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# 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

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

Â 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 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 Â 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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