Dislocation Dynamics

1 Introduction
Dislocation Dynamics (DD) is computational tools to study the dynamic collective evolution
of dislocations in a solid under an external loading at the mesoscopic scale. It is a modelling
approach for the study of crystal plasticity wherein individual dislocation lines are discretized
and their motion in the crystal is simulated. In this simulation technique each dislocation is
represented as an elastic entity, which follows certain rules for motion and interaction with
other dislocations, such as drag force upon gliding, cross-slip, junction formation, etc. DD
simulations were used to study the role of the dislocation microstructure in strain hardening,
low-strain fatigue and crack-tip plasticity. Discrete dislocation dynamics average out the
atomistic nature of material by lowering direct atomic interactionsto linear continuum
elasticity. In this context, they calculate exact positions and velocities of all dislocations
segements at each instant.

2 Literature review
The elastic theory of dislocation dynamics is used to detect the plastic properties of crystals
by direct simulation of the statics and dynamics of discrete dislocations appeared first during
the mid-1960s, later it is reconnected by several authors [1]. In the late-1980s, however, the
term discrete dislocation dynamics (DDD) was used in relationship ship to two-dimensional
computer simulations aimed to shed light on the physical origins and the condition for
dislocation pattern evolution [2]. Initial attempts were made to explain thin film plasticity
using DD assumed two-dimensional (2D) models. The concept of 3D discrete dislocation
simulations was imagined by L. Kubin, Y. Bréchet and G. Canova in the early 1990s [KUB
92], [DEV 92][3]. The first code Micromégas was a simple model for which dislocation lines
of a FCC single crystal are sub-divided into sets of edge and screw dislocation segments
embedded in a continuum medium.

Plastic deformation in crystalline metals is a result of nucleation, multiplication and motion

