Comparison of the implicit and explicit finite element methods

using crystal plasticity
F.J. Harewood
a
, P.E. McHugh
a,b,
*
a
National Centre for Biomedical Engineering Science, National University of Ireland, Galway, Ireland
b
Department of Mechanical and Biomedical Engineering, National University of Ireland, Galway, Ireland
Received 28 February 2006; received in revised form 28 April 2006; accepted 1 August 2006
Abstract
The implicit finite element (FE) method can encounter numerical difficulties when solving non-linear quasi-static problems. The iter-
ative approach employed may have trouble achieving convergence in analyses with a highly non-linear material behaviour, such as a crys-
tal plasticity constitutive model. In the case of the explicit FE method the solver equations can be solved directly to determine the solution
without iteration, thus providing an alternative, more robust method. In this study, a rate-dependent crystal plasticity algorithm was
developed for use with the explicit FE package, ABAQUS/explicit. The subroutine and an equivalent implicit version were used in a series
of comparative boundary value problem analyses. The suitability of the implicit and explicit solvers to various loading conditions was
assessed and multiple processor speedup rates were also investigated. The results of the study showed that, for simpler loading conditions,
the implicit method had a shorter solution time. In the case of loading conditions involving contact, the explicit method proved to be the
preferable choice. The explicit method displayed constantly high levels of parallelisation efficiency compared to the implicit method for
analyses solved using multiple processors. In conclusion, although the implicit FE method is traditionally favoured when solving
quasi-static problems, it is important to recognise the advantages that the explicit method has in solving certain loading conditions.
Ó 2006 Elsevier B.V. All rights reserved.
Keywords: Implicit finite element method; Explicit finite element method; Crystal plasticity theory; Multiple processor parallelisation
1. Introduction
The finite element method is a popular computational
tool used in engineering research and industrial design. In
the field of solid mechanics, and specifically non-linear
quasi-static problems, finite element equation solution
methods can generally be classed as either implicit or expli-
cit and are typically solved incrementally. In the implicit
approach a solution to the set of finite element equations
involves iteration until a convergence criterion is satisfied
for each increment. The finite element equations in the
explicit approach are reformulated as being dynamic and
in this form they can be solved directly to determine the
solution at the end of the increment, without iteration.
Several studies have been published comparing the two
and discussing their respective merits [14–16,29,30,35–37].
These articles focus on the performance of the two methods
in metal forming analyses. Rebelo et al. [29] found the
implicit method to be preferable in smaller 2D problems,
whereas the explicit method is more robust and efficient
for complicated models involving contact. The reason for
this is that the implicit solver can encounter numerical dif-
ficulties in converging to a correct solution during an anal-
ysis involving large element deformation, highly non-linear
plasticity or contact between surfaces [9,14,29,35]. This
paper compares the suitability of the two solution methods
to various metal deformation analyses when employing a
user-written constitutive model.
0927-0256/$ - see front matter Ó 2006 Elsevier B.V. All rights reserved.
doi:10.1016/j.commatsci.2006.08.002
*
Corresponding author. Address: National Centre for Biomedical
Engineering Science, National University of Ireland, Galway, Ireland.
Tel.: +353 91 524411x3152.
E-mail address: peter.mchugh@nuigalway.ie (P.E. McHugh).
www.elsevier.com/locate/commatsci
Computational Materials Science 39 (2007) 481–494
In solid mechanics, crystal plasticity has been used in
two categories of analysis [19]. The first is the investigation
of the performance of single metallic crystals under defor-
mation. The size scales of these analyses are at the granular
microscale and each metallic grain is explicitly modelled.
They are solved as boundary value problems. The analysis
of the macroscale behaviour of polycrystalline aggregates
forms the second category of analysis. Typically during
large-scale deformation, randomly oriented crystals experi-
ence lattice distortion and rotation which leads to a poly-
crystalline texture or orientation pattern. This is achieved
using polycrystalline aggregate constitutive models and
results in material anisotropy (e.g. [4,7,23,27]). The present
study focuses on the former category: the implementation
of crystal plasticity to study individual grain behaviour.
Boundary value problems employing crystal plasticity
have been shown to yield accurate macroscopic predictions
of large strain ductility and the point of mechanical failure
in small-scale metallic devices [31]. In a constitutive model,
such as that presented in Peirce et al. [26], the stresses are
calculated based on a non-linear strain hardening response
function. Such problems necessitate large deformations of
the FE mesh and display a highly non-linear mechanical
response. For these two reasons, it is of considerable inter-
est to assess the effectiveness and efficiency of the explicit
solution method in solving such problems.
Crystal plasticity has been used in many studies to model
large deformations and strain localisations in metals and
metallic based materials (e.g. [13,19,31–34,39]). Unfortu-
nately a crystal plasticity constitutive theory is not provided
as standard in the commercially available FE software and,
as such, it is generally necessary to develop a stress update
algorithm and implement it in an external user-defined
material module. Several researchers have developed stress
update algorithms that define single crystal behaviour for
use with commercial finite element software such as ABA-
QUS and ANSYS [1,3,5,7,8,10,12,17,21,22,28]. In addition
to the algorithm by Huang [10], a number of authors have
developed rate-dependent implicit algorithms for use with
ABAQUS (e.g. [5,8,17,21]).
Although the majority of algorithms developed have
captured rate-dependent mechanical behaviour, there has
also been significant effort in developing rate-independent
crystal plasticity formulations. The essential difference
between these two types of formulations is the presence
of the relationship between the rate of shear strain on each
slip system and the shear stress, as presented by Asaro and
Needleman [2]. Its absence is a source of numerical difficul-
ties in boundary value problems using the rate-independent
constitutive formulation. Several researchers have imple-
mented rate-independent algorithms successfully to achieve
meaningful results (e.g. [1,22]).
In this paper a new crystal plasticity algorithm is pre-
sented. This formulation was developed for use with the
FE solver ABAQUS/explicit. The objective of the present
work is to compare the performance of the implicit and
explicit solution methods using two equivalent crystal
plasticity algorithms. In the study ABAQUS/standard
and ABAQUS/explicit are considered. The rate-dependent
crystal plasticity formulation presented by Peirce et al.
[26] is used. It is expressed in terms of a stress update algo-
rithmand is implemented as a user-defined material subrou-
tine for both versions of the code.
The implicit and explicit solution procedures are out-
lined in Sections 1.1 and 1.2. In Section 2 the crystal plas-
ticity formulation of Peirce et al. [26] is presented. For the
implicit analyses the UMAT, developed by Huang [10] for
implementation in ABAQUS/standard, is used. A new
subroutine (VUMAT) was developed by the authors for
implementation in ABAQUS/explicit. The VUMAT is based
on the Huang UMAT [10]. Both user-defined subroutines
are described in Section 3. In Section 4 the methods are
compared in terms of finite deformation analyses in 2D
and 3D. The impact of parallel processing on the compar-
ison between the methods is also given in Section 4.
Finally, conclusions are drawn in Section 5.
1.1. Implicit solution method
The word ‘implicit’ in this paper refers to the method by
which the state of a finite element model is updated from
time t to t + Dt. A fully implicit procedure means that
the state at t + Dt is determined based on information at
time t + Dt, while the explicit method solves for t + Dt
based on information at time t.
There are a range of solution procedures used by impli-
cit FE solvers. A form of the Newton–Raphson method is
the most common and is presented here. Vectors and
matrices are denoted as underlined. When solving a
quasi-static boundary value problem, a set of non-linear
equations is assembled:
GðuÞ ¼

v
B
T
rðuÞ dV À

S
N
T
t dS ¼ 0 ð1:1Þ
where G is a set of non-linear equations in u, and u is the
vector of nodal displacements. B is the matrix relating
the strain vector to displacement. The product of B
T
and
the stress vector, r, is integrated over a volume, V. N
is the matrix of element shape functions and is integrated
over a surface, S. The surface traction vector is denoted
by t. Eq. (1.1) is usually solved by incremental methods,
where loads/displacements are applied in time steps, Dt,
up to an ultimate time, t.
The state of the analysis is updated incrementally from
time t to time t + Dt. An estimation of the roots of Eq.
(1.1) is made, such that for the ith iteration:
du
iþ1
¼ u
tþDt
iþ1
À u
tþDt
i
¼ À
oGðu
tþDt
i
Þ
ou
¸
À1
Gðu
tþDt
i
Þ ð1:2Þ
where u
tþDt
i
is the vector of nodal displacements for the ith
iteration at time t + Dt. The partial derivative on the right-
hand side of the equation is the Jacobian matrix of the
governing equations and can be referred to as the global
482 F.J. Harewood, P.E. McHugh / Computational Materials Science 39 (2007) 481–494
stiffness matrix, K. Eq. (1.2) is manipulated and inverted to
produce a system of linear equations:
Kðu
tþDt
i
Þdu
iþ1
¼ ÀGðu
tþDt
i
Þ ð1:3Þ
Eq. (1.3) must be solved, for each iteration, for the change
in incremental displacements, du
i+1
. In order to solve for
du
i+1
the global stiffness matrix, K, must be inverted.
Although, this is a computationally expensive operation,
iteration ensures that a relatively large time increment
can be used while maintaining accuracy of solution [9,19].
Following iteration i, du
i+1
has been determined and a
better approximation of the solution has been made,
u
tþDt
iþ1
, through Eq. (1.2). This in turn is used as the current
approximation to the solution for the subsequent iteration
(i + 1).
The accuracy of the solution is dictated by the conver-
gence criterion where the updated value for G must be less
than a tolerance value. Complications can arise in an anal-
ysis that has a highly non-linear stress–strain response or
where there is contact and sliding between two surfaces.
For a complex job it can be difficult to predict how long
it will take to solve or even if convergence will occur.
ABAQUS/standard uses a form of the N–R iterative
solution method to solve for the incremental set of equa-
tions. Formulating and solving the Jacobian matrix is the
most computationally expensive process. Several variations
on the N–R method exist to improve the solution time. The
modified Newton method is the most commonly used alter-
native and is suitable for non-linear problems. The Jaco-
bian is only recalculated occasionally and in cases where
the Jacobian is unsymmetric it is not necessary to calculate
an exact value for it. The modified Newton method
converges quite well using a symmetric estimate of the
Jacobian [9].
1.2. Explicit solution method
The explicit method was originally developed, and is pri-
marily used, to solve dynamic problems involving deform-
able bodies. Accelerations and velocities at a particular
point in time are assumed to be constant during a time
increment and are used to solve for the next point in time.
ABAQUS/explicit uses a forward Euler integration scheme
as follows [9]:
u
ðiþ1Þ
¼ u
ðiÞ
þ Dt
ðiþ1Þ
_ u
ðiþ
1
2
Þ
ð1:4Þ
_ u
ðiþ
1
2
Þ
¼ _ u
ðiÀ
1
2
Þ
þ
Dt
ðiþ1Þ
þ Dt
ðiÞ
2
€u
ðiÞ
ð1:5Þ
where u is the displacement and the superscripts refer to the
time increment. The term ‘explicit’ refers to the fact that
the state of the analysis is advanced by assuming constant
values for the velocities, _ u, and the accelerations, €u, across
half time intervals. The accelerations are computed at the
start of the increment by
€u
ðiÞ
¼ M
À1
Á ðF
ðiÞ
À I
ðiÞ
Þ ð1:6Þ
where F is the vector of externally applied forces, I is the
vector of internal element forces and M is the lumped mass
matrix. As the lumped mass matrix is diagonalised it is a
trivial process to invert it, unlike the global stiffness matrix
in the implicit solution method. Therefore each time incre-
ment is computationally inexpensive to solve.
Astability limit determines the size of the time increment:
Dt 6
2
x
max
ð1:7Þ
where x
max
is the maximum element eigenvalue. A conser-
vative and practical method of implementing the above
inequality is:
Dt ¼ min
L
e
c
d

