. JLB received support under NSF grant
no. CMS99-00131 and the Department of Energy
ASCI program through LLNL.
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