Polycrystalline Material Deformation Modelling by

Crystal Plasticity Fast Fourier Transformation

Approach
Master Thesis
by
Puviyarrasan Manickam
for obtaining the academic degree
Master of Science in Computational Engineering
RUHR UNIVERSITT BOCHUM
Prof. Dr. Alexander Hartmaier
Dr. Anxin Ma
Micromechanical and Macroscopic Modelling
Interdisciplinary Centre for Advanced Materials Simulation (ICAMS)
Bochum, in December 2010
Abstract
Modelling the deformation behaviour for polycrystalline materials requires realistic predictions of
local stress, strain, strain gradients with reliable constituitive models. The Finite Element Method
at small scale as well as multiscale homogenization models have been used in the past to model
the local behaviour of complex microstructures. Complexity of FEM increases when the local di-
rectional properties in polycrystals with anisotropic constituent grains. However, the difculties
related to meshing and the large number of degrees of freedom required by such FEM calculations
limit the complexity and size of the microstructures that can be investigated by these methods. The
aforementioned limitations of small scale FEM can be overcome with a recently developed algo-
rithm using the Fast Fourier Transforms. In this thesis, the FFT algorithm is used to investigate
the effect of grain size and the lamella thickness on the marcoscopic and local behaviour of the
polycrystal. The strength of the material increases as the size of the nanoscale geometry decreases.
Initially, a geometric model of the polycrystal RVE is generated. Voronoi tessellation is used to
achieve a realistic model of a polycrystal. Techniques used to generate a realistic model is elabo-
rated. The individual crystals are lamellated and twin orientations are dened. These polycrystal
models are used to simulate the the effect of nano-scale geometries on the macroscopic behaviour
of the polycrystal. The effect of grain size and the lamella thickness on the strength of the polycrys-
tal is studied using the models generated. The results are used to show the Hall-Petch relationship.
Finally, techniques used to visualize the results of the simulations by producing an output database
le with the help of python scripts are described. This output database le is visualized in Abaqus
viewer.
Keywords: fast fourier transformation, polycrystal, crystal plasticity, size effect, CPFFT.
ii
Acknowledgements
The research presented in this thesis was carried out at the Department of Micromechanical and
Macroscopic Modelling at Interdisciplinary Centre for Advanced Materials Simulation (ICAMS),
Germany, under the supervision of Prof. Dr. Alexander Hartmaier. I wish to express my deep-
est gratitude to him for his unbounded personal generosity and encouragement he has given me
throughout my work.
Sincere thanks are directed to my advisor Dr. Anxin Ma for his invaluable help and close super-
vision. I feel really lucky to have such a nice advisor, who is so patient to help me and support me
with brief but continuous discussions. Undoubtedly, without his constant expert advice this work
would not be what it is.
Special thanks to Dr. Ricardo A. Lebensohn, Researcher, Materials Science and Technology
Division, Los Alamos National Laboratory for spending some invaluable time with me, explaining
his FFT algorithm.
Special thanks to Mr. Benjamin Schmaling, my colleague at the Interdisciplinary Centre for
Advanced Materials Simulation for his invaluable help in many aspects during my work.
Finally, I owe my deepest thanks to my mom and dad who, living at the distance of a continent,
supported me throughout my whole Master study.
iv
Contents
Abstract ii
Contents v
1 Introduction 2
1.1 Motivation . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2
1.2 Outline of the Thesis . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 3
1.3 Features of the work . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4
2 Theoretical Background 6
2.1 Crystal Plasticity . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6
2.2 Crystal Structure . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 7
2.2.1 Twinning . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 7
2.2.2 Mechanical Slip . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 10
2.3 Discretization . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 12
2.4 Kinematics . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 13
2.5 Flow rule . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 14
2.6 Hardening rule . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 15
2.7 FFT solution . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 15
2.7.1 Energy minimization . . . . . . . . . . . . . . . . . . . . . . . . . . . 15
3 Application of FFT algorithm 18
3.1 Models - Polycrystal RVE . . . . . . . . . . . . . . . . . . . . . . . . . . . . 18
3.1.1 Grain size control . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 20
3.1.2 Periodicity . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 21
3.2 Lamella . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 22
3.3 Discretization and Loading conditions . . . . . . . . . . . . . . . . . . . . . . 23
3.4 Behaviour of the Polycrystal without considering orowan strengthening . . . . 24
3.5 Inuence of grain size and lamella thickness . . . . . . . . . . . . . . . . . . . 26
3.5.1 Inuence of grain size . . . . . . . . . . . . . . . . . . . . . . . . . . 27
3.5.2 Inuence of lamella thickness . . . . . . . . . . . . . . . . . . . . . . 28
v
vi CONTENTS
3.6 Hall-Petch Relationship . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 30
3.7 Unique behaviour . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 31
4 Visualization 36
4.1 Abaqus Scripting Interface . . . . . . . . . . . . . . . . . . . . . . . . . . . . 36
4.2 Polycrystal RVE - Grains . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 36
4.2.1 Voronoi Tessellation . . . . . . . . . . . . . . . . . . . . . . . . . . . 37
4.3 Lamella . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 38
4.4 Stress and Strain elds . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 40
4.5 Displacement eld . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 40
5 Conclusions and future developments 42
5.1 Conclusions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 42
5.2 Future developments . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 43
Bibliography II
List of Figures V
Chapter 1
Introduction
1.1 Motivation
Crystalline materials suffering complicated loading history are often mechanically anisotropic. This
means that the instantaneous and time-dependent deformation of crystalline aggregates depends on
the direction of the mechanical loading and imposed geometrical constraints. Anisotropy arises
from the anisotropy of the elastic tensor, preferred crystal orientation, well dened slip systems,
twin systems and phase transformation relations. Modelling the deformation behaviour with cav-
itations, formation, micro-crack nucleation, grain subdivision, re-crystallization and phase trans-
formation for polycrystalline materials requires realistic predictions of local stress, strain, strain
gradients and lattice stored energy with reliable constituitive models.
Polycrystals often excibit elastic/plastic anisotropy that can be attributed to the behaviour of
the constituent single crystals. Although, there is a macroscopic stress and strain associated with
the polycrystalline aggregate, the local stress and strains vary not only from crystal to crystal, but
also from point to point within the crystals. Modelling the micromechanical behavoiur of those
materials with emphasis on evolving texture and microstructure, is an active eld of research in
computational material science. Optimization of material properties, development of new materials
depend largely on the ability to control and manipulate the evolving anisotropy and exploit different
deformation mechanism such as slip, twinning, recrystallization and phase transformation. Recent
advances in material modelling and simulaiton that link microstructures with macroscopic proper-
ties have been quite helpful in this regard.
The existing simulation techniques for the prediction of micromechanical behaviour of poly-
crystals can be broadly classied into two categories- mean-eld and full-eld simulations. The
mean-eld simulations typically employ homogenization schemes such as ?, ? and self consitent
models ? to study the material behaviour. Although these models are easy to implement, the pre-
diction capability of this kind of model is limited.
2
1.2. OUTLINE OF THE THESIS 3
Increased computing power in recent years has made full-eld approach a reality. This method
can provide a more accurate description of the micromecahnical elds that develop in the polycrys-