ð1:8Þ
where L
e
is the characteristic element length and c
d
is the
dilatational wave speed:
c
d
¼
ffiffiffiffiffiffiffiffiffiffiffiffiffiffi
k þ 2l
q

ð1:9Þ
k and l are the Lame´ elastic constants and q is the material
density. A quasi-static problem that is solved using the ex-
plicit method would have much smaller time increments
than an equivalent problem solved using the implicit meth-
od. Although the incremental solution is easy to obtain
using the explicit method, it is not unusual for an analysis
to take 100,000 increments to solve. In order to maintain
efficiency of the analyses it is important to ensure that
the sizes of the elements are as regular as possible. This is
so that one small element does not reduce the time incre-
ment for the whole model.
It is often impractical to run a quasi-static analysis using
its true time scale as the runtime would be very large. A
number of methods can be used to artificially reduce the
runtime of the simulation. The first involves simply speed-
ing up the applied deformation or loading rate and the
second involves scaling the density of the material in the
model. According to Eqs. (1.8) and (1.9), when the density
is scaled by a factor, f
2
, the runtime is reduced by a factor f.
The latter method is preferable as it does not affect the
strain rate dependent response of viscoplastic/rate-depen-
dent materials.
It is important when performing a quasi-static simula-
tion that the inertial forces do not affect the mechanical
response and provide unrealistic dynamic results. To
reduce the dynamic effects Kutt et al. [16] recommend that
the ratio of the duration of the load and the fundamental
natural period of the model be greater than five. It has been
shown that by keeping the ratio of kinetic energy to the
total internal strain energy at <5% dynamic effects in the
model are negligible [6,14]. This is the criterion for quasi-
static behaviour that is employed in this paper.
During implicit analyses where the material gives a non-
linear stress–strain response many iterations are usually
needed to solve for an increment. This leads to progressively
F.J. Harewood, P.E. McHugh / Computational Materials Science 39 (2007) 481–494 483
smaller time steps being used and should the code encounter
large non-linearities convergence may be impossible to
achieve in practical terms. As there is no iteration involved
in the explicit method, convergence problems are not an
issue.
The solution time of the implicit solver is proportional
to the square of the wavefront size in the global stiffness
matrix. This has implications when increasing the size of
the model and when running 3D simulations. In the case
of the explicit solver there is a linear relationship between
the size of the model and the solution time, as dictated
by the characteristic element length and the number of
elements in the model [9,14,15,29,35–37].
2. Theory
The finite element analyses performed in this study
incorporate elastic and plastic constitutive laws in the
context of finite deformation kinematics. The elasticity is
considered to be isotropic and linear in terms of finite
deformation quantities and can be described using the
Young’s modulus, E, and Poisson’s ratio, m. This is a rea-
sonable approach as the elastic strains in the model are
very small in comparison to the plastic strains. Plasticity
is described using rate-dependent crystal plasticity theory
[26].
Crystal plasticity theory is a physically based plasticity
theory that represents the deformation of a metal at the
microscale. The flow of dislocations in a metallic crystal
along slip systems is represented in a continuum frame-
work. Plastic strain is assumed to be solely due to crystallo-
graphic dislocation flow. The rate-dependent, viscoplastic
single crystal theory as presented in Peirce et al. [26] and
Huang [10], and employed in several works such as
McHugh and Connolly [20], Savage et al. [31] and McGarry
et al. [18], is used. The rate-dependence is implemented in
the formulation through a power-law that relates the
resolved shear stress s
(a)
to the slipping rate _ c
ðaÞ
on each slip
system a,
_ c
ðaÞ
¼ _ asgnðs
ðaÞ
Þ
s
ðaÞ
g
ðaÞ

n
ð2:1Þ
where _ a and n are a reference strain rate and rate sensitivity
exponent, respectively, and g
(a)
is the slip system strain
hardness. As n tends to infinity the material reaches the
rate-independent limit.
The slip system strain hardness, g
(a)
, is determined by
integration of the following evolution equation
_ g
ðaÞ
¼
¸
N
b¼1
h
ab
j _ c
ðbÞ
j ð2:2Þ
where h
ab
is the strain hardening modulus; h
aa
and h
ab
(a 5b) are the self and latent hardening moduli, respec-
tively, and the summation ranges over the number of
slip systems, N. In this work, Taylor isotropic hardening
is assumed where the self and latent hardening moduli are
considered equal. Quantitatively, slip system strain harden-
ing is specified by the following hardness function as defined
by Peirce et al. [26]:
gðc
a
Þ ¼ g
0
þ ðg
1
À g
0
Þ tanh
h
0
c
a
g
1
À g
0

ð2:3Þ
From which one can determine the hardening moduli,
through differentiation:
h
aa
¼ h
ab
¼ hðc
a
Þ ¼
dgðc
a
Þ
dc
a
¼ h
0
sech
2
h
0
c
a
g
1
À g
0

ð2:4Þ
In the above expressions the material hardening parame-
ters g
0
, g
1
and h
0
are the initial hardness of a slip system,
the maximum slip system hardness when og/oc = 0 and the
value of og/oc when c = 0, respectively. These material
constants can be derived from the strain hardening part
of an experimental tensile stress–strain (r–e) curve for a
material. The values used in this study are taken from the
single crystal tensile test data for 316L stainless steel pre-
sented by Okamoto et al. [25], and as calibrated in [31]
g
0
¼ 50 MPa; g
1
¼ 330 MPa; h
0
¼ 225 MPa;
_ a ¼ 0:001 s
À1
A rate sensitivity parameter, n = 20 is used for all of the
analyses except where stated.
A quantity of importance in the above equation is the
accumulated slip, c
a
. This is a measure of the total crystal-
lographic plastic strain at a point and is defined as follows:
c
a
¼
¸
N
a¼1

t
0
j _ c
ðaÞ
jdt ð2:5Þ
where t is the time and the summation is over all the slip
systems at a point.
The material chosen, 316L stainless steel, has a face-cen-
tred-cubic (FCC) crystalline structure. For this material the
slip systems are defined by the following Miller indices:
h111i{110}.
3. Development of explicit user material subroutine
The crystal plasticity constitutive theory is not provided
as standard in any of the commercially available finite
element analysis software. It is therefore necessary to
implement the theory in the form of a user-defined stress
update algorithm. This is implemented in the finite element
code ABAQUS/standard, an implicit solver, by means of a
UMAT, as coded in [10]. It was necessary to develop a VUMAT
for use with ABAQUS/explicit. Much of the coding
involved in the two algorithms is the same but there are
several key issues that must be addressed to maintain con-
sistency of results between the two solvers.
These subroutines, written in Fortran, implement the
theory in the form of a stress update algorithm that is
called at each integration point for every iteration during
a finite element simulation [9]. Recalling Eq. (1.1), the
stress component must be updated during each iteration
484 F.J. Harewood, P.E. McHugh / Computational Materials Science 39 (2007) 481–494
and this operation is performed by the UMAT/VUMAT. The
stress update is calculated thus:
rðu
tþDt
i
Þ ¼ rðu
t
þ Du
i
Þ ¼ rðu
t
Þ þDr
i
ð3:1Þ
During every iteration of an analysis the finite element
solver provides the subroutine with quantities such as the
strain and time increments, De
i
and Dt, and the increment
in stress, Dr
i
, is calculated [9].
In this section the development of the crystal plasticity
VUMAT for use with ABAQUS/explicit is described. Partic-
ular attention is paid to the differences between it and
the crystal plasticity UMAT [10]. A schematic of the VUMAT
layout is presented in the Appendix.
3.1. System equations
The most important difference between the sets of equa-
tions used in the two solvers is the lack of presence of a glo-
bal stiffness matrix in the explicit solver. When writing a
UMAT it is vital that the Jacobian matrix be accurately
represented to get correct and efficient finite strain problem
solutions. It is not necessary to define any such matrix in the
VUMAT interface. Although this makes the writing of the
subroutine more straightforward, the choice of elements
available to the user is restricted to mainly first order.
3.2. Vectorised interface
The explicit solution process involves a large number of
increments, each of which is easily solved for. Conse-
quently, the explicit finite element calculation procedure
is well suited to being split up and solved by a number of
processors. With this in mind the VUMAT is constructed with
a vectorised interface. At the beginning of each increment
the stress and state variable data are passed in, in the form
of two-dimensional arrays. Each column in an array con-
tains the information relating to an integration point of
the material. When a simulation is performed using multi-
ple processors the analysis data can be split up into blocks
and solved independently. Thus, vectorisation is preserved
in the writing of the subroutine in order that optimal
processor parallelisation can be achieved.
3.3. Size of time increment
The initial time increment used in ABAQUS/standard is
chosen by the user. Subsequent increments are controlled
by an automatic incrementation control. However, when
implementing the UMAT it was necessary to improve the con-
trol in order to improve time-stepping accuracy. The varia-
tion in the accumulated slip, c
a
, throughout each iteration is
measured. If the rate of increase is excessive then the itera-
tion is aborted and a smaller time increment size is used.
This is found to be an efficient method of incrementation
control and prevents premature termination of an analysis.
The same procedure is not necessary using ABAQUS/expli-
cit as the time increments are sufficiently small.
To determine the size of the initial time increment in
ABAQUS/explicit a bogus set of tiny strain increments
are passed in to the VUMAT at the start of the analysis. From
the stress response of the material, a conservative value for
the stable time increment is calculated (Eqs. (1.8) and
(1.9)). The finite element solver requires that the material
be elastic for this initial check. Due to the fact that the crys-
tal plasticity subroutine is computationally intensive, an
elastic stress–strain response must be defined that ensures
a relatively small time increment. During this initial time
increment calculation stage a material response is defined
with the same elastic properties as are used to describe
the elasticity in the body of the crystal plasticity subrou-
tine. This ensures that a relatively efficient time increment
is employed. If a smaller increment is required a stiffer elas-
tic modulus may be used, although the solution time will be
longer. This does not affect the response of the material
during the analysis; it is purely for the purpose of time
increment calculation.
3.4. Time integration scheme
The forward gradient time integration scheme that
forms part of the stress update algorithm in [10] involves
the solution of the following non-linear equation for the
incremental slip system shear strains using the Newton–
Raphson method:
Dc
ðaÞ
¼ ð1 À hÞDt _ c
ðaÞ
j
t
þ h_ asgnðs
a
Þ
s
a
þ Ds
a
g
a
þ Dg
a