of a large number of dislocations. Discrete dislocation dynamics (DDD) method (Kubin et al.,
1992; Van der Giessen and Needleman, 1995; Kubin and Devincre, 1999; Ghoniem et al.,
2000; Devincre et al., 2001; Zbib and Diaz de la Rubia, 2002; Arsenlis et al., 2007; Liu et al.,
2009) [8-9]has been developed to calculate the plastic deformation directly from the
evolution of a large number of dislocation segments. The three dimensional DDD method
was originally developed by Kubin et al. (1992) and Kubin and Devincre (1999) based on the
discretisation of dislocations of arbitrary shapes into a succession of screw and edge
piecewise segments. Zbib et al. (1998), dislocations were treated as a piecewise continuous
array of straight line segments with mixed characters [24]. On the other side, Ghoniem et al.
(2000, 2002) developed a parametric dislocation dynamics (PDD) model by denoting
dislocations as spatial spline curves connected through dislocation nodes[11]. In order to
improve the computational efficiency in the study of large-scale plastic deformation, Wang et
al. (2006) presented a parallel algorithm for a 3D PDD [12]. Recently, Discrete dislocation
dynamics becomes a popular method to study the intrinsic mechanism of mechanical
responses of materials (Madec et al., 2003; Madec and Kubin, 2008)[13]. Since, the Burgers
vector, an intrinsic length scale is included in such a method; it is possible to capture the size
effect of internal micro-structure parameters (Vattré et al., 2010). In addition, DDD can
predict the experimentally observed plastic anisotropy and tension–compression asymmetry
by introducing atomistic information (Wang et al., 2009; Wang and Beyerlein, 2010).
Discrete DD models dislocation slip, multiplication, annihilation, jog, junction, cross slip
(Rhee et al., 1998; Madec et al., 2002; Wang et al., 2007)[14] and climb (Gao et al., 2010) by
a series of constitutive laws for materials, thus it can explicitly capture the interactions
between dislocations on different slip systems (Queyreau et al., 2009)[15], the interactions
between dislocations and internal microstructures as well as the formation of different
heterogeneous dislocation microstructure such as slip band (Kubin et al., 1992; Kubin and
Devincre, 1999;Wang et al., 2008; Akarapu et al., 2010) under various loads. Since both the
dislocation-internal microstructure interaction as well as the formation of dislocation
microstructures are the keys to understanding the deformation mechanisms, DDD has become
an important method to study the mechanical behaviour of materials and its intrinsic
dislocation mechanisms for both monotonic (Motz et al., 2008)[16] and cyclic loadings
(Déprés et al., 2004, 2006). For monotonic loading, Groh et al. (2005) performed a three
dimensional (3D) DDD simulation of the stress–strain response of particle-reinforced metal
matrix composites. He found that the constraint effect on dislocation mobility by the matrix
channel width significantly influences its mechanical response. For cyclic loading, Shin et al.
(2007) modelled the fatigue behaviour of shearable particle hardened materials by the DDD
method. His results showed that the particle size influences the manner of interaction between
dislocations and particles, further the cyclic behaviour. Recent 3-dimensional DD
simulations developed by a number of groups employing a variety of approximations and
models have some significant advantages over the aforementioned 2-D DD simulations; for
example, the local interactions between dislocations is accounted for, and the motion of
dislocations, especially those that interact with the free surfaces of the microcrystal, can be
more accurately modelled. In initial studies, the set of isolated Frank-Read sources (FRs)
with rigidly fixed ends was widely employed as the starting dislocation populations. Tang et
al., using a fixed number of Frank-Read (FR) sources as the initial condition, stated that
dislocation escape through free surfaces plays a important role in the size dependence of the
plastic response of single-crystals. Rao et al. found that the intermittency of plastic flow in
small samples was normally caused by forest interactions [20]. Senger et al. stated that the
observed size effect is not pronounced in samples larger than 2 μm as well as the flow stress
in small pillars which is affected more strongly by dislocation reactions than in larger
samples. El-Awady et al. demonstrated the impact of the weakest dislocation sources in
samples and cross-slip cause further strengthening and discontinuous on the stress-strain
curves. In addition, Parthasarathy et al. developed a statistical model for the flow strength of
small samples, which was entirely based on the stochastic of spiral source (single-arm source)
lengths in samples of finite size [53]. However, real dislocation structures in experiments are
much more complicated than the set of isolated Frank-Read sources used as the initial
configuration in most previous DD simulations. The recent study by Tang differed that the
initial source distribution is not FRs predefined; rather, used artificially generated jogged
dislocations as starting dislocation populations for their simulations while neglected the
boundary conditions and cross-slip. It showed that sources shut-down causes staircase flow
stress at 0.2% plastic deformation scaled with specimen size with an exponent between -0.6
and -0.9, depending on the initial structure and size regime. That is still under debates since
most pillars have been made from well-annealed single crystals or sputtered thin films which
do not involve such high densities of dislocation interactions. Despite these progresses, there
are still many unanswered questions regarding the plasticity at small scales, such as whether
cross-slip is possible, how the image stresses induced by free surface and confined
geometries influence multiplication of dislocation sources and the effect of crystal orientation
(multi-slip versus single slip).

Dislocation dynamics simulations of plasticity in thin films

The use of dislocation dynamics (DD) simulations has shown to be powerful approach for
studying the mechanical properties of crystals, including dislocation interactions, dynamics
and microstructures. Initial efforts were made to explain thin film plasticity using DD
assumed two-dimensional (2D) models. Nicola and his co-worker’s conducted a series of 2D
simulations on polycrystalline thin films. They concluded that the yield strength of
freestanding thin films is nearly independent of film thickness and that the size effect results
from dislocation pile-ups at grain boundaries and passivation layers (Nicola et al., 2003,
2005, 2006)[6]. However, the 2D models cannot accurately capture the three-dimensional
nature of microstructural development in materials thus; they are unlikely to provide a good
description of thin film deformation. Hartmaier modelled polycrystalline films by
incorporating dislocation climb in their 2D simulations. It was found that the dislocation slip
mechanism is dominant in thicker films. The creep mechanism found in ultra-thin films with
thicknesses below 400 nm (Hartmaier, 2005)[17]. Han et al. investigated surface-induced size
effects using 2D simulations with results indicating that a free surface might act either as a
net dislocation source or as a dislocation sink, thus inducing harder and softer deformation
behaviours (Han et al., 2006)[18]. However, 2D models cannot accurately capture the three-
dimensional nature of microstructural development in materials and are unlikely to provide a
good description of thin film deformation. Three-dimensional DD simulations can, be used to
accurately model evolving microstructures in thin film mechanical