tal. The realistic description of the micromechanical stress and strain elds helps understand the
deformation behaviour of the complex and low symmetry polycrystalline material. Crystal Plastic-
ity FEM with intra-crystalline resoution has been extensively used for this purpose, with voronoi
tessellated microstructures (?). However, the difculties in meshing, coupled with large number of
degrees of freedom required by such calculations, limits the complexity of the problem investigated
to representative volume element (RVE) simulations with a few hundred grains.
Recently, a full-eld method based on fast Fourier transforms has been proposed as an alter-
native approach to study polycrystal material deformation. Originally, this method was developed
as a fast algorithm to compute the elastic and inelastic, effective and local responses of compos-
ites (?), the FFT algorithm has recently been adapted for polycrystals (?) and successfully used
for the prediction of micromechanical behaviour of copper (?). As a mesh free method, the FFT
algorithm circumvents the problems that arise due to meshing in FEM simulations. In this thesis,
the FFT algorithm is used to study the behaviour of polycrystalline materials with nano-twinned
sub-regions. For nanostructured materials, dislocation multiplication is severely conned by the
nanometre-scale geometries. This means that the motion of dislocation is inuenced by the size of
the grains in the polycrystal. So, this thesis focuses on the effect of these nanoscale-geometries on
the strength of the material. The grain size and the thickness of the lamella are the geometries that
are investigated in this thesis.
1.2 Outline of the Thesis
The core of this thesis revolves around two aspects. The rst aspect deals with creating a model
that represents the whole material. For this purpose, the voronoi tessellation is used to produce a
geometric model of the polycrystal. Nano-twinned sub-regions called the lamella are accomodated
within the model. The second aspect studies the macroscopic and local behviour of polycrystalline
materials with nano-twinned sub-regions. The effect of the grain size and lamella thickness on the
stress strain curve is systematically sudied.
The present work is organized as follows: Chapter 2 briey surveys some of the theoretical
background concerning crystal plasticity, including the deformation mechanisms like twinning and
slip. The kinematics of elasto-viscoplastic deformation of the ow rule and the hardening rule is
briey described. It also discusses about the numerical approach used to solve the problem using
energy minimization.
The CP-FFT approach has been applied to polycrystal models with different grain sizes in the
Chapter 3. In this chapter, the models used for the simulation are discussed in detail. The grain size
control and the periodicity of the RVE on modelling it is elaborated. The procedure of lamella gen-
4 CHAPTER 1. INTRODUCTION
eration with twin orientations and discretization of model with fourier points where the solution of
the FFT problem is obtained are explained in detail. The hardening due to the orowan mechanism
is included in the models and the macroscopic and local behaviour of the material is studied for
changing grain sizes and lamella thickness. The Hall-Petch relationship between the yield stress
and the grain size is drawn and discussed for the models discussed in this chapter.
The results of the simulations are visualized using Abaqus viewer by writing python scripts
which generate an output database le for Abaqus. The techniques used to visualize the grains,
lamella, stress eld, strain eld and the displacements are detailled in the ??.
Finally, in Chapter 5, the thesis closes with summary, conclusions and recommendations for
future development.
1.3 Features of the work
The features of this work are:
Voronoi Polycrystal with lamellar sub-regions.
Implementation of twin oreintation for the nano-twinned structures.
Study of the effect of grain size and lamella thickness.
Python scripting to visualize the results in Abaqus.
Chapter 2
Theoretical Background
In this chapter we briey introduce the basic concepts and theoretical aspects of the denitions and
entities used in this thesis. A brief introduction on Crystal plasticity method is given in Section 2.1.
It also gives introduction to the FCC crystal structure, followed by the deformation mechanisms
like slip and twinning which are considered for this work.
2.1 Crystal Plasticity
Isotropic plasticity modelling based on continuum theory combined with return mapping algorithm
provide robust numerical method to solve nonlinear boundary value problems caused by material
non-linearities with the nite element method, and it also provides theoretical guidance for building
other types of nonlinear plastic models. However, isotropic plasticity is not able to model hetero-
geneous plastic behavior observed in experiments. Crystal plasticity method is the solution to this
problem. Crystal plasticity is a method developed to study the heterogeneous plastic deformation of
materials based on modelling plastic slip on different slip systems within the crystal. The method
to describe plastic deformation by crystallographic slip was formulated by TAYLOR AND ELAM
(1923), TAYLOR AND ELAM (1925) and TAYLOR (1938). Constitutive equations for elasto-plastic
behavior of single crystal materials were rst formulated by MANDEL (1965) and HILL (1966)
based on modern continuum mechanics, and later extended to nite strain formulation by RICE
(1971), HILL (1972), ASARO (1977) and ASARO (1983). The method of crystal plasticity works
well for solving problems of heterogeneous mechanical behavior, and was extensively developed to
study heterogeneous plastic deformation, lattice rotation and texture evolution when metals are sub-
jected to large deformation, or to solve related practical problems met in manufacturing processes
like metal rolling and forming. The modern nite strain crystal plasticity is built closely based on
deep understanding on crystal structure, mechanism of plastic slip, theory of dislocation and nite
strain kinematics and constitutive behavior. A brief introduction to crystal structure under consi-
deration, slip, twinning and constituitive behaviour will be given here since they are indispensable
component to building a crystal plasticity model.
6
2.2. CRYSTAL STRUCTURE 7
2.2 Crystal Structure
Most of the solids have crystalline structure, which means that atoms within materials are situated
in a repeating array over a long range. To describe crystalline structure, atoms are imagined as
solid hard balls sitting next to each other with different patterns and the minimum repeating pattern
is dened as an unit cell. Crystalline structure with atoms located at each corner of the unit cell
and centers of all surfaces is called a face-centered cubic crystalline structure fcc. The Figure 2.1
Figure 2.1: FCC crystal structure
shows a FCC crystal structure. Copper, aluminum, and nickel has fcc crystalline structure. This
work is concerned with FCC structure of Aluminium. Mechanical properties of metals, especially
the ability to deform plastically, depend on their crystalline structures. So,the plastic deformations
considered in this work are elaborated in the following sections.
2.2.1 Twinning
A twin is a region of a crystal which the lattice orientation is a mirror image of the orientation of
the rest of the crystal. Normally the boundary between the twin and the matrix lies in or near the
mirror plane. Twinning can originate in three different ways, as growth twins, transformation twins,
and glide or deformation twins. Growth twins can be formed when accidents occur during crystal
growth. A new crystal is added to the face of an already existing crystal, twinning can occur if the
new crystal shares lattice points on the face of the existing crystal, but has an orientation different
from the original crystal. Transformation twins occurs when a preexisting crystal undergoes a
transformation due to a change in pressure or temperature. When the temperature or pressure
is changed where the new crystal structure and symmetry is stable, different parts of the crystal
become arranged in different symmetrical orientations, and thus form an intergrowth of one or
more crystals. During deformation atoms can be pushed out of place. If this happens to produce a
symmetrical arrangement, it produces deformation twins.
8 CHAPTER 2. THEORETICAL BACKGROUND
Formation of mechanical twins by uniform shearing is illustrated in Figure 2.2. In this gure,
plane 1 undergoes a shear displacement relative to plane 0 (the mirror plane), plane 2 undergoes the
same shear relative to plane 1, plane 3 relative to plane 2 and so on. The net effect of the shears is
to reproduce the lattice but with the new (mirror-image) orientation.