n

tþDt
Dt
ð3:2Þ
where h ranges from 0 to 1. This is a non-linear implicit
equation as the increments of resolved shear stress, Ds
a
,
and current strength, Dg
a
, are functions of Dc
(a)
. Solving
Eq. (3.2) in this way ensures that the convergence rate dur-
ing the analysis is high and allows for a relatively large time
increment to achieve convergence.
The explicit solver does not require the use of iteration.
Time rates of change are assumed to be constant through-
out each time increment and a value of h = 0 is used in Eq.
(3.2) such that an incremental quantity is calculated, in a
simple Euler fashion, as the product of the rate quantity
and the time increment, for example:
Dc
ðaÞ
¼ _ c
ðaÞ
Dt ð3:3Þ
3.5. Material rotation
During elastic deformation of a crystal, the crystal lattice
undergoes rotation and distortion. This effect is captured by
the vectors that define the slip directions, s
*
(a)
, and the nor-
mals to the slip planes, m
*
(a)
, as the deformation continues.
These vectors have components s
ÃðaÞ
i
and m
ÃðaÞ
i
in the refer-
ence Cartesian coordinate system. The incremental value
of s
*
(a)
is calculated thus:
F.J. Harewood, P.E. McHugh / Computational Materials Science 39 (2007) 481–494 485
DS
ÃðaÞ
i
¼ De
ij
À
¸
b
l
ðbÞ
ij
Dc
ðbÞ
þ x
ij
Dt À
¸
b
#
ðbÞ
ij
Dc
ðbÞ
¸
S
ÃðaÞ
j
ð3:4Þ
where
¸
b
l
ðbÞ
ij
Dc
ðbÞ
and
¸
b
#
ðbÞ
ij
Dc
ðbÞ
are the incremental
plastic strain and plastic lattice spin respectively. The quan-
tities in the brackets equal the sum of the elastic strain and
the elastic spin increments. The increment of total crystal
rotation is denoted by x
ij
Dt, where x
ij
is the sum of the
rotation on each slip system, a, and is calculated by
x
ðaÞ
ij
¼ asymðS
ÃðaÞ
i
m
ÃðaÞ
j
Þ ð3:5Þ
where asym(A
ij
) denotes the asymmetric part of a tensor
A
ij
. The incremental value of the slip normal, Dm
*
(a)
, is
calculated similarly to Eq. (3.4).
An important feature of crystal plasticity theory is that
both the lattice stretch and rotation influence the amount
of plasticity:
L
p
¼
¸
N
a¼1
_ c
ðaÞ
s
ÃðaÞ
m
ÃðaÞ
ð3:6Þ
where L
p
is plastic velocity gradient in the current state and
the summation ranges over all the slip systems, a, in the
crystal.
The most important issue that the programmer must be
aware of is in regard to the way in which stress rates and,
consequently, rotations are dealt with. In the case of FE
simulations using solid continuum elements and a user-
defined material ABAQUS/standard employs the Jaumann
stress rate, whereas ABAQUS/explicit employs the Green–
Naghdi stress rate [9,11]. The stress rates are defined,
respectively, as:
r
rJ
¼ _ r À W Á r þ r Á W ð3:7Þ
and
r
rG
¼ _ r À X Á r þ r Á X ð3:8Þ
where _ r is the time derivative of stress, W is a spin rate
derived from the velocity gradient
W ¼ asym
ov
ox

ð3:9Þ
and X is found from the right-hand polar decomposition of
the total deformation gradient, F;
F ¼ R Á U ð3:10Þ
and
X ¼
_
R Á R
T
ð3:11Þ
In the stress update algorithms these quantities must be
calculated incrementally.
In ABAQUS/standard the material is treated as being
based in a fixed global coordinate system. Incremental
rotations are passed in to the UMAT at the start of each
increment. This array, dR, is the amount by which the
stress and strain arrays have been rotated between the
end of the previous increment and the start of the current
one. It is treated thus:
r
tþDt
¼ dR Á r
t
Á dR
T
þ dr ð3:12Þ
where r
t+Dt
is the current Cauchy stress and dr is the stress
increment that has been calculated in the previous incre-
ment. The value passed in at the start of each increment is
the Cauchy stress in the model coordinate system. It is ‘ro-
tated’, as shown, at the end of each increment. The dR var-
iable is calculated using the Hughes–Winget algorithm [9]
dR ¼ ðI À
1
2
DxÞ
À1
Á ðI þ
1
2
DxÞ ð3:13Þ
where I is the identity matrix and Dx is the anti-symmetric
part of the incremental velocity gradient, i.e. the incremen-
tal form of W (Eq. (3.9)).
Dx ¼ asym
dDu
dx
tþDt=2