0 1 2 3
0
2
0
1
0



a) b)
d) c)
Figure 2.2: Formation of a twin by shearing between each parallel plane of atoms
Deformation Twinning in FCC crystals
In this thesis, we deal with the deformation twinning of FCC crystals. Twinning in FCC occurs
on K
1
= {111} planes in
1
=< 11

2 > direction. The atomic movements are illustrated in Fig.

where it is evident that the sign of the shear is correct. The shaded atom can move easily in the
[11

2] direction but would be hindered from moving in the [

12] direction by the atom centering the

top face. The shear strain can be calculated from Eq??? by substituting w =

2a and h = a,
=

2 1/

2 =

2/2 = 0.707
2.2. CRYSTAL STRUCTURE 9
The reorientation of the [001] direction is,
= 2 arctan
_
h
w
_
= 2 arctan
_
1

2
_
= 70.5 deg
It can be seen from g ?? that K
2
= {11

1} and
2
=< 112 > Figure??? compares the stacking
of close-packed {111} planes in an FCC crystal with the stacking of the close packed (0001) planes
in the hcp crystal. In both the structures the close-packed planes have twice as many "holes" for
the next plane as the atoms. The holes fall into two groups symbolized by and . The atoms
on the next plane will rest on one of these sets of holes. Suppose the set is lled by the second
layer in the hcp structure the atoms in the third layer rest in the holes of the second layer directly
above the atoms in the rst layer. This packing sequence can be symbolized by the occupied hole
as or alternatively by the atom positions ABABAB. In the FCC structure the third layer
rests in the holes of the second layer and are not directly over the atoms in the rst layer. Only
in the fourth layer are the atom positions directly over the rst layer. The stacking sequence can
be symbolized by either or ABCABC. Slip in the FCC crystal displaces a layer in
the B (or ) positions to equivalent positions. However, the entire displacements does not occur
simultaneously. A partial dislocation will move the plane to C () positions. Later a second partial
dislocation may complete the move to the B () positions. Between the two partial dislocations,
the packing sequence is,
ABCACABC
hcp
or
stacking fault
Figure 2.3: Stacking Fault
A narrow region, three planes thick has the hcp stacking. Since the metal normally crystallizes
in FCC structure this thin layer increases the energy so there is a specic surface energy (the stack-
ing fault energy) associated with this defect. A twin boundary in an fcc crystal represents a similar
error in the packing. The stacking sequence is mirrored across the twin boundary.
There is a two-plane-thick layer of hcp packing. Thus the twin boundary energy is closely re-
lated to the SFE and the about one-half to two-thirds as great. The twinning shear has the same
direction and magnitude, (a/6)<11

2>, as burgers vectors of partial dislocations formed by disloca-

tions of (a/2)<01

1>slip dislocations. Indeed, the movement of an (a/6)<11

2> partial dislocation

on every successive 111 plane would create a twin. Both slip and twinning are deformation mech-
anisms involving shear displacements on specic crystallographic planes and in specic crystallo-
graphic directions.
10 CHAPTER 2. THEORETICAL BACKGROUND
2.2.2 Mechanical Slip
Slip is the primary deformation mechanism in most crystals. It involves shearing on crystallo-
graphic planes in crystallographic directions. The magnitude of the shear displacement is an in-
tegral number of interatomic distances, so the lattice is left unaltered when slip occurs across an
entire plane. When, however, only part of a plane undergoes slip, there remains a dislocation or
boundary between the slipped and the unslipped portions of the plane, and this dislocation is the
center of the lattice dislocation. Slip occurs by the movement of dislocation through the lattice and
it is the accumulation of dislocation left by slip that is responsible for work hardening.
The examination of the surface of a deformed crystal indicates that the slip is inhomogeneous
on an atomic scale. Displacements of hundreds or thousands of atomic diameters must be occurring
on the discrete or closely placed planes to create the visible slip lines on the surface. On the atomic
scale, the planes of the active slip are widely separated. Yet the scale of the slip displacements and
distances between slip lines are small compared to most grain sizes. So, slip usually can be treated
as macroscopically homogeneous shearing.
Unslipped single
crystal fixed at
top end
Single crystal after plastic
deformation by tensile stress
in the direction of the arrow
extension
Figure 2.4: Sections of the crystal slide relative to one another
Atoms glides on the certain plane along certain slip direction, along which gliding atoms meet
the minimum resistance. Slip directions are crystallographic directions with the shortest repeat dis-
tance, and the slip planes are usually densely packed planes. Each slip plane and a slip direction
form a slip system. Different crystal structures have different number of slip systems. FCC crystal
structure discussed in this work, has 12 slip systems, which are the combination of slip plane family
2.2. CRYSTAL STRUCTURE 11
{111} and slip direction family 110.
Slip occurs by dislocation motion. To move dislocations, a certain stress must be applied to
overcome the resistance to dislocation motion. It is observed experimentally that slip occurs when
the shear stress acting in the slip direction on the slip plane reaches some critical value. This critical
shear stress is related to the stress required to move dislocations across the slip plane.
The tensile yield stress of a material is the applied stress required to start plastic deformation of
the material under a tensile load. We want to relate the tensile stress applied to a sample to the shear
stress that acts along the slip direction. This can be done as follows. Consider applying a tensile
stress along the long axis of a cylindrical single crystal sample with cross-sectional area A.
Slip plane normal
Slip plane
Tensile Axis
Slip Direction
Cross Sectional
Area A
Applied Force
Figure 2.5: Slip Elements in uniaxial tension.
The applied force along the tensile axis is F = A. If slip occurs on the slip plane shown in
the gure, with plane normal n, then the slip direction will lie in this plane. We can calculate the
resolved shear stress acting parallel to the slip direction on the slip plane. The area of the slip plane
is A/cos, where is the angle between the tensile axis and the slip plane normal. The component
of the axial force F that lies parallel to the slip direction is Fcos. The resolved shear stress on the
slip plane parallel to the slip direction is therefore given by:

R
=
resolved force acting onslip plane
area of the slip plane
=
Fcos
A
cos
=
F
A
cos cos
12 CHAPTER 2. THEORETICAL BACKGROUND
It is found that the value of
R
at which slip occurs in a given material with specied dislocation
density is a constant, known as the critical resolved shear stress
c
. This is Schmids Law. Crystal
Plasticity has its origin in Schimds law, which states that crystallographic slip is initiated when a
critical resolved shear stress on a slip plane in a slip direction is reached.
The quantity cos cos is called the Schmid factor. The tensile stress at which the crystal starts
to slip is known as the yield stress
y
, and corresponds to the quantity F/A in the above equation.
Therefore, Schmids Law can be written as

c
=
y
cos cos
and where the schmid factor is,
m
s
= cos cos
In a given crystal, there may be many available slip systems. As the tensile load is increased, the
resolved shear stress on each system increases until eventually
c
is reached on one system. The
crystal begins to plastically deform by slip on this system, known as the primary slip system. The
stress required to cause slip on the primary slip system is the yield stress of the single crystal. As
the load is increased further,
c
may be reached on other slip systems, which may then begin to
operate. From Schmids Law, it is apparent that the primary slip system will be the system with the
greatest Schmid factor.
2.3 Discretization
a) b)
Figure 2.6: a) Isometric view of the RVE discretized with 8 8 8 fourier grid. b) x-y plane view of the
RVE with discretization
2.4. KINEMATICS 13
The polycrystal RVE is generated using voronoi algorithm. It is periodic in all three spatial
directions. The individual crystals are generated by placing random points called generator points
in a unit cell. The individual crystals are of different shapes and sizes.
Schematic representation of the 3D voronoi polycrystal and its discretization is shown in the
gure a and b. The red points denote the fourier points. The orientation of the individual crystals
are random. The formal denition of the 3D fourier grid {x
d
} in real space is given by:
{x
d
} =
__
(i
1
1)
L
1
N
1
, (i
2
1)
L
2
N
2
, (i
3
1)
L
3
N
3
_
; i
k
= 1, . . . , N
k
, k = 1, 3
_
where L
k
and N
k
are the length (i.e. the period) and the number of fourier points in x
k
direction.
The RVE is discretized with a fourier grid of 64 64 64 is used in this work. The fourier points
which belong to the individual crystals are identied and asigned the same orientation. For better
clarity in viewing the fourier points, the RVE in the gure (autoref) is discretized with a fourier grid
of 8 8 8.
2.4 Kinematics
The deformation process described in the kinematic formulation is shown inFigure 2.7. First, the
crystal structure undergoes pure plastic deformation followed by rotation and pure elastic stretching.
The total deformation gradient is slip into elastic part, rotation part and plastic part,
F = F
e
.F
R
.F
p
(2.1)
which can also be written as,
F = F

F
p
(2.2)
F
p
is the plastic slip the material has undergone through the undeformed single crystal lattice.
and F

is the deformation gradient caused by rotation and elastic stretching.

The deformation gradient caused by plastic deformation is written as,
F
p
= (I +L
p
t) F
p
0
=
_
_
I +
12

=1
( M

) t
_
_
F
p
0
(2.3)
where, is the shear rate, F
p
0
is the initial plastic deformation gradient, I is the second order
indentity tensor, t is the time increment, M

is the schmid tensor for the slip system and L

p
is
the plastic velocity gradient.
The schmid tensor can be given by,
M

=

d n (2.4)
where,

d is the glide direction and n is the glide plane normal.
The velocity gradient is given by,
L = v =

F

F
1
+F

F
p
.F
p1
F
1
(2.5)
14 CHAPTER 2. THEORETICAL BACKGROUND
m
s
m
s
m
s





Figure 2.7: Kinematics
An average velocity gradient L is applied to the periodic structure. The resulting strain rate and
rotation rate are given by Dand W.
Imposing an average velocity gradient L on the periodic microstructure leads to an average
strain rate,
D =
1
2
_
L +L
T
_
(2.6)
and an average rotation rate
W =
1
2
_
L L
T
_
. (2.7)
2.5 Flow rule
The resolved shear stress

for the slip system is written as,

= .M

(2.8)
2.6. HARDENING RULE 15
where is the applied stress and M

is the schmid matrix given by the Equation 2.4

=
0

m
sign(

) (2.9)
2.6 Hardening rule

c

=
12

=1
|

|.h

.
_
1

s
_
n
(2.10)
where h

. is a hardening matrix whose diagonal elements denote self-hardening and off-

diagonal elements denote cross hardening, and are number of slip systems,
s
, h

. are material
parameters and

c
is the critical resolved shear stress.
2.7 FFT solution
2.7.1 Energy minimization
The strain rate of each grain is calculated by minimizing the energy of the polycrystal RVE. The
problem is similar to an inclusion problem where the grain is considered to be the inclusion in the
RVE. So, the total energy of the RVE is due to the energy of the grain and the mist energy due to
the grain. The mist energy is due to the work done by the stress to accomodate the grain inside
the matrix.
The total energy of the RVE is given by

E
rve
=
_

g

g
dV +
_
(
g

m
)(
g

m
)dV (2.11)
with the constrain,

g
=
m
(2.12)
Solving the above problem using lagragian method, we can write the equation as,

E
rve
=
_

g

g
dV +
_
(
g

m
)(
g

m
dV ) +
_
(
g

m
)dV (2.13)
where,
g
is the stress in the grain,
m
is the stress in the matrix,
g
is the grain strain rate,
m
is the strain rate of the matrix.
Minimizing the energy of every grain in the RVE individually,

E
rve

g
i
= 0 i = 1, ..n (2.14)
16 CHAPTER 2. THEORETICAL BACKGROUND
where n is the number of grains.
It should be noted here that the strain rates of the grains
i
g
are independent to each other where
i is the grains number. Minimizing the energy of every grain in the RVE,

E
rve
=
n

i=1

E
i
(2.15)

E
i
=
g

g
+ (
g

m
)(
g

m
) + ((
g

m
)(
g

m
) min. (2.16)

g

g
+ K(
g

m
)(
g

m
) + (
g

m
)(
g

m
) min. (2.17)
differentiating Equation 2.17 with respect to
g
we get,

g

g
+
g
.I + 2K(
g

m
) = 0 (2.18)
here, is the lagrange multiplier and K is the elastic constant. By solving the Equation 2.18
using Newton-Raphsons method, we can obtain the value of
g
.
Chapter 3
Application of FFT algorithm
Grain size is known to have a signicant effect on the mechanical properies of the materials. The
effect of grain size on the macroscopic and local resposes of the material is studied using different
models. A description of the four models used for simulations is given in the Section 3.1. Lamel-
lated grain models are discussed in Section 3.2. The Section 3.3 discusses discretization of the
models used in for the simulations. Grains of the models considered in Section 3.1, are lamellated
and given a twin orientation.
3.1 Models - Polycrystal RVE
Figure 3.1: Model 1 with 9 grains
The polycrystal can be simplied as a periodic structure containing a sufcient number of in-
dividual crystals with size and orientation distribution reecting the microstructure of the material
18
3.1. MODELS - POLYCRYSTAL RVE 19
under consideration. In literature, the voronoi tessellated convex hulls are said to represent the crys-
tal structure better than other methods which is used to represent an articial microstructure. The
models described in this section voronoi tessellated RVEs with different grain size and different
lamella thickness inside each grain.
The number of grains used in the Model 1 are 9. The Figure 3.1, shows the voxel diagram
generated as an output database (visualization procedure explained in ??) in Abaqus. The mean
volume of the individual grains is 0.111m
3
.
2
.
9
3
.
9
4
.
9
5
.
9
6
.
9
1
.
9
0
.
9
x10-2
grain size
n
u
m
b
e
r

o
f

g
r
a
i
n
s
Figure 3.2: Model 2 with 35 grains and its grain size distribution
Model 2 shown in the gure ?? is made up of 35 grains. It can be seen that most the grains
are complete unlike the Model 1 which has grains distributed across the boundary of the periodic
repetition. As the number of crystals in the RVE increase, more number of complete grains are
obtained. From the distribution of the grain size one can see that the grain sizes are distributed
around the mean.
6
.
9
7
.
9
8
.
9
9
.
9
1
0
.
9
1
1
.
9
1
2
.
9
1
3
.
9
1
4
.
9
1
5
.
9
1
6
.
9
1
7
.
9
x10-5
Grain size
n
u
m
b
e
r

o
f

g
r
a
i
n
s
Figure 3.3: Model 3 with 91 grains and its grain size distribution
20 CHAPTER 3. APPLICATION OF FFT ALGORITHM
Model 3 contains 91 grains and it is evident from the Figure 3.3 that the grains are more com-
plete than the previous models. The distribution of the grains size is also quite good.
2
9
1
2
9
2
2
9
3
2
9
4
2
9
5
2
9
6
2
9
7
2
9
8
2
9
9
2
9
1
0
2
9
X10-5
n
u
m
b
e
r