ð3:14Þ
This value is used in the calculations of s
*
(a)
(Eq. (3.4)) and
m
*
(a)
and is calculated from the variable dR according to
Eq. (3.13).
In the case of the VUMAT the material is taken to lie on a
corotational coordinate system, i.e. the coordinate system
rotates with the material. As each time increment is so
small, incrementally, it is assumed that all material rota-
tions are rigid body. Hence for each increment the problem
can be viewed as a small strain problem. The rotation used
in ABAQUS/explicit is the Green–Naghdi spin rate. The
Hughes–Winget algorithm is also used but takes a slightly
different form
dR ¼ ðI À
1
2
DXÞ
À1
Á ðI þ
1
2
DXÞ ð3:15Þ
where DX is found from
DX ¼ D
_
RR
T
ð3:16Þ
The rotations used by each code are different. However,
these differences are only evident when kinematic hardening
is employed. Johnson and Bamann [11] showed that when a
kinematic hardening model is used, employing the Jaumann
stress rate, a sinusoidal response is exhibited by the shear
stress beyond the yield point. This is not physically realistic.
When the Green–Naghdi stress rate is employed the shear
stress is shown to monotonically increase with the shear
strain. As the crystal plasticity subroutine does not incorpo-
rate kinematic hardening, both methods yield the same
results.
Ultimately, during each time increment of the VUMAT,
the increment of stress is calculated thus:
Dr
ij
¼ D
global
ijkl
De
kl
À
¸
a
½v
ðaÞ
ij
Š Á Dc
ðaÞ
À r
ij
Á De
dil
ð3:17Þ
where
v
ðaÞ
ij
¼ D
global
ijkl
l
ðaÞ
kl
þ x
ðaÞ
ik
r
jk
þ x
ðaÞ
jk
r
ik
ð3:18Þ
D
global
ijkl
is the 4th order elastic constitutive tensor in the
global coordinate system and De
dil
is the increment of dila-
tational strain.
486 F.J. Harewood, P.E. McHugh / Computational Materials Science 39 (2007) 481–494
To investigate the way that material rotation is dealt
with in both user material subroutines a simple analysis
is run. In a two-step simulation a square of material is
tensed uniaxially and in the second step, while maintaining
the axial tension, the material is rotated (Fig. 1). The com-
ponents of the stress are monitored in the ABAQUS output
database (odb) and the same components are also written
directly from the material subroutines. The analysis is car-
ried out for the implicit and explicit solvers.
Two components of stress are plotted in Fig. 2. In the
case of the UMAT the components of stress calculated are
directly transmitted to the odb. This is not the case with
the VUMAT. As the formulation is based in a corotational
coordinate system, rotation of the material is not ‘seen’
by the VUMAT and there is no change in the orientation of
any tensors. All components are passed into the VUMAT
unrotated and the necessary rotations are performed
following the stress update. Therefore when developing
the crystal plasticity VUMAT it was assumed that there is
zero incremental rotation of the material and the tensor
dR (Eq. (3.13)) is the identity matrix. The calculated stress
components in the VUMAT and UMAT differ but the odb
results are identical (Fig. 2). It is interesting to note that
Weber et al. [38] found that the Hughes–Winget algorithm
is not absolutely objective. A simultaneous rotation and
simple shearing of material was performed and a non-
objective stress response was generated. However, when
the values of Dt are small the performance of the algorithm
is satisfactory.
4. Comparative analyses
A range of 2D and 3D boundary value problems incor-
porating crystal plasticity are analysed using the implicit
and explicit finite element solvers, ABAQUS/standard and
ABAQUS/explicit, respectively. The mechanical response
is used as a means of comparing the performance of both
user material subroutines. As the model has the ability to
detect localisations in the material it is also desirable that
the contour profiles of the accumulated shear strain, c, com-
pare well. To ensure a quasi-static analysis in the case of the
explicit method the kinetic energy must be negligible (<5%)
compared to the internal energy [6].
As shown in Section 1.2, the system of equations used to
solve for each time increment in the explicit code assumes a
constant acceleration and velocity across time steps. For a
practical time increment to be maintained it is necessary to
apply displacements that follow an amplitude wave. A
smooth step time–displacement relationship is used to
ensure that the nodal accelerations and velocities remain
continuous as the model is being strained.
All computational simulations were performed using an
SGI 3800, 500 MHz processor, high performance com-
puter, on one processor except in the cases where explicitly
stated as being multiple processor. The analyses were
performed using ABAQUS version 6.3.
4.1. 2D analyses
The 2D geometry used in this study is based on that
presented in Savage et al. [31]. A 25 lm thick wire, with
the granular microstructure explicitly represented, is con-
structed. Each grain is idealised as a hexagon of area
92 lm
2
(Fig. 3). The material modelled in this study,
316L stainless steel, has a face-centred-cubic (FCC) crystal
structure. The orientations of the FCC crystal axes are
randomly generated and assigned to each grain. Orienta-
tion mismatch among the grains causes stress localisations
and the coalescence of plastic strain due to favourable
grain orientations determines the site of eventual failure.
Fig. 1. Schematic of the analysis to investigate the rotation of the
material.
Fig. 2. Plot of two components of stress during tension and rotation of
the material. There are three outputs for each component: from the
ABAQUS odb, directly from the UMAT, and directly from the VUMAT.
Fig. 3. Model of 316L stainless steel wire with a thickness of 25 lm. The
granular microstructure is idealised as a series of hexagons (highlighted).
F.J. Harewood, P.E. McHugh / Computational Materials Science 39 (2007) 481–494 487
The model is meshed with first order reduced integration
plane strain quadrilateral elements (CPE4R).
4.1.1. Tension
The left-hand edge of the model is constrained in the
horizontal direction and a horizontal displacement is
applied to the right-hand edge. Rigid body motion is pre-
vented by constraining the left-hand bottom corner of the
model in all degrees of freedom. The wire is tensed beyond
the failure strain, which is taken as the strain at the point of
ultimate tensile stress (UTS). The strain is defined as the
ratio of the increase in length to the original length,
(l
1
À l
0
)/l
0
, and the stress is the ratio of force applied to
the wire to the original cross-sectional area of the wire,
F/A
0
. This produces engineering stress–engineering strain
(r
eng
–e
eng
) curves and is a convenient method for present-
ing tensile data.
The r
eng
–e
eng
response of the two models shows good
agreement with the failure point particularly well compared
(Fig. 4). The distribution of plastic shear strain during
necking is also very similar for the two analyses (Fig. 5).
The solution time of the implicit method is 56 min as
compared to 2 h 11 min for the explicit method (Table 1).
The shorter implicit solution time can be explained by the
fact that the size of the incremental global stiffness matrix
is relatively small due to the size of the model. As the solu-
tion time in implicit analyses is proportional to the square
of the wavefront of the global stiffness matrix in the model,
this simulation is computationally easy to solve.
4.1.2. Bending
The left-hand boundary of the model is constrained in
all degrees of freedom. The degrees of freedom of the nodes
along the right-hand edge are tied to a reference node and a
rotation, about the z-axis (normal to the page), is applied
to this node. A bending moment is produced that is con-
stant along the length of the wire. The average curvature
along the length of the wire is used as a deformation
Fig. 4. Comparison of macroscopic mechanical performance for 2D
tension analyses.
Fig. 5. Accumulated shear strain, c, in the 25 lm wire under tension solved using (a) the implicit solver and (b) the explicit solver.
Table 1
Computation times for 2D analyses using implicit (UMAT) and explicit
(VUMAT) solvers
Analysis Runtime
(h, min)
Ratio,
explicit/
standard
Size of time
increment,
min/max
Tension UMAT 2D 0, 56 2.34 1.86eÀ4/0.01
Tension VUMAT 2D 2, 11 1.37eÀ5/6.36eÀ5
Bending UMAT 2D 1, 53 2.39 1.85eÀ4/6.0eÀ3
Bending VUMAT 2D 4, 30 4.86eÀ6/1.2eÀ5
Contact 1 UMAT 2D 1, 50 1.41 9.25eÀ5/1.2eÀ2
Contact 1 VUMAT 2D 2, 35 1.86eÀ5/3.8eÀ5
Contact 2 UMAT 2D 0, 40
a
0.875 5.74eÀ4/3.8eÀ2
Contact 2 VUMAT 2D 0, 35
a
2.57eÀ5/3.81eÀ5
a
The solution time at equivalent points in the two analyses.
488 F.J. Harewood, P.E. McHugh / Computational Materials Science 39 (2007) 481–494
measure, analogous to e
eng
used in the tension analyses.
The macroscopic comparison of bending moment–curva-
ture curves for the two FE analyses show the same perfor-
mance (Fig. 6). The ratio of solution times is similar to the
2D tension analyses (Table 1).
4.1.3. Contact
The introduction of contact between surfaces increases
the computational cost for the implicit solver. Smaller time
increments are required to achieve convergence and com-
putational expense is further increased by the formation
and inversion of the stiffness matrix. Due to the nature of
the explicit FE solver and the small time increments
involved, simple algorithms may be implemented to nego-
tiate contact conditions with a minimal loss of computa-
tional efficiency [9,15,29,37].
Two types of analyses involving contact are performed.
The first analysis simulates a three-point bending of the
wire and models contact between a rigid body and the
stainless steel. A rigid semi-circular cylinder is brought into
contact with the wire at the midpoint while the left- and
right-hand edges provide the reaction forces and are only
free to rotate about the z-axis (Fig. 7). A master–slave con-
tact algorithm is employed for both analyses. Frictionless
contact is assumed between the rigid surface and the wire.
It is interesting to note the force–displacement response
of the rigid body in both analyses (Fig. 8). In the explicit
case when the cylinder comes into contact with the wire
there is a vibration that dissipates quickly and subsequently
both curves follow the same path. This is a transient effect
and does not affect the final state of the model. It is caused
by the mass scaling factor employed to reduce the solution
time of the analysis. Solution times are much closer for this
analysis than for the previous two. The solution times are
1 h 50 min and 2 h 35 min for implicit and explicit respec-
tively. The presence of contact does not affect the solution
process of the explicit code as strongly as the implicit code.
The second contact analysis models the interaction
between two deformable materials. A block of material
(E = 10 GPa, m = 0.3) is modelled as compressing a 25 lm
2
of the stainless steel wire. The basis for this analysis is purely
to investigate the ability of the implicit and explicit codes to
solve a more numerically complicated analysis. The geome-
try of the model is shown in Fig. 9. The bottom edge of the
stainless steel is displaced by 0.01 mm in the vertical direc-
tion, while the top edge of the stiff block is held. This ensures
contact and compression of the wire. The same contact
algorithm as in the previous analysis is implemented.
The implicit solver is unable to complete the simulation.
A displacement of 7.27 · 10
À3
mm is achieved before
numerical difficulties prevent further analysis. When the
implicit iterative solver encounters a highly non-linear
response very small time increments must be employed to
Fig. 6. Comparison of macroscopic mechanical performance for 2D
bending analyses.
Fig. 7. 2D contact analysis. 25 lm wire is deformed by a rigid cylinder.
The left- and right-hand edges are free to rotate.
Fig. 8. Comparison of the force–displacement behaviour of the rigid
cylinder for 2D contact analyses.
Fig. 9. Model of contact simulation involving two deformable materials.
F.J. Harewood, P.E. McHugh / Computational Materials Science 39 (2007) 481–494 489
solve the equilibrium equations. However in this case, the
solver attempts increasingly small time increments without
achieving equilibrium. The minimum time increment for
the analysis in Table 1 is given as 5.74eÀ4. However, in
the final time increment, prior to termination of the job,
time increments in the order of 1.0eÀ8 are attempted with-
out success. Severe discontinuities at the surfaces in contact
are the cause of termination of the analysis. The explicit
solver does not encounter such problems and this analysis
is completed. The solution time for the implicit simulation
at the point of termination is approximately 40 min. The
time taken by the explicit solver to solve to the same point
is 35 min while the total solution time is 40 min. Prior to
the premature termination of the implicit analysis the
force–displacement responses and the contour plots of
stress compare very well between both models. It is thus
evident that the explicit solver is more suited to this analy-
sis in terms of solution time and ability to complete the
analysis.
4.2. 3D analyses
The model used in the 3D analyses is geometrically
simpler in comparison to the 2D analyses, with the grains
being represented as cubes. The wire has a 25 lm
2
section
with a length of 75 lm. Each grain is meshed with first order
reduced integration brick elements (C3D8R) (Fig. 10).
Similarly to the 2D models, a random 3D crystallographic
orientation is assigned to each grain.
The 3D analyses are carried out in order to investigate
what effect, if any, a more three-dimensional stress state
has on the solution times. Three types of analyses are car-
ried out; tension, contact, and a combination of torsion
and bending. The two former loading conditions are imple-
mented in the same way as the 2D analyses.
4.2.1. Torsion and bending
A combined loading of rotation around the x-axis (lon-
gitudinal axis of wire) and rotation around the z-axis is
applied to the right-hand end of the wire. The left-hand
end of the wire is constrained in all degrees of freedom.
The implicit code has a shorter solution time than the
explicit code. This can be expected for a simple deforma-
tion case. The ratio of explicit solution time to implicit
solution time is somewhat larger for the 3D displacement
driven analyses compared with the 2D analyses (Table 2).
The increase in model size from 2D to 3D has a greater
effect on the explicit solution times. The bandwidth size
in the implicit analyses remains relatively small, while the
combination of the short explicit time increments and the
size of the model significantly increase solution times.
It appears that the implicit solver is the quicker solver
for all three types of 3D model loading but it is important
to comment that in the case of the contact analysis the
explicit solver solves for the initial interaction between
the surfaces more quickly. At time, t = 0.4 the solution
time is 18 h 12 min for the implicit solver while it is 14 h
51 min for the explicit solver at the same point in the load-
ing history. The contact that follows is not as computation-
ally difficult to solve. Therefore, the implicit solver
increases the size of the time increments after the initial
contact. This shows that in an analysis where the contact
conditions are more complex, i.e. between two deformable
materials, or are constantly changing, the explicit solver
would prove to be the better option.
4.3. Material strain-rate sensitivity
The material in each of the previous analyses uses a rel-
atively rate-dependent value of n = 20 (Eq. (2.1)). By
increasing the value of n the material becomes more rate-
independent. It is known that a material with an increased
rate sensitivity delays the development of shear bands
[24,26]. An analysis employing a material with low rate sen-
sitivity, i.e. nearly rate-independent, is computationally
more difficult to solve as higher strain gradients must be
resolved.
A more rate-independent parameter, n, is assigned to the
material and the 2D tension case is again simulated. Values
Fig. 10. 3D crystal plasticity model with a cubic crystalline structure. One
grain is highlighted, there are 3 · 3 grains in the cross-section and nine
grains along the length.
Table 2
Computation times for 3D analyses using implicit (UMAT) and explicit
(VUMAT) solvers
Analysis Runtime
(h, min)
Ratio,
explicit/
standard
Size of time
increment,
min/max
Tension UMAT 3D 27, 30 5.04 4.52eÀ4/1.24eÀ2
Tension VUMAT 3D 138, 43 1.06eÀ5/5.01eÀ5
Torsion +
bending UMAT
3D 40, 03 3.78 2.37eÀ4/1.21eÀ2
Torsion +
bending VUMAT
3D 151, 18 5.06eÀ7/5.01eÀ5
Contact UMAT 3D 42, 32 1.46 1.88eÀ4/3.42eÀ3
Contact VUMAT 3D 62, 05 2.12eÀ6/8.47eÀ6
490 F.J. Harewood, P.E. McHugh / Computational Materials Science 39 (2007) 481–494
of n = 50 and n = 100 are chosen. The resulting runtimes
show that as the material becomes more rate insensitive
the implicit solver has trouble converging to a final solution
(Table 3). The explicit solver is affected to a much smaller
degree. Table 3 shows that there is a significant reduction
in the size of the time increments using the implicit
solver when the rate sensitivity exponent is increased,
whereas, there is little change in the size of the explicit time
increments.
4.4. Processor parallelisation
As stated in Section 3.2 the VUMAT is constructed in a
vectorised format, the solver in ABAQUS/explicit is simi-
larly constructed. This ensures that a high level of efficiency
can be achieved when multiple processors are used. The 2D
tension case is solved across multiple processors using both
the implicit and explicit solvers. The simulations are solved
using 2 and 4 processors on the SGI 3800 multiple proces-
sor computer.
The results of these analyses are presented in Table 4. In
order to characterise the efficiency of using multiple proces-
sors the following formula was developed:
g
processor
% ¼
ffiffiffiffiffiffi
jCj