o
f

g
r
a
i
n
s
grain size
Figure 3.4: Model 4 with 189 grains and its grain size distribution
Model 4 has 189 crystals. The distribution of the grain size around the average grain size is
clearly seen from the grain size distribution diagram.
Two essential things that have to be taken care of while generating a polycrystal model which
can be representative of the whole material are periodicity and grain size control. If the polycrystal
consists of crystals of similar shape and size or consists of crystals of huge size difference, it may
not be representative of the whole material. So, grain size control plays a vital role in microstruc-
ture generation for real polycrystalline material. Periodicity also plays an equally important role
for generating the model. So, the polycrystal models used for the simulations should be Voronoi
Tessellated RVEs with periodic boundary conditions and should represent the whole volume.
3.1.1 Grain size control
The generator points used to generate the voronoi tessellation can be used to control the size of the
individual grain. So, the positioning these generator points needs to be determined carefully. The
pattern of generator points used to generate the RVE is shown in Figure 3.5. The gure is explained
in 2D for easier understanding. It can be easily extended to 3D. Consider the box of dimension
Lx Ly and a matrix of generator points nx ny placed initially (shown in blue) on the x y
axis separated by a distance of Lx/nx in the x direction and Ly/ny in the y direction. There is
a second set of points (shown in red) placed inbetween the rst set of points. If these two set of
points together are considered for generating the voronoi structure, one can get a perfect RVE with
equisized grains. To attain a realistic structure which could represent the polycrystal, these points
are perturbated around this initial point within a diameter of D as shown in the gure. Dening the
perturbation diameter enables control over the grain size distribution. This means that the random
positioning of the point is controlled within area of the circle formed by the diameter D. Grain size
3.1. MODELS - POLYCRYSTAL RVE 21
control can be enhanced by making the perturbation follow a normal distribution by dening the
mean and standard deviation of perturbation.




D
Figure 3.5: Pattern of generator points which is used to generate the RVE
3.1.2 Periodicity
The models used here are periodic in the x,y and z directions. To attain a periodic structure, the
generator points used inside the box have to be repeated as shown in the Figure 3.6. This gure
explains the procedure for a 2D periodicity. Extension in the third direction is quite simple.








Figure 3.6: Procedure to create periodic structure
22 CHAPTER 3. APPLICATION OF FFT ALGORITHM
The generator points (in blue) inside the green box, are the original set of generator points
required to create the voronoi structure. But the voronoi structure created does not repeat itself in
denite periods. This is due to the fact that the boundary cells do not have the effect of the points
outside the green box. The required RVE is the green box. Since the RVE is considered to be
repeating itself to represent the whole material, the effect of generator points outside the green box
has to be considered to implement periodicity. To get a continuous periodic structure, the original
set of generator points are copied around the green box. The copied points are shown in red. The
red box and the dotted boxes have similar arrangement of generator points. In 2D, the points are
copied 8 times around the original box to generate the voronoi structure. Similarly, in 3D, the points
are copied 26 times around the original set of points to create the RVE.
All the models described here have lamellar sub regions within the individual crystals. The
process of generating the lamella is described in the following section.
3.2 Lamella
The polycrystal is comprised of many individual single crystals, each of them having a unique
orientation dened by three euler angles
1
, ,
2
. These individual crystals have lamellar sub
regions separated by a distance of a lamella thickness d. The lamella plane normal direction depends
on the crystal orientation while it has to be one of the four [111] directions. Orientation of the
lamellar sub-regions are shown in the Figure 3.7.
x
y
Figure 3.7: Lamellar sub-regions with twin orientations
The lamella generation procedure used here is very simple. A local coordinate system is setup
at the generator point as seen in the gure. The euler angle of the crystal is given by
1
, ,
2
. Let
the orientation matrix calculated from the euler angles be M with respect to the global coordinate
system. This orientation will be M

in the local coordinate system dened at the generator point.

M

= RMR
T
3.3. DISCRETIZATION AND LOADING CONDITIONS 23
Here, R is the rotation matrix and the lamella olane noemal is along the [111] direction.
R =
_
_
_
1/

6 1/

2 1/

3
1/

6 1/

2 1/

3
2/

6 0 1/

3
_
_
_
In the local coordinate system, the generator point is the origin. The x-distance of the fourier point
from the origin is examined to asign the orientation of the fourier points. If the fourier point lies at
a distance of i d where i is an odd number, the fourier point is given the same orientation of the
lamella center. If i is even, a a twin orientation is given to the fourier point. In the local coordinate
system, the twin orientation is calculated by the following formula.
M

= QM

Q
T
where,
Q =
_
_
_
1 0 0
0 1 0
0 0 1
_
_
_
Finally, the twin orientation has to be transformed back to the global coordinate system using the
formula,
M

= R
T
M

R = R
T
QRMR
T
Q
T
R
So, the fourier points lying in odd lamella are asigned an orientation of M and the fourier points
lying in the even lamella are given a twin orientation M

.
3.3 Discretization and Loading conditions
Simulations in the following sections were done using an Representative Volume Element (RVE)
with periodic boundrary condition. The dimension of the RVE used is 111 mand is discretized
with a fourier grid of 64 64 64. So, the total number of solution points comes to 262144. All
the cases discussed in this chapter have the same loading conditions. The RVE is given a velocity
gradient of L,
L =
_

_
0 0
0 0
0 0 2
_

_
(3.1)
If the RVE is discretized with ner fourier grid, the solution of the method will be continuous
and yield more accurate results. It has to be kept in mind that the discretization is always in the
order of 2
n
, where n is an integer. This is a consequence of the fourier transformation method.
24 CHAPTER 3. APPLICATION OF FFT ALGORITHM
3.4 Behaviour of the Polycrystal without considering orowan
strengthening
The effect of variation of average grain size on the macroscopic and local behaviour of the material
is studied without including the Orowan stresses
o
=
Gb
L
. Simulations were carried out on the four
models discussed in the Section 3.1. Three cases are examined for each model where there are three
lamella thickness variations of 15.625 nm, 31.13 nm and 46.875 nm. The macroscopic behaviour
of the Model 1 for changing lamella thickness is shown in the Figure 3.8d.
Stress
Strain
91 Crystals 189 Crystals
35 Crystals 9 Crystals
Strain
Strain Strain
Stress
Stress Stress
a) b)
c) d)
Figure 3.8: a) Stress-strain curve of Model 4 with 189 grains, b) Stress-strain curve of Model 21 with 91
grains, c) Stress-strain curve of Model 3 with 35 grains, d) Stress-strain curve of Model 1 with 9 grains
The stress strain curves seem to be very close to each other for all lamella thickness. This is
because there is no additional hardening due to the Orowan mechanism. Similar experiments were
carried out on the models Model 2, Model 3, Model 4 and the material seems to behave in similar
fashion. The stress-strain curves for these cases are shown in the Figure 3.8c, Figure 3.8b, Fig-
ure 3.8a. Except for Model 1, all the remaining models are almost similar to one another.
Acomparison of the stress-strain curve of the four models with the lamella thickness of 15.625nm
3.4. BEHAVIOUR OF THE POLYCRYSTAL WITHOUT CONSIDERING OROWAN
STRENGTHENING 25
Stress
Strain
Comparison - Lamella thickness 15.625
Figure 3.9: Comparison of stress-strain curve for lamella thickness 15.625nm without considering orowan
strengthening
Stress
Strain
Comparison - Lamella thickness 31.13
Figure 3.10: Comparison of stress-strain curve for lamella thickness 31.13nm without considering orowan
strengthening
and different grain size can be seen in the Figure 3.9. Similarly, Figure 3.10 and Figure 3.11 shows
the variation of the stress-strain curves for different grain sizes and a constant lamella thickness
of 31.13 nm and 46.875 nm respectively. Except the stress-strain curve of the Model-1 (9 grains
model), all the other curves seem to be close to each other. One could not see a notable difference
between them. This is due to the fact that the hardening due to the orowan mechanism is neglected
for these cases. The unique behaviour of the Model 1 is further studied and discussed in the Sec-
tion 3.7.
26 CHAPTER 3. APPLICATION OF FFT ALGORITHM
Stress
Strain
Comparison - Lamella thickness 46.875
Figure 3.11: Comparison of stress-strain curve for lamella thickness 46.875nm without considering orowan
strengthening
3.5 Inuence of grain size and lamella thickness
Consider a row of obstacles and a dislocation moving on a slip plane. For slip to occur, the dislo-
cation must either move around the particles or through the particles. Amongst the various paths
available for an active dislocation, it will select the path where the least energy is spent. The dislo-
cation may avoid the particles or obstacles by leaving the slip plane in the vicinity of each particle,
or it may avoid the particles by the Orowan mechanism. In this mechanism, the dislocation bends
between the particles leaving a dislocation ring about each particle. In either case, energy must be
supplied to increase the total length of dislocation line. The stress required is, roughly,

o
=
Gb
L
(3.2)
where G is the shear modulus, b is the Burgers vector, and L is the spacing between obstacles.
In this section, the size effect on the stress-strain curve can be studied by adding the Orowan
stresses to the slip rate Equation 2.9. which gives,