 sgnðCÞ Â 100 ð4:1Þ
with
C ¼
t
1
t
x
Á v
À
1
x

Ä 1 À
1
v

ð4:2Þ
where t is the solution time and x is the number of proces-
sors used. For example, an efficiency of 100% when using
two processors indicates a solution time saving of 50%. A
negative efficiency indicates that a longer solution time is
required when using multiple processors than when using
one processor.
There is no speedup with the implicit solver when using
multiple processors for this simple analysis. There is actu-
ally a loss in solution time as indicated by the negative
processor efficiency. This can be explained by the extra
computation time required to assemble the system equa-
tions from a number of processors. The efficiency values
for each of the explicit analyses are shown to be quite good
(Table 4). When four processors are used to solve the 2D
tension analysis the solution time is 44 min. This compares
favourably to the quickest solution time of 56 min using
the implicit solver.
In the 2D analyses a very high speedup efficiency is
achieved when the explicit analysis is run across two pro-
cessors. The efficiency is not as high when four processors
are used. There is a type of model size dependence associ-
ated with the explicit speedup factors. When using the
domain parallelisation setting a larger model can be split
amongst a large number of processors. Each domain
requires a significant amount of processor capability to
solve the analysis. If a large number of processors is used
to solve a relatively small model the computational power
required of each processor may be quite low, such that two
domains may be solved by one processor. The speedup
over using fewer processors is not simply a product of
the increase in number of processors.
In order to investigate whether a better speedup can be
achieved in a large model the 3D tension case is run across
two processors. The solution time is 17 h 31 min using the
implicit solver. This gives an efficiency of 75.5%. Although
this solution time compares favourably to the 3D explicit
analyses it is worth noting the high efficiency in the explicit
case (Table 4). Given the large size of the model, further
increase of the number of processors would continue to
yield a high efficiency and would likely result in a shorter
solution time than the implicit analysis.
5. Conclusions
A crystal plasticity material subroutine has been devel-
oped by the authors for use with the explicit finite element
solver ABAQUS/explicit. The results from a variety of 2D
and 3D loading conditions are shown to be the same as the
original UMAT. Either solver is shown to be more efficient
when solving certain types of simulations. In the simpler
analyses, where deformation is directly applied to the mate-
rial, the implicit FE solver is shown to solve more quickly.
The ratio of explicit runtime to implicit runtime is approx-
imately 2.35 for the simple 2D analyses. The ratio for anal-
yses in 3D is approximately double that value. The
inclusion of time increment sizes in Tables 1 and 2 reveals
the influence of different loading conditions on similar
models. It is noteworthy, when comparing the tension anal-
yses to the bending analyses in Table 1, that the bending
Table 3
Computation times for the 2D tension analysis using different values for
the rate sensitivity exponent
Tension
analysis
Rate sensitivity
exponent, n
Runtime
(h, min)
Size of time increment,
min/max
UMAT 20 0, 56 1.89eÀ3/0.01
UMAT 50 1, 24 7.05eÀ5/2.3eÀ3
UMAT 100 1, 42 5.06eÀ5/1.0eÀ3
VUMAT 20 2, 11 1.37eÀ5/6.36eÀ5
VUMAT 50 2, 22 1.24eÀ5/6.36eÀ5
VUMAT 100 2, 23 1.22eÀ5/6.36eÀ5
Table 4
Computation times and parallelisation efficiency for analyses solved using
multiple processors
Tension
analysis
# Processors Runtime
(h, min)
Efficiency
(%)
UMAT 2D 1 0, 56 –
UMAT 2D 2 0, 57 À13.2
UMAT 2D 4 1, 02 À20.0
UMAT 3D 1 27, 30 –
UMAT 3D 2 17, 31 75.5
VUMAT 2D 1 2, 11 –
VUMAT 2D 2 1, 13 89.1
VUMAT 2D 4 0, 44 81.2
VUMAT 3D 1 138, 43 –
VUMAT 3D 2 74, 35 92.7
F.J. Harewood, P.E. McHugh / Computational Materials Science 39 (2007) 481–494 491
loading has a far greater effect on the explicit analyses than
the implicit analyses. A similar trend is clear in the 3D
analyses from Table 2. The opposite is true of the contact
analyses; the introduction of contact has little effect on the
size of the explicit time increments but significantly reduces
the size of the implicit increments.
As regards the implicit solution iteration process, for
each increment, ABAQUS chooses an initial guess, u
tþDt
0
,
assuming an incrementally linear response for the material,
based on the tangent stiffness calculated at the end of the
previous increment ðKðu
t
final
ÞÞ. In the case of a linear elastic
material this would provide the correct solution directly.
For non-linear problems this should yield a good initial
guess for small increments, Dt. Increasingly non-linear
problems require increasingly small time increments to
maintain solution accuracy. Within the constraints of
ABAQUS, in the context of the scope of this paper, few
options are provided for improving the process. In the
problems of interest here the non-linearities due to contact
and material response are of such a severity as to require
time step sizes far smaller than are practically usable to
generate solutions with the implicit method.
The explicit solver is better suited to deal with complex
contact and sliding conditions, particularly in cases of large
element deformation. In the contact analyses that include a
rigid body the runtimes using the implicit code are shorter
than the explicit code. This disguises the fact that the explicit
code actually solves the contact condition more quickly. The
second 2Dcontact analysis involving more complex contact
conditions and greater element deformation provides a
clearer indication of the benefits of the explicit solver.
It is interesting to note the increase in solution times
when a more rate-independent material is used in the 2D
tension analyses. The small time increments used in the
explicit solver ensure that the highly non-linear material
behaviour is dealt with, with a minimal increase in time.
This is not the case with the implicit solver where smaller
time increments must be employed to achieve convergence.
When one considers the high multiple processor effi-
ciency that is achieved by the explicit solver compared to
the implicit solver for every situation considered in this
study, the former option would prove to be the more
favourable when the user has a multiple processor com-
puter at his/her disposal. Given the ongoing technological
advances, multiple processor computers are becoming
more commonly used. Therefore it is important to recog-
nise the link between the speedup efficiency, the number
of processors assigned to solve an analysis, and the size
of the model. The optimal number of processors should
be determined for each analysis so that a high parallelisa-
tion efficiency can be maintained.
Acknowledgements
The authors wish to acknowledge funding from
Embark, Irish Research Council for Science, Engineering
and Technology: Funded by the National Development
Plan. The simulations in this work were performed on
the SGI 3800 high performance computer at NUI, Galway.
Appendix
492 F.J. Harewood, P.E. McHugh / Computational Materials Science 39 (2007) 481–494
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494 F.J. Harewood, P.E. McHugh / Computational Materials Science 39 (2007) 481–494

r. [13.12. An estimation of the roots of Eq. The objective of the present work is to compare the performance of the implicit and explicit solution methods using two equivalent crystal plasticity algorithms. where loads/displacements are applied in time steps.28]. In a constitutive model.482 F.7.J. In the study ABAQUS/standard and ABAQUS/explicit are considered. When solving a quasi-static boundary value problem. Crystal plasticity has been used in many studies to model large deformations and strain localisations in metals and metallic based materials (e.1) is made. up to an ultimate time.19.g.1) is usually solved by incremental methods. In this paper a new crystal plasticity algorithm is presented. They are solved as boundary value problems. B is the matrix relating the strain vector to displacement. In addition to the algorithm by Huang [10]. crystal plasticity has been used in two categories of analysis [19]. it is of considerable interest to assess the effectiveness and efficiency of the explicit solution method in solving such problems.21]). P. The state of the analysis is updated incrementally from time t to time t + Dt.E.22]).27]). McHugh / Computational Materials Science 39 (2007) 481–494 In solid mechanics.5. [26] is used. A form of the Newton–Raphson method is the most common and is presented here. and u is the vector of nodal displacements. Typically during large-scale deformation. S. In Section 4 the methods are compared in terms of finite deformation analyses in 2D and 3D. This is achieved using polycrystalline aggregate constitutive models and results in material anisotropy (e. A new subroutine (VUMAT) was developed by the authors for implementation in ABAQUS/explicit. is used. Boundary value problems employing crystal plasticity have been shown to yield accurate macroscopic predictions of large strain ductility and the point of mechanical failure in small-scale metallic devices [31]. while the explicit method solves for t + Dt based on information at time t.1.3. In Section 2 the crystal plasticity formulation of Peirce et al. The analysis of the macroscale behaviour of polycrystalline aggregates forms the second category of analysis. [4.22. [1. The first is the investigation of the performance of single metallic crystals under deformation. The present study focuses on the former category: the implementation of crystal plasticity to study individual grain behaviour.g. Both user-defined subroutines are described in Section 3.8. developed by Huang [10] for implementation in ABAQUS/standard.39]). Its absence is a source of numerical difficulties in boundary value problems using the rate-independent constitutive formulation. 1. The surface traction vector is denoted by t.1 and 1. Unfortunately a crystal plasticity constitutive theory is not provided as standard in the commercially available FE software and. Dt. as presented by Asaro and Needleman [2]. The partial derivative on the righthand side of the equation is the Jacobian matrix of the governing equations and can be referred to as the global .23.g. (1. such that for the ith iteration:  À1 oGðutþDt Þ i duiþ1 ¼ utþDt À utþDt ¼ À GðutþDt Þ ð1:2Þ iþ1 i i ou where uitþDt is the vector of nodal displacements for the ith iteration at time t + Dt. the stresses are calculated based on a non-linear strain hardening response function. a set of non-linear equations is assembled: Z Z T GðuÞ ¼ B rðuÞ dV À N T t dS ¼ 0 ð1:1Þ v S where G is a set of non-linear equations in u.7. is integrated over a volume. Finally.10. Eq. V. A fully implicit procedure means that the state at t + Dt is determined based on information at time t + Dt. The rate-dependent crystal plasticity formulation presented by Peirce et al. The essential difference between these two types of formulations is the presence of the relationship between the rate of shear strain on each slip system and the shear stress. This formulation was developed for use with the FE solver ABAQUS/explicit. Several researchers have developed stress update algorithms that define single crystal behaviour for use with commercial finite element software such as ABAQUS and ANSYS [1. For the implicit analyses the UMAT. Implicit solution method The word ‘implicit’ in this paper refers to the method by which the state of a finite element model is updated from time t to t + Dt. The implicit and explicit solution procedures are outlined in Sections 1. Such problems necessitate large deformations of the FE mesh and display a highly non-linear mechanical response. conclusions are drawn in Section 5.17. such as that presented in Peirce et al. Harewood. The size scales of these analyses are at the granular microscale and each metallic grain is explicitly modelled. Several researchers have implemented rate-independent algorithms successfully to achieve meaningful results (e.31–34. [26] is presented.21. a number of authors have developed rate-dependent implicit algorithms for use with ABAQUS (e. N is the matrix of element shape functions and is integrated over a surface. it is generally necessary to develop a stress update algorithm and implement it in an external user-defined material module.8. Although the majority of algorithms developed have captured rate-dependent mechanical behaviour.g. The VUMAT is based on the Huang UMAT [10]. (1. It is expressed in terms of a stress update algorithm and is implemented as a user-defined material subroutine for both versions of the code. [26]. as such. Vectors and matrices are denoted as underlined. The impact of parallel processing on the comparison between the methods is also given in Section 4.17. The product of BT and the stress vector. randomly oriented crystals experience lattice distortion and rotation which leads to a polycrystalline texture or orientation pattern. there has also been significant effort in developing rate-independent crystal plasticity formulations. For these two reasons. t. There are a range of solution procedures used by implicit FE solvers. [5.2.

A quasi-static problem that is solved using the explicit method would have much smaller time increments than an equivalent problem solved using the implicit method. (1. Therefore each time increment is computationally inexpensive to solve. In order to solve for dui+1 the global stiffness matrix. Formulating and solving the Jacobian matrix is the most computationally expensive process. Complications can arise in an analysis that has a highly non-linear stress–strain response or where there is contact and sliding between two surfaces. Harewood. across u half time intervals. [16] recommend that the ratio of the duration of the load and the fundamental natural period of the model be greater than five. For a complex job it can be difficult to predict how long it will take to solve or even if convergence will occur.14].000 increments to solve. P. dui+1 has been determined and a better approximation of the solution has been made. it is not unusual for an analysis to take 100. I is the vector of internal element forces and M is the lumped mass matrix. to solve dynamic problems involving deformable bodies. A stability limit determines the size of the time increment: Dt 6 2 xmax ð1:7Þ where xmax is the maximum element eigenvalue. Eq.19]. tþDt uiþ1 .E. The first involves simply speeding up the applied deformation or loading rate and the second involves scaling the density of the material in the model. f2.F. K. K. During implicit analyses where the material gives a nonlinear stress–strain response many iterations are usually needed to solve for an increment. Accelerations and velocities at a particular point in time are assumed to be constant during a time increment and are used to solve for the next point in time. (1. This is so that one small element does not reduce the time increment for the whole model. €.8) and (1. and is primarily used.J. The modified Newton method converges quite well using a symmetric estimate of the Jacobian [9]. through Eq. u. It is often impractical to run a quasi-static analysis using its true time scale as the runtime would be very large. The Jacobian is only recalculated occasionally and in cases where the Jacobian is unsymmetric it is not necessary to calculate an exact value for it. The accuracy of the solution is dictated by the convergence criterion where the updated value for G must be less than a tolerance value. when the density is scaled by a factor. A number of methods can be used to artificially reduce the runtime of the simulation. This in turn is used as the current approximation to the solution for the subsequent iteration (i + 1). A conservative and practical method of implementing the above inequality is:  e L Dt ¼ min d ð1:8Þ c where Le is the characteristic element length and cd is the dilatational wave speed: sffiffiffiffiffiffiffiffiffiffiffiffiffiffi k þ 2l d ð1:9Þ c ¼ q ´ k and l are the Lame elastic constants and q is the material density.9). 1. Following iteration i. The modified Newton method is the most commonly used alternative and is suitable for non-linear problems.3) must be solved. iteration ensures that a relatively large time increment can be used while maintaining accuracy of solution [9. As the lumped mass matrix is diagonalised it is a trivial process to invert it. for the change in incremental displacements. (1. The term ‘explicit’ refers to the fact that the state of the analysis is advanced by assuming constant _ values for the velocities. unlike the global stiffness matrix in the implicit solution method. must be inverted. The accelerations are computed at the start of the increment by €ðiÞ ¼ M À1 Á ðF ðiÞ À I ðiÞ Þ u ð1:6Þ . This leads to progressively ð1:4Þ ðiÞ Dt ðiþ1Þ þ Dt ðiÞ € u 2 ð1:5Þ where u is the displacement and the superscripts refer to the time increment. dui+1. (1. ABAQUS/explicit uses a forward Euler integration scheme as follows [9]: _ uðiþ1Þ ¼ uðiÞ þ Dtðiþ1Þ uðiþ2Þ _ _ uðiþ2Þ ¼ uðiÀ2Þ þ 1 1 1 where F is the vector of externally applied forces. The latter method is preferable as it does not affect the strain rate dependent response of viscoplastic/rate-dependent materials. In order to maintain efficiency of the analyses it is important to ensure that the sizes of the elements are as regular as possible. Although the incremental solution is easy to obtain using the explicit method. Explicit solution method The explicit method was originally developed. McHugh / Computational Materials Science 39 (2007) 481–494 483 stiffness matrix. This is the criterion for quasistatic behaviour that is employed in this paper. ABAQUS/standard uses a form of the N–R iterative solution method to solve for the incremental set of equations. the runtime is reduced by a factor f.2. this is a computationally expensive operation. It has been shown that by keeping the ratio of kinetic energy to the total internal strain energy at <5% dynamic effects in the model are negligible [6. and the accelerations. According to Eqs. Although. To reduce the dynamic effects Kutt et al.2). Several variations on the N–R method exist to improve the solution time. It is important when performing a quasi-static simulation that the inertial forces do not affect the mechanical response and provide unrealistic dynamic results. for each iteration.2) is manipulated and inverted to produce a system of linear equations: KðutþDt Þduiþ1 ¼ ÀGðutþDt Þ i i ð1:3Þ Eq.

McHugh / Computational Materials Science 39 (2007) 481–494 smaller time steps being used and should the code encounter large non-linearities convergence may be impossible to achieve in practical terms. The flow of dislocations in a metallic crystal along slip systems is represented in a continuum framework. The rate-dependence is implemented in the formulation through a power-law that relates the _ resolved shear stress s(a) to the slipping rate cðaÞ on each slip system a. This has implications when increasing the size of the model and when running 3D simulations.484 F. 2. . [31] and McGarry et al. The solution time of the implicit solver is proportional to the square of the wavefront size in the global stiffness matrix. As there is no iteration involved in the explicit method. Harewood. [26] and Huang [10].35–37].J. viscoplastic single crystal theory as presented in Peirce et al. This is a reasonable approach as the elastic strains in the model are very small in comparison to the plastic strains. The elasticity is considered to be isotropic and linear in terms of finite deformation quantities and can be described using the Young’s modulus. Crystal plasticity theory is a physically based plasticity theory that represents the deformation of a metal at the microscale.29. and Poisson’s ratio.14. convergence problems are not an issue. as dictated by the characteristic element length and the number of elements in the model [9.15. E. is used. m. In the case of the explicit solver there is a linear relationship between the size of the model and the solution time. Theory The finite element analyses performed in this study incorporate elastic and plastic constitutive laws in the context of finite deformation kinematics.E. Plastic strain is assumed to be solely due to crystallographic dislocation flow. and employed in several works such as McHugh and Connolly [20]. [18]. P. Savage et al. The rate-dependent. Plasticity is described using rate-dependent crystal plasticity theory [26].

ðaÞ .

n .

s .

_ _ cðaÞ ¼ asgnðsðaÞ Þ.

ðaÞ .

ð2:1Þ .

g .

As n tends to infinity the material reaches the rate-independent limit. and g(a) is the slip system strain hardness. g(a). [26]: . respectively. Quantitatively. The slip system strain hardness. _ where a and n are a reference strain rate and rate sensitivity exponent. slip system strain hardening is specified by the following hardness function as defined by Peirce et al. is determined by integration of the following evolution equation _ gðaÞ ¼ N X b¼1 considered equal.

.

.

h0 c a .

.

.

ð2:3Þ gðca Þ ¼ g0 þ ðg1 À g0 Þ tanh .

g1 À g 0 .

From which one can determine the hardening moduli. through differentiation: .

.

.

h0 c a .

dgðca Þ .

haa ¼ hab ¼ hðca Þ ¼ ð2:4Þ ¼ h0 sech2 .

.

g À g .

written in Fortran. dc a 1 0 In the above expressions the material hardening parameters g0. This is implemented in the finite element code ABAQUS/standard. Development of explicit user material subroutine The crystal plasticity constitutive theory is not provided as standard in any of the commercially available finite element analysis software. the stress component must be updated during each iteration hab j_ ðbÞ j c ð2:2Þ where hab is the strain hardening modulus. N. 3. n = 20 is used for all of the analyses except where stated. For this material the slip systems are defined by the following Miller indices: h1 1 1i{1 1 0}. as coded in [10]. 316L stainless steel. The values used in this study are taken from the single crystal tensile test data for 316L stainless steel presented by Okamoto et al.1). _ a ¼ 0:001 s À1 g1 ¼ 330 MPa. h0 ¼ 225 MPa. [25]. A quantity of importance in the above equation is the accumulated slip. haa and hab (a 5 b) are the self and latent hardening moduli. ca. respectively. This is a measure of the total crystallographic plastic strain at a point and is defined as follows: N XZ t ca ¼ j_ ðaÞ jdt c ð2:5Þ a¼1 0 where t is the time and the summation is over all the slip systems at a point. has a face-centred-cubic (FCC) crystalline structure. These material constants can be derived from the strain hardening part of an experimental tensile stress–strain (r–e) curve for a material. by means of a UMAT. (1. Much of the coding involved in the two algorithms is the same but there are several key issues that must be addressed to maintain consistency of results between the two solvers. g1 and h0 are the initial hardness of a slip system. respectively. The material chosen. an implicit solver. and the summation ranges over the number of slip systems. Taylor isotropic hardening is assumed where the self and latent hardening moduli are . These subroutines. A rate sensitivity parameter. Recalling Eq. and as calibrated in [31] g0 ¼ 50 MPa. the maximum slip system hardness when og/oc = 0 and the value of og/oc when c = 0. implement the theory in the form of a stress update algorithm that is called at each integration point for every iteration during a finite element simulation [9]. It was necessary to develop a VUMAT for use with ABAQUS/explicit. In this work. It is therefore necessary to implement the theory in the form of a user-defined stress update algorithm.

However. an elastic stress–strain response must be defined that ensures a relatively small time increment. is calculated [9]. During this initial time increment calculation stage a material response is defined with the same elastic properties as are used to describe the elasticity in the body of the crystal plasticity subroutine. If the rate of increase is excessive then the iteration is aborted and a smaller time increment size is used. At the beginning of each increment the stress and state variable data are passed in. 3. The variation in the accumulated slip.F. Dei and Dt. the choice of elements available to the user is restricted to mainly first order. in the form of two-dimensional arrays. although the solution time will be longer.1. Harewood. This ensures that a relatively efficient time increment is employed.2. Dri. the explicit finite element calculation procedure is well suited to being split up and solved by a number of processors. 3. P. Particular attention is paid to the differences between it and the crystal plasticity UMAT [10].8) and (1.E. throughout each iteration is measured. If a smaller increment is required a stiffer elastic modulus may be used. 3. The ð3:1Þ During every iteration of an analysis the finite element solver provides the subroutine with quantities such as the strain and time increments.J. With this in mind the VUMAT is constructed with a vectorised interface. This does not affect the response of the material during the analysis. Consequently. Thus. When a simulation is performed using multiple processors the analysis data can be split up into blocks and solved independently. Each column in an array contains the information relating to an integration point of the material.3. It is not necessary to define any such matrix in the VUMAT interface. A schematic of the VUMAT layout is presented in the Appendix. Although this makes the writing of the subroutine more straightforward. ca. To determine the size of the initial time increment in ABAQUS/explicit a bogus set of tiny strain increments are passed in to the VUMAT at the start of the analysis. (1. Due to the fact that the crystal plasticity subroutine is computationally intensive. System equations The most important difference between the sets of equations used in the two solvers is the lack of presence of a global stiffness matrix in the explicit solver.4. when implementing the UMAT it was necessary to improve the control in order to improve time-stepping accuracy. The same procedure is not necessary using ABAQUS/explicit as the time increments are sufficiently small. 3. each of which is easily solved for. vectorisation is preserved in the writing of the subroutine in order that optimal processor parallelisation can be achieved. When writing a UMAT it is vital that the Jacobian matrix be accurately represented to get correct and efficient finite strain problem solutions. McHugh / Computational Materials Science 39 (2007) 481–494 485 and this operation is performed by the stress update is calculated thus: rðuitþDt Þ ¼ rðut þ Dui Þ ¼ rðut Þ þ Dri UMAT/VUMAT. Vectorised interface The explicit solution process involves a large number of increments. a conservative value for the stable time increment is calculated (Eqs. Size of time increment The initial time increment used in ABAQUS/standard is chosen by the user.9)). and the increment in stress. Subsequent increments are controlled by an automatic incrementation control. it is purely for the purpose of time increment calculation. This is found to be an efficient method of incrementation control and prevents premature termination of an analysis. From the stress response of the material. In this section the development of the crystal plasticity VUMAT for use with ABAQUS/explicit is described. The finite element solver requires that the material be elastic for this initial check. Time integration scheme The forward gradient time integration scheme that forms part of the stress update algorithm in [10] involves the solution of the following non-linear equation for the incremental slip system shear strains using the Newton– Raphson method: Dc ðaÞ .

 .

.

.

sa þ Dsa .

n .

.

.

.

Dt _ _ ¼ ð1 À hÞDtc jt þ hasgnðsa Þ .

ga þ Dga .

.

in a simple Euler fashion. (3. This effect is captured by the vectors that define the slip directions.5. as the deformation continues. the crystal lattice undergoes rotation and distortion. This is a non-linear implicit equation as the increments of resolved shear stress. as the product of the rate quantity and the time increment.tþDt ðaÞ ð3:2Þ where h ranges from 0 to 1. Dga. and current strength. Material rotation During elastic deformation of a crystal. ÃðaÞ ÃðaÞ These vectors have components si and mi in the reference Cartesian coordinate system. s*(a). The explicit solver does not require the use of iteration. and the normals to the slip planes.2) such that an incremental quantity is calculated. Time rates of change are assumed to be constant throughout each time increment and a value of h = 0 is used in Eq. are functions of Dc(a). m*(a). (3.2) in this way ensures that the convergence rate during the analysis is high and allows for a relatively large time increment to achieve convergence. Solving Eq. Dsa. for example: _ DcðaÞ ¼ cðaÞ Dt 3. The incremental value of s*(a) is calculated thus: ð3:3Þ .