+
0

n
sign(

) (3.3)
where,

o
= G
mod
b/L
The orowan stresses are said to have a profound inuence on the stress-strain curve. In the
following subsections, the inuence of the orowan stress on the material strength is studied. In
Section 3.5.1, the grain size is considered for calculating the orowan stresses. So, simulations are
carried out on the four models considering the strengthening due to orowan mechanism. Though
3.5. INFLUENCE OF GRAIN SIZE AND LAMELLA THICKNESS 27
lamella are present in the model, their inuence is being neglected. The average grain sizes of the
four models used are shown in the table below.
Model Name Number of grains Size
Model 1 189 480.7nm
Model 2 91 305.7nm
Model 3 35 222.3nm
Model 4 9 174.3nm
In Section 3.5.2, the inuence of the lamella is studied by including the lamella thickness for the
calculation of the Orowan stresses. Calculation of lamella thickness is explained in detail. Again,
the simulations are carried out for all the four models and the relation between the grain size and
the resistance of the material is discussed.
3.5.1 Inuence of grain size
In this section, the average size is considered for calculating the Orowan stresses. Figure 3.12 shows
the variation of the stress-strain curves for varying lamella thickness of 15.625 nm, 31.13 nm and
46.875 nm. It can be seen that smaller grain size has an inuence of increasing the overall strength
of the material. This is evident from the fact that these models have a higher initial yield strength
compared to the cases discussed without considering the strengthening due to orowan stresses.
But, the curves of different lamella thickness are still close to each other due to the fact that the
strengthening due to lamella thickness is not considered yet.
The graph shown in the Figure 3.13, shows a notable difference in the stress-strain curves of
the four models. The difference in the strengthening is more evident than the one discussed in the
Section 3.4. The Model 2 has the least initial yield stress. Greater the size of the grain, lesser is the
strength of the material. The stress-strain curves of the models 2,3 and 4 follow this principle. But
the stress-strain curve of the Model 1 behaves uniquely. This unique behaviour is further studied
and the reason for the deviation from the normal behaviour is investigated in the Section 3.7.
It is clearly seen that the resistance of the material has an inverse relation with the grain size.
The smaller the size of the grain, larger the resistance to deformation. As the size of the of the grain
decreases, the resistance offered by the material seems to be higher.
28 CHAPTER 3. APPLICATION OF FFT ALGORITHM
Stress
Strain
91 Crystals 189 Crystals
35 Crystals 9 Crystals
Strain
Strain Strain
Stress
Stress Stress
a) b)
c) d)
Figure 3.12: a) Stress-strain curve of Model 4 with 189 grains, b) Stress-strain curve of Model 21 with 91
grains, c) Stress-strain curve of Model 3 with 35 grains, d) Stress-strain curve of Model 1 with 9 grains
3.5.2 Inuence of lamella thickness
In this section, the lamella thickness is included for calculating the Orowan stresses. The stress-
strain curves are studied for three different lamella thickness for each of the four models discussed
in Section 3.1. There are four glide planes for the FCC crystal. So, four different lamella thickness
are calculated for each glide direction.
In the Figure 3.14a, the stress-strain curve of Model 4 for changing lamella thickness is shown.
Unlike the previous cases, we could see a notable difference in the behaviour of the curves for
the lamella thickness of 15.625 nm, . 31.13 nm and 46.875 nm. Similar trend can be seen in the
stress strain curves for the models Model 1, Model 2, Model 3 that are shown in Figure 3.14a,
Figure 3.14b, Figure 3.14c.
3.5. INFLUENCE OF GRAIN SIZE AND LAMELLA THICKNESS 29
S
t
r
e
s
s
Strain
Influence of grain size on yield stress
Figure 3.13: Comparison of stress-strain curve for considering orowan strengthening calculated with the
grain size
It can be inferred from these graphs that the lamella thickness has a profound inuence on the
stress-strain curve than the grain size. Smaller the thickness of lamella, greater the resistance of the
material. This clearly follows the Hall-Petch relationship described in the next section.
30 CHAPTER 3. APPLICATION OF FFT ALGORITHM
S
t
r
e
s
s
Strain
91 Crystals 189 Crystals
35 Crystals 9 Crystals
Strain
Strain Strain
S
t
r
e
s
s
S
t
r
e
s
s
S
t
r
e
s
s
a) b)
c) d)
Figure 3.14: a) Stress-strain curve of Model 4 with 189 grains, b) Stress-strain curve of Model 21 with 91
grains, c) Stress-strain curve of Model 3 with 35 grains, d) Stress-strain curve of Model 1 with 9 grains
3.6 Hall-Petch Relationship
The Hall-Petch relationship is given by
=
0
+
k
y

D
(3.4)
where, k
y
is a constant and D is the grain size. The Hall-Petch relationship predicts that the yield
stress increases with the inverse of the square root of the grains size. The Hall-Petch relation can be
seen by plotting the square root of the grain size against the yield stress for the simulation results
obtained before. The graph obtained is shown in Figure 3.16.
One can see that the yield stress increases at a greater rate for smaller lamella thickness and the
yield stress remains almost constant for larger crystals without lamella.
3.7. UNIQUE BEHAVIOUR 31
Stress
Strain
Comparison - Lamella thickness
Figure 3.15: Comparison of stress-strain curve for considering orowan strengthening calculated with the
lamella thickness
3.7 Unique behaviour
The Model 1 with 9 grains was seen to behave uniquely in all the simulation results shown before.
It was found to have a greater initial yield stress than the other models. So, the 9-grain model was
studied in more detail to investigate the reason for its unique behaviour. The 9-grain model was
tested by changing the orientation of every grain inside the RVE. The simulations were repeated
four times for different orientations. The Figure 3.17 shows the stress-strain curves obtained from
the simulations for varying orientations.
One could see a considerable difference in the curves obtained for different orientation cases
studied. It can be said that 9 grains are not enough to make the material behave isotropic on a
macroscopic scale. The anisotropy is more profound when the RVE is composed of lesser number
of grains. This shows that the orientation of the individual crystals also play an important role in the
strength of the material. But the effect is felt if the number of crystals inside the RVE is increased.
32 CHAPTER 3. APPLICATION OF FFT ALGORITHM
Hall Petch Curve
Stress
D
(nm)
Figure 3.16: Hall-Petch curve
The [111] pole gures for various cases of the Model 1 are shown in the Figure 3.18. The pole
distribution density of the orientations used in these cases are not uniform. If these pole gures are
compared to the pole gure of the 189-grain model (Figure 3.19), one can distinguish the difference
in the orientation distribution density. So, the 189-grain model is more isotropic than the 9-grain
model which is anisotropic.
This kind of unique behaviour is due to the stronger orientations of the 9 grains. Since the
number of grains are less and orientation of these grains are stronger, the resistance of the model
is higher. Therefore, the overshoot of the yield stress for this model has no relation with the size
effect discussed in the previous sections.
3.7. UNIQUE BEHAVIOUR 33
Strain
S
t
r
e
s
s
Figure 3.17: Special Case - Five different orientation cases of 9-grain model
34 CHAPTER 3. APPLICATION OF FFT ALGORITHM
a) b)
c) d)
Figure 3.18: Pole gures for four different orientations cases of the Model 1
3.7. UNIQUE BEHAVIOUR 35
a) b)
c) d)
Figure 3.19: a) Pole gure of Model1 (189 grains). b) Pole gure of Model2 (91 grains) c) Pole gure of
Model3 (35 grains)d) Pole gure of Model4 (9 grains)
Chapter 4
Visualization
Computing faclities have increased tremendously over the past few decades. Scientic data ob-
tained from intensive computations need to be analysed effectively. To enrich the visualization of
the work done, Abaqus scripting interface is used. In this chapter, we discuss on how the results
can be visualized using this utility of Abaqus. Section 4.2 describes the method used to view the
polycrystal as a voxel diagram in Abaqus. Lamella visualization is described in section 4.3. Python
scripting is used to view the grain deformation. Section 4.4 explains ways to show the stress and
the strain elds within the Abaqus/Viewer. Generation of an .odb le which shows the deformation
of the RVE is described in Section 4.5.
4.1 Abaqus Scripting Interface
The Abaqus Scripting Interface is an application programming interface (API) to the models and
data used by Abaqus. The Abaqus Scripting Interface is an extension of the Python object-oriented
programming language. Using python script one can read the resulting output from the CPFFT so-
lution and write an abaqus output database (.odb) le which can then be viewed using Abaqus/CAE
or using Abaqus/Viewer. This utility is used to view the displacement eld, stress eld, strain eld
and RVE showing the individual crystals and lamella.
4.2 Polycrystal RVE - Grains
The polycrystal is assumed to be a periodic structure containing a sufcient number of individual
crystals to be representative of the macroscopic behaviour of the material. The Polycrstal RVE
(Representative Volume Element) is modelled as a periodic voronoi structure which qualitatively
represents the macroscopic behaviour of the whole material. Figure 4.1 is an example of a periodic
RVE structure produced using Voronoi tessellation.
36
4.2. POLYCRYSTAL RVE - GRAINS 37
Figure 4.1: Polycrystal RVE with 91 crystals
4.2.1 Voronoi Tessellation
Mathematically, Voronoi tessellation is a special kind of decomposition of a metric space deter-
mined by distances to a specied discrete set of objects in the space. The individual crystals are
obtained by voronoi tessellation. Information on the voronoi tessellation and its implementation
can be found in CHRIS H. RYCROFT (2007) and CHRIS RYCROFT (2008).
Figure 4.2: RVE discretized with 8 8 8 fourier grid
The Representative Volume Element (RVE) is discretized with fourier points as described in
the section 2.3. The local response of the material is calculated at these fourier points. Since the
material is heterogeneous, the local stress and strain elds are uctuating across the lengths of the
RVE. Based on the discretization, it is clear that the fourier points lie in the center of every small
cube as seen in the Figure 4.2. To create an abaqus odb le, which represents the RVE, the element
has to be built around the fourier point. So, these small cubes are modelled as elements with the
38 CHAPTER 4. VISUALIZATION
fourier point as the integration point of the element. The type of abaqus element used to for this
purpose is C3D8R which stands for eight noded 3D cubic element with one integration point.
The visualization of the individual crystals is realized by giving the same value to the fourier points
lying in the same crystal. Abaqus uses 27 colours for visualization. So, the values of adjacent
crystals should be controlled in order to obtain a clear and complete view of the crystal.
a) b)
Figure 4.3: a) RVE model generated in Abaqus CAE, b) RVE generated as an odb le
Figure 4.3a shows the cae model generated for 91 generator points using the voronoi algorithm
using the python script. Figure 4.3b shows the voxel diagram generated as an output database (odb)
le viewed in Abaqus. Both look almost the same.
4.3 Lamella
The lamella structure is realized in the same way as the voronoi structure. The elements are built
around the fourier points which are treated as integration points. A unique value is asigned to the
fourier point, to get the colour gradient for the lamella. The value asigned to the fourier point
is dictated by the distance of the fourier point from the generator point of the voronoi structure.
The individual crystals are partitioned into several lamella. The polycrystal is comprised of several
crystals with different orientations. Each crystal has unique orientation dened by the euler angles
(
1
, ,
2
). The direction in which the lamella is generated is decided by the crystal orientation.
At rst the orientation matrix is calculatedwith respect to the local coordinate system of the crystal
is rotated based on the orientation. Then, the lamella are generated perpendicular to the local x-axis
at a distance of lamella thickness d. Example of a 3D lamellated single crystal can been seen in the
Figure 4.4.
The process of lamella generation can be understood better with the help of the Figure 4.5.
Figure a, shows a 2D voronoi single crystal in global coordinate system with the generator point
in black colour. The fourier points that lie inside the crystal are shown in blue colour. Figure b,
shows the local coordinate system dened at the generator point. In gure c, this local coordinate
4.3. LAMELLA 39
y
x z
y
x
z
y
x
z
Figure 4.4: a) Single crystal from the polycrystal RVE in the global coordinate system. b) Single crystal
lamellated perpendicular to the x direction in local coordinate system
d
Figure 4.5: a) Single 2D crystal with fourier points in the global coordinate system. b) Local coordinate
system at the generator point of the crystal. c) Local coordinate system rotated based on the orientation of
the crystal and lamella generated at equal spacing of d.
system is rotated based on the crystal orientation. All the fourier points are transformed to the local
coordinate system. Now, the lamella is generated based on its x-distance from the generator point,
which is the origin of the local coordinate system. The value of the fourier point is dictated by the
x-distance of the fourier point from the generator point. If the fourier point lies at a distance of i d
where i is an odd number, the fourier point is given the same value. If i is even, a different value is
given to the fourier point. By this method, the twin orientations of the lamella are seen clearly.
In Figure 4.6 polycrystal RVE with lamella can be seen as a voxel diagram. This diagram is
generated using the same idea as the previous Figure 4.2.
40 CHAPTER 4. VISUALIZATION
Figure 4.6: Lamella of thickness 1 seen in the polycrystal with 91 grains
4.4 Stress and Strain elds
The local response of the material is obtained at the fourier points. To visualize the response from
the stress and strain elds, we use the same technique as before. The elements are build around the
fourier point which is treated as the integration point of the C3D8R element.
a) b)
Figure 4.7: a) Stress distribution in the RVE. b) Strain distribution in the RVE
The Figure 4.7a, shows the von mises stress and Figure 4.7b shows the strains. In this case,
the values of the stress and strains at the fourier points are read from the output of the CPFFT
simulation. The equivalent stress and equivalent strains are calculated by abaqus automatically
after giving the individual components of the stress and the strain tensors at each fourier point.
4.5 Displacement eld
The displacements are calculated from the strain rate data that is obtained as an output from the
CPFFT simulation. Visualizing the displacements varies slightly from the methods used before.
4.5. DISPLACEMENT FIELD 41
In the previous sections, the fourier points were treated as the integration point of the C3D8R
element and the element was built around the integration point. To visualize the displacements, the
displacement values have to be asigned to the nodes of the C3D8R element instead of asigning the
values at the integration point. This can be realized in two ways. One way is to equally distribute
the dislacement values calculated at the fourier point to the 8 nodes of the element equally. Second
way is to build the elements with the fourier points forming the nodes of the element. This is
not an accurate manner of displaying the displacements. But, this is an easier way to view the
displacements. If the number of elements are increased, the accuracy of the viewed results also
increases.
Figure 4.8: RVE - Displacements
An example of the displacements viewed is shown in the gure Figure 4.8. The element bound-
aries are turned off for better view.
Chapter 5
Conclusions and future
developments
5.1 Conclusions
The research in this thesis has been concerned with the study of local and macroscopic behaviour
of the polycrystal using the Fast Fourier Transformation approach and the stress-strain curves ob-
tained from the simulations are found to be reasonable. The stress-strain curves obtained from the
simulations of the four models discussed in the Chapter 3 behaves in the expected manner.
One exception in all the cases studied is the stress-strain curve generated by the 9-grain model.
The behaviour of this model was further analyzed to study its unique behaviour. The simulations
were carried out by providing ve different orientations for the same model and different stress-
strain curves were obtain for different orientation of the crystals. One could say that 9 grains are
not enough to make the material behave isotropic on a macroscopic scale. The anisotropy is more
profound when the RVE is composed of lesser number of grains. It can be concluded that the ori-
entation of the individual crystals also play an important role in the strength of the material.
The grain size is found to have a considerable effect on the stress-strain curve of the RVE. The
experiments carried out for varying grain size prove the point. Again, the 9-grain model is consid-
ered as an exception which is inuenced more by its strong orientation. It can be concluded from the
simulations on varying grain size that the strength of the material increases with reducing grain size.
The simulations comparing the effect of different lamella thickness shows that the lamella thick-
ness has more profound inuence on the strength of the material. As the thickness of the lamella
decreases, the strength of the material increases. Three cases of lamella thickness were tested and
the material behaved as expected. The validation of the above statement can be seen in the Hall-
Petch curve plotted for different grain sizes and lamella thickness against the stresses obtained from
42
5.2. FUTURE DEVELOPMENTS 43
the simulations.
The simulations indicate that the lamella thickness of nano-twinned material and the grain size
have profound inuence on the strength of the material. The smaller the grain size, the higher the
maximum strength of the material. It can also be concluded that the presence of nano-twinned
lamellar sub-regions inside the individual crystal, increases the strength of the material further. If
lamella are present within the crystal, the lamella thickness is said to have a profound effect on the
strength of the material than the size of the grain.
Finally, the numerical efciency of the Fast Fourier Transformation method is very high com-
pared to the Finite Element Method. The FFT method is very fast compared to the FEM which
makes the crystal plasticity calculations a reality.
5.2 Future developments
Based on the experiences obtained in course of this study, there are potentials to continue by devel-
opment and investigation of the following issues:
Lamella boundary motion
The RVE model used for studying the behaviour of the polycrystal for different lamella thick-
ness can be further developed to show the lamella boundary motion. The nano twinned struc-
ture has difference in stiffness across the lamella boundary. This stiffness difference is caused
by the orientation of the twin lamella. The energy intensity of the lamella is due to the dif-
ference in resistance offered by it. So, the lamella try to move to maintain the equilibrium
inside the grain. The total energy of the grain is given by,
E = e
i
V
i
. i = 1.. n
where V is the volume of the lamella, e is the energy intensity of the lamella, is the external
load, is the eigen strain in the material and n is the number of lamella.
The energy intensity of the lamella can be calculated by nding the average of the energy
values at the fourier points within the lamella.
e
i
=