is the amount by which the stress and strain arrays have been rotated between the where vij ¼ Dglobal lkl þ xik rjk þ xjk rik ijkl ðaÞ ðaÞ ðaÞ ðaÞ ð3:18Þ Dglobal is the 4th order elastic constitutive tensor in the ijkl global coordinate system and Dedil is the increment of dilatational strain. Dm*(a). (3. respectively. In the case of the VUMAT the material is taken to lie on a corotational coordinate system.486 F. McHugh / Computational Materials Science 39 (2007) 481–494 ( ÃðaÞ DS i ¼ Deij À X b ðbÞ lij DcðbÞ þ xij Dt À X b ) ðbÞ #ij DcðbÞ Sj ÃðaÞ end of the previous increment and the start of the current one. However. (3. i. An important feature of crystal plasticity theory is that both the lattice stretch and rotation influence the amount of plasticity: Lp ¼ N X a¼1 where I is the identity matrix and Dx is the anti-symmetric part of the incremental velocity gradient. This is not physically realistic. i. The value passed in at the start of each increment is the Cauchy stress in the model coordinate system. the incremental form of W (Eq. the coordinate system rotates with the material. The Hughes–Winget algorithm is also used but takes a slightly different form dR ¼ ðI À 1DXÞ 2 _ DX ¼ DRRT À1 _ cðaÞ sÃðaÞ mÃðaÞ ð3:6Þ where Lp is plastic velocity gradient in the current state and the summation ranges over all the slip systems. a. during each time increment of the VUMAT. as: rJ Á ðI þ 1DXÞ 2 ð3:15Þ where DX is found from ð3:16Þ _ r ¼rÀW ÁrþrÁW ð3:7Þ and rG _ r ¼rÀXÁrþrÁX ð3:8Þ _ where r is the time derivative of stress. It is treated thus: rtþDt ¼ dR Á rt Á dRT þ dr ð3:12Þ P ðbÞ ðbÞ P ðbÞ ðbÞ where and are the incremental b lij Dc b #ij Dc plastic strain and plastic lattice spin respectively. in the crystal. a sinusoidal response is exhibited by the shear stress beyond the yield point. It is ‘rotated’. employing the Jaumann stress rate.   d Du Dx ¼ asym ð3:14Þ dxtþDt=2 This value is used in the calculations of s*(a) (Eq. The rotation used in ABAQUS/explicit is the Green–Naghdi spin rate. dR.11]. the increment of stress is calculated thus: X ðaÞ Drij ¼ Dglobal Dekl À ½vij Š Á DcðaÞ À rij Á Dedil ð3:17Þ ijkl a In the stress update algorithms these quantities must be calculated incrementally. The increment of total crystal rotation is denoted by xij Dt. Ultimately. is calculated similarly to Eq. When the Green–Naghdi stress rate is employed the shear stress is shown to monotonically increase with the shear strain. and is calculated by xij ¼ asymðS i ðaÞ ÃðaÞ ð3:4Þ where rt+Dt is the current Cauchy stress and dr is the stress increment that has been calculated in the previous increment.9)). F ¼RÁU and _ X ¼ R Á RT ð3:11Þ ð3:10Þ The rotations used by each code are different. In ABAQUS/standard the material is treated as being based in a fixed global coordinate system. these differences are only evident when kinematic hardening is employed.13). both methods yield the same results. it is assumed that all material rotations are rigid body. consequently. incrementally. W is a spin rate derived from the velocity gradient   ov W ¼ asym ð3:9Þ ox and X is found from the right-hand polar decomposition of the total deformation gradient. The dR variable is calculated using the Hughes–Winget algorithm [9] dR ¼ ðI À 1DxÞ 2 À1 mj Þ ÃðaÞ ð3:5Þ Á ðI þ 1DxÞ 2 ð3:13Þ where asym(Aij) denotes the asymmetric part of a tensor Aij. (3. Hence for each increment the problem can be viewed as a small strain problem. rotations are dealt with. The quantities in the brackets equal the sum of the elastic strain and the elastic spin increments. The stress rates are defined. This array. a. where xij is the sum of the rotation on each slip system. . Harewood. F.4).e. whereas ABAQUS/explicit employs the Green– Naghdi stress rate [9.4)) and m*(a) and is calculated from the variable dR according to Eq. at the end of each increment. As each time increment is so small.J. as shown. Johnson and Bamann [11] showed that when a kinematic hardening model is used. The most important issue that the programmer must be aware of is in regard to the way in which stress rates and. (3. P.E. Incremental rotations are passed in to the UMAT at the start of each increment. In the case of FE simulations using solid continuum elements and a userdefined material ABAQUS/standard employs the Jaumann stress rate. The incremental value of the slip normal. As the crystal plasticity subroutine does not incorporate kinematic hardening.e.

P. the material is rotated (Fig. 3. . Harewood.E. All computational simulations were performed using an SGI 3800. All components are passed into the VUMAT unrotated and the necessary rotations are performed following the stress update. The material modelled in this study. compare well.1. For a practical time increment to be maintained it is necessary to apply displacements that follow an amplitude wave. Orientation mismatch among the grains causes stress localisations and the coalescence of plastic strain due to favourable grain orientations determines the site of eventual failure. In the case of the UMAT the components of stress calculated are directly transmitted to the odb. 1). directly from the UMAT. (3. the system of equations used to solve for each time increment in the explicit code assumes a constant acceleration and velocity across time steps. ABAQUS/standard and ABAQUS/explicit. 3). respectively. The components of the stress are monitored in the ABAQUS output database (odb) and the same components are also written directly from the material subroutines. Therefore when developing the crystal plasticity VUMAT it was assumed that there is zero incremental rotation of the material and the tensor dR (Eq. Fig. rotation of the material is not ‘seen’ by the VUMAT and there is no change in the orientation of any tensors. [38] found that the Hughes–Winget algorithm is not absolutely objective. c. 2. A 25 lm thick wire. high performance computer. and directly from the VUMAT. 1. Comparative analyses A range of 2D and 3D boundary value problems incorporating crystal plasticity are analysed using the implicit and explicit finite element solvers.2. 4. 2). A smooth step time–displacement relationship is used to ensure that the nodal accelerations and velocities remain continuous as the model is being strained.13)) is the identity matrix. on one processor except in the cases where explicitly stated as being multiple processor. 316L stainless steel.F. with the granular microstructure explicitly represented. A simultaneous rotation and simple shearing of material was performed and a nonobjective stress response was generated. when the values of Dt are small the performance of the algorithm is satisfactory. Model of 316L stainless steel wire with a thickness of 25 lm. To ensure a quasi-static analysis in the case of the explicit method the kinetic energy must be negligible (<5%) compared to the internal energy [6]. Two components of stress are plotted in Fig. The analyses were performed using ABAQUS version 6. Plot of two components of stress during tension and rotation of the material. while maintaining the axial tension. 2D analyses The 2D geometry used in this study is based on that presented in Savage et al. To investigate the way that material rotation is dealt with in both user material subroutines a simple analysis is run. 500 MHz processor. The mechanical response is used as a means of comparing the performance of both user material subroutines. However.3. The calculated stress components in the VUMAT and UMAT differ but the odb Fig. 4. In a two-step simulation a square of material is tensed uniaxially and in the second step. has a face-centred-cubic (FCC) crystal structure. As shown in Section 1. This is not the case with the VUMAT. [31]. The granular microstructure is idealised as a series of hexagons (highlighted). As the model has the ability to detect localisations in the material it is also desirable that the contour profiles of the accumulated shear strain. There are three outputs for each component: from the ABAQUS odb. 2. The analysis is carried out for the implicit and explicit solvers. is constructed. McHugh / Computational Materials Science 39 (2007) 481–494 487 results are identical (Fig. The orientations of the FCC crystal axes are randomly generated and assigned to each grain. Each grain is idealised as a hexagon of area 92 lm2 (Fig. Fig. As the formulation is based in a corotational coordinate system. Schematic of the analysis to investigate the rotation of the material.J. It is interesting to note that Weber et al.

1. Comparison of macroscopic mechanical performance for 2D tension analyses.74eÀ4/3. 5). The reng–eeng response of the two models shows good agreement with the failure point particularly well compared (Fig. 5.488 F.875 Size of time increment. The wire is tensed beyond the failure strain.86eÀ5/3. Harewood. The strain is defined as the ratio of the increase in length to the original length.1. The shorter implicit solution time can be explained by the fact that the size of the incremental global stiffness matrix is relatively small due to the size of the model.2eÀ2 1. P. explicit/ standard 2. Rigid body motion is prevented by constraining the left-hand bottom corner of the model in all degrees of freedom. McHugh / Computational Materials Science 39 (2007) 481–494 The model is meshed with first order reduced integration plane strain quadrilateral elements (CPE4R). 56 11 53 30 50 35 40a 35a Ratio.81eÀ5 Tension UMAT Tension VUMAT Bending UMAT Bending VUMAT Contact 1 UMAT Contact 1 VUMAT Contact 2 UMAT Contact 2 VUMAT a The solution time at equivalent points in the two analyses.34 2.1. 4.J. in the 25 lm wire under tension solved using (a) the implicit solver and (b) the explicit solver. 1.E. about the z-axis (normal to the page). which is taken as the strain at the point of ultimate tensile stress (UTS).57eÀ5/3. . 0. is applied to this node. 1.86eÀ4/0.0eÀ3 4.85eÀ4/6. rotation. 2. 4. As the solution time in implicit analyses is proportional to the square of the wavefront of the global stiffness matrix in the model.8eÀ5 5. this simulation is computationally easy to solve. The degrees of freedom of the nodes along the right-hand edge are tied to a reference node and a Fig.36eÀ5 1. 4. Bending The left-hand boundary of the model is constrained in all degrees of freedom. (l1 À l0)/l0. F/A0.41 0. Table 1 Computation times for 2D analyses using implicit (UMAT) and explicit (VUMAT) solvers Analysis Runtime (h. min/max 1.37eÀ5/6. Tension The left-hand edge of the model is constrained in the horizontal direction and a horizontal displacement is applied to the right-hand edge. 0.25eÀ5/1.2eÀ5 9. c. 2. A bending moment is produced that is constant along the length of the wire. The average curvature along the length of the wire is used as a deformation Fig. 4).01 1. Accumulated shear strain. This produces engineering stress–engineering strain (reng–eeng) curves and is a convenient method for presenting tensile data. and the stress is the ratio of force applied to the wire to the original cross-sectional area of the wire.86eÀ6/1. The distribution of plastic shear strain during necking is also very similar for the two analyses (Fig. The solution time of the implicit method is 56 min as compared to 2 h 11 min for the explicit method (Table 1). 4.2.39 1. min) 2D 2D 2D 2D 2D 2D 2D 2D 0.8eÀ2 2.

7). measure.29. This ensures contact and compression of the wire.1. Fig.15. The presence of contact does not affect the solution process of the explicit code as strongly as the implicit code. In the explicit case when the cylinder comes into contact with the wire there is a vibration that dissipates quickly and subsequently both curves follow the same path. Comparison of macroscopic mechanical performance for 2D bending analyses. The ratio of solution times is similar to the 2D tension analyses (Table 1). Two types of analyses involving contact are performed. McHugh / Computational Materials Science 39 (2007) 481–494 489 Fig. 9. When the implicit iterative solver encounters a highly non-linear response very small time increments must be employed to Fig. Smaller time increments are required to achieve convergence and computational expense is further increased by the formation and inversion of the stiffness matrix. 7. 25 lm wire is deformed by a rigid cylinder. 8). A rigid semi-circular cylinder is brought into contact with the wire at the midpoint while the left. analogous to eeng used in the tension analyses. The left. A master–slave contact algorithm is employed for both analyses. The basis for this analysis is purely to investigate the ability of the implicit and explicit codes to solve a more numerically complicated analysis. The same contact algorithm as in the previous analysis is implemented.F. Contact The introduction of contact between surfaces increases the computational cost for the implicit solver. Due to the nature of the explicit FE solver and the small time increments involved. It is caused by the mass scaling factor employed to reduce the solution time of the analysis. The macroscopic comparison of bending moment–curvature curves for the two FE analyses show the same performance (Fig.E. It is interesting to note the force–displacement response of the rigid body in both analyses (Fig. 4. Solution times are much closer for this analysis than for the previous two. A displacement of 7.3) is modelled as compressing a 25 lm2 of the stainless steel wire. P. The first analysis simulates a three-point bending of the wire and models contact between a rigid body and the stainless steel. Frictionless contact is assumed between the rigid surface and the wire.37]. . Harewood. The solution times are 1 h 50 min and 2 h 35 min for implicit and explicit respectively. while the top edge of the stiff block is held. 6). m = 0. The implicit solver is unable to complete the simulation. Model of contact simulation involving two deformable materials.3. Fig.J. 2D contact analysis. The geometry of the model is shown in Fig.01 mm in the vertical direction. 8. Comparison of the force–displacement behaviour of the rigid cylinder for 2D contact analyses. The bottom edge of the stainless steel is displaced by 0. A block of material (E = 10 GPa. The second contact analysis models the interaction between two deformable materials. simple algorithms may be implemented to negotiate contact conditions with a minimal loss of computational efficiency [9. 9. This is a transient effect and does not affect the final state of the model.27 · 10À3 mm is achieved before numerical difficulties prevent further analysis.and right-hand edges provide the reaction forces and are only free to rotate about the z-axis (Fig. 6.and right-hand edges are free to rotate.