e
j
m
j = 1.... m
where m is the number of fourier points inside the lamella i.
The difference in energy intensity may be calculated with,
e = e
i
V
i
.
_

V
odd

V
even
_
. i = 1.. n
where n is the number of grains.
Due to the eigen strains in the material, there is a change of external load which stops the
boundary motion at some point. Otherwise the crystal will become single lamella crystal.
44 CHAPTER 5. CONCLUSIONS AND FUTURE DEVELOPMENTS
Microstructure update
The current model does not include an orientation update for every time step. The code can
be extended to include the orientation update for every time step. Without microstructure
update, lamella boundary motion can not be realized.
Hall Petch Effect
The models used in this thesis can be used to show the Hall-Petch effect. The strength of
the material drops down suddenly when the thickness of the nano-twinned sub-regions are
reduced below a critical thickness. This effect can be studied using the voronoi polycrystal
RVE model with nano-twinned sub-regions and a complete curve can be produced to show
the Hall-Petch effect and the inverse Hall-Petch effect. The critical thickness of the lamella
at which the strength of the material is highest can be calculated.
Bibliography
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Sci. Eng. 17(2009)064010(16pp) 49, 1 23.
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37]
List of Figures
2.1 FCC crystal structure . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 7
2.2 Formation of a Twin . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 8
2.3 Stacking Fault . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 9
2.4 Sections of the crystal slide relative to one another . . . . . . . . . . . . . . . . . . 10
2.5 Slip Elements in uniaxial tension . . . . . . . . . . . . . . . . . . . . . . . . . . . 11
2.6 Voronoi RVE - Discretization . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 12
2.7 Kinematics . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 14
3.1 Model 1 - 9 grains . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 18
3.2 Model 2 - 35 grains . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 19
3.3 Model 3 - 91 grains . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 19
3.4 Model 4 - 189 grains . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 20
3.5 Generator points - Pattern . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 21
3.6 Method to create periodic structure . . . . . . . . . . . . . . . . . . . . . . . . . . 21
3.7 Lamella with twin orientation . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 22
3.8 Stress - Strain curves of the four models without considering Orowan stress . . . . 24
3.9 Comparison of stress-strain curve for lamella thickness 15.625nm without considering
orowan strengthening . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 25
3.10 Comparison of stress-strain curve for lamella thickness 31.13nm without considering
orowan strengthening . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 25
3.11 Comparison of stress-strain curve for lamella thickness 46.875nm without considering
orowan strengthening . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 26
3.12 Stress - Strain curves of the four models considering Orowan stress calculated with
grain size . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 28
3.13 Comparison of stress-strain curve considering orowan stress calculated with the grain
size . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 29
3.14 Stress - Strain curves of the four models considering Orowan stress calculated with
lamella thickness . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 30
3.15 Comparison of stress-strain curve considering orowan stress calculated with the lamella
thickness . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 31
V
VI LIST OF FIGURES
3.16 Hall-Petch curve . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 32
3.17 Special Case - Model 1 with 9 grains . . . . . . . . . . . . . . . . . . . . . . . . . 33
3.18 Pole gures of the different orientation cases of the Model 1 . . . . . . . . . . . . 34
3.19 Pole gures of the four models . . . . . . . . . . . . . . . . . . . . . . . . . . . . 35
4.1 Polycrystal RVE - Grains view . . . . . . . . . . . . . . . . . . . . . . . . . . . . 37
4.2 RVE - Discretization . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 37
4.3 Polycrystal RVE - Original model Vs Voxel diagram . . . . . . . . . . . . . . . . 38
4.4 Visualization of Lamella . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 39
4.5 Lamella generation in 2D . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 39
4.6 Polycrystal RVE - Lamella . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 40
4.7 Polycrystal RVE - Stress and strain . . . . . . . . . . . . . . . . . . . . . . . . . . 40
4.8 Polycrystal RVE - Displacements . . . . . . . . . . . . . . . . . . . . . . . . . . . 41