4. explicit/ standard 5.47eÀ6 solve the equilibrium equations. It is thus evident that the explicit solver is more suited to this analysis in terms of solution time and ability to complete the analysis. The bandwidth size in the implicit analyses remains relatively small. between two deformable materials.88eÀ4/3. This can be expected for a simple deformation case. Three types of analyses are carried out. 18 42. Values Fig. 32 62. The time taken by the explicit solver to solve to the same point is 35 min while the total solution time is 40 min. The left-hand end of the wire is constrained in all degrees of freedom. The implicit code has a shorter solution time than the explicit code. Prior to the premature termination of the implicit analysis the force–displacement responses and the contour plots of stress compare very well between both models. 05 1.e.26]. 10). tension. It appears that the implicit solver is the quicker solver for all three types of 3D model loading but it is important to comment that in the case of the contact analysis the explicit solver solves for the initial interaction between the surfaces more quickly.06eÀ7/5.78 Size of time increment. contact. However in this case. with the grains being represented as cubes. a more three-dimensional stress state has on the solution times.E. One grain is highlighted. is assigned to the material and the 2D tension case is again simulated.J.42eÀ3 2. the solver attempts increasingly small time increments without achieving equilibrium. there are 3 · 3 grains in the cross-section and nine grains along the length.06eÀ5/5. 03 151. Therefore.04 3. Severe discontinuities at the surfaces in contact are the cause of termination of the analysis. Material strain-rate sensitivity The material in each of the previous analyses uses a relatively rate-dependent value of n = 20 (Eq. is computationally more difficult to solve as higher strain gradients must be resolved. time increments in the order of 1. 3D crystal plasticity model with a cubic crystalline structure.3. 3D analyses The model used in the 3D analyses is geometrically simpler in comparison to the 2D analyses.01eÀ5 2. The 3D analyses are carried out in order to investigate what effect. A more rate-independent parameter. . By increasing the value of n the material becomes more rateindependent. The solution time for the implicit simulation at the point of termination is approximately 40 min. The ratio of explicit solution time to implicit solution time is somewhat larger for the 3D displacement driven analyses compared with the 2D analyses (Table 2).e. a random 3D crystallographic orientation is assigned to each grain. Harewood. This shows that in an analysis where the contact conditions are more complex. The minimum time increment for the analysis in Table 1 is given as 5. 4. Each grain is meshed with first order reduced integration brick elements (C3D8R) (Fig. It is known that a material with an increased rate sensitivity delays the development of shear bands [24. 30 138. McHugh / Computational Materials Science 39 (2007) 481–494 Table 2 Computation times for 3D analyses using implicit (UMAT) and explicit (VUMAT) solvers Analysis Runtime (h. (2. while the combination of the short explicit time increments and the size of the model significantly increase solution times. t = 0.4 the solution time is 18 h 12 min for the implicit solver while it is 14 h 51 min for the explicit solver at the same point in the loading history. if any.1. The wire has a 25 lm2 section with a length of 75 lm. prior to termination of the job. i. min/max 4. nearly rate-independent.2. The two former loading conditions are implemented in the same way as the 2D analyses. n. However. Torsion and bending A combined loading of rotation around the x-axis (longitudinal axis of wire) and rotation around the z-axis is applied to the right-hand end of the wire. At time. P.0eÀ8 are attempted without success. Similarly to the 2D models. The explicit solver does not encounter such problems and this analysis is completed. min) 3D 3D 3D 3D 3D 3D 27.74eÀ4.37eÀ4/1.21eÀ2 5.46 Ratio. The contact that follows is not as computationally difficult to solve. Tension UMAT Tension VUMAT Torsion + bending UMAT Torsion + bending VUMAT Contact UMAT Contact VUMAT 4. 43 40.490 F. or are constantly changing. in the final time increment. i.01eÀ5 1. the implicit solver increases the size of the time increments after the initial contact.2. and a combination of torsion and bending.24eÀ2 1. 10.12eÀ6/8.1)). The increase in model size from 2D to 3D has a greater effect on the explicit solution times. the explicit solver would prove to be the better option. An analysis employing a material with low rate sensitivity.52eÀ4/1.

The simulations are solved using 2 and 4 processors on the SGI 3800 multiple processor computer. In the 2D analyses a very high speedup efficiency is achieved when the explicit analysis is run across two processors. 1.89eÀ3/0. In order to investigate whether a better speedup can be achieved in a large model the 3D tension case is run across two processors.0eÀ3 1. 56 24 42 11 22 23 Size of time increment. 35 Efficiency (%) – À13. In the simpler analyses. Given the large size of the model. where deformation is directly applied to the material. Either solver is shown to be more efficient when solving certain types of simulations. There is no speedup with the implicit solver when using multiple processors for this simple analysis. Processor parallelisation As stated in Section 3. 57 1.05eÀ5/2. 5. McHugh / Computational Materials Science 39 (2007) 481–494 Table 3 Computation times for the 2D tension analysis using different values for the rate sensitivity exponent Tension analysis UMAT UMAT UMAT VUMAT VUMAT VUMAT 491 Rate sensitivity exponent. The speedup over using fewer processors is not simply a product of the increase in number of processors.22eÀ5/6. 2. Harewood.01 7. 2. Each domain requires a significant amount of processor capability to solve the analysis. P.2 À20. It is noteworthy. The efficiency is not as high when four processors are used.36eÀ5 1.06eÀ5/1.F.0 – 75.2 – 92. The efficiency values for each of the explicit analyses are shown to be quite good (Table 4). such that two domains may be solved by one processor.E. Conclusions A crystal plasticity material subroutine has been developed by the authors for use with the explicit finite element solver ABAQUS/explicit.7 . the implicit FE solver is shown to solve more quickly. 02 27.36eÀ5 1. This ensures that a high level of efficiency can be achieved when multiple processors are used. that the bending where t is the solution time and x is the number of processors used.5 – 89. min) 0. When four processors are used to solve the 2D tension analysis the solution time is 44 min.37eÀ5/6.4. Although this solution time compares favourably to the 3D explicit analyses it is worth noting the high efficiency in the explicit case (Table 4). When using the domain parallelisation setting a larger model can be split amongst a large number of processors.35 for the simple 2D analyses. 56 0. 11 1. In order to characterise the efficiency of using multiple processors the following formula was developed: pffiffiffiffiffiffi gprocessor % ¼ jCj  sgnðCÞ Â 100 ð4:1Þ with C¼     t1 1 1 À Ä 1À v tx Á v x ð4:2Þ two processors indicates a solution time saving of 50%. the solver in ABAQUS/explicit is similarly constructed. The ratio of explicit runtime to implicit runtime is approximately 2. whereas. The resulting runtimes show that as the material becomes more rate insensitive the implicit solver has trouble converging to a final solution (Table 3).36eÀ5 of n = 50 and n = 100 are chosen. This can be explained by the extra computation time required to assemble the system equations from a number of processors. There is a type of model size dependence associated with the explicit speedup factors. min/max 1. 31 2. 43 74.5%. n 20 50 100 20 50 100 Runtime (h. further increase of the number of processors would continue to yield a high efficiency and would likely result in a shorter solution time than the implicit analysis. 44 138. A negative efficiency indicates that a longer solution time is required when using multiple processors than when using one processor. when comparing the tension analyses to the bending analyses in Table 1. For example. There is actually a loss in solution time as indicated by the negative processor efficiency. The explicit solver is affected to a much smaller degree. This gives an efficiency of 75. The results from a variety of 2D and 3D loading conditions are shown to be the same as the original UMAT.2 the VUMAT is constructed in a vectorised format.24eÀ5/6.1 81. 30 17. The inclusion of time increment sizes in Tables 1 and 2 reveals the influence of different loading conditions on similar models. The 2D tension case is solved across multiple processors using both the implicit and explicit solvers. min) 0. 4. 2. 13 0. Table 3 shows that there is a significant reduction in the size of the time increments using the implicit solver when the rate sensitivity exponent is increased.3eÀ3 5. The solution time is 17 h 31 min using the implicit solver. an efficiency of 100% when using Table 4 Computation times and parallelisation efficiency for analyses solved using multiple processors Tension analysis UMAT UMAT UMAT UMAT UMAT VUMAT VUMAT VUMAT VUMAT VUMAT # Processors 2D 2D 2D 3D 3D 2D 2D 2D 3D 3D 1 2 4 1 2 1 2 4 1 2 Runtime (h. The results of these analyses are presented in Table 4. If a large number of processors is used to solve a relatively small model the computational power required of each processor may be quite low.J. The ratio for analyses in 3D is approximately double that value. there is little change in the size of the explicit time increments. 1. This compares favourably to the quickest solution time of 56 min using the implicit solver.

Appendix .492 F. Within the constraints of ABAQUS. the number of processors assigned to solve an analysis. u0 . Increasingly non-linear problems require increasingly small time increments to maintain solution accuracy.J. Dt. Galway. The simulations in this work were performed on the SGI 3800 high performance computer at NUI. few options are provided for improving the process. Given the ongoing technological advances. the former option would prove to be the more favourable when the user has a multiple processor computer at his/her disposal. the introduction of contact has little effect on the size of the explicit time increments but significantly reduces the size of the implicit increments. In the contact analyses that include a rigid body the runtimes using the implicit code are shorter than the explicit code. As regards the implicit solution iteration process. The optimal number of processors should be determined for each analysis so that a high parallelisation efficiency can be maintained. with a minimal increase in time. It is interesting to note the increase in solution times when a more rate-independent material is used in the 2D tension analyses. ABAQUS chooses an initial guess. The opposite is true of the contact analyses. The small time increments used in the explicit solver ensure that the highly non-linear material behaviour is dealt with. Therefore it is important to recognise the link between the speedup efficiency. When one considers the high multiple processor efficiency that is achieved by the explicit solver compared to the implicit solver for every situation considered in this study. P. Engineering and Technology: Funded by the National Development Plan. Harewood.E. This is not the case with the implicit solver where smaller time increments must be employed to achieve convergence. A similar trend is clear in the 3D analyses from Table 2. Acknowledgements The authors wish to acknowledge funding from Embark. For non-linear problems this should yield a good initial guess for small increments. In the case of a linear elastic material this would provide the correct solution directly. Irish Research Council for Science. for tþDt each increment. multiple processor computers are becoming more commonly used. and the size of the model. assuming an incrementally linear response for the material. McHugh / Computational Materials Science 39 (2007) 481–494 loading has a far greater effect on the explicit analyses than the implicit analyses. particularly in cases of large element deformation. This disguises the fact that the explicit code actually solves the contact condition more quickly. in the context of the scope of this paper. The second 2D contact analysis involving more complex contact conditions and greater element deformation provides a clearer indication of the benefits of the explicit solver. In the problems of interest here the non-linearities due to contact and material response are of such a severity as to require time step sizes far smaller than are practically usable to generate solutions with the implicit method. based on the tangent stiffness calculated at the end of the previous increment ðKðutfinal ÞÞ. The explicit solver is better suited to deal with complex contact and sliding conditions.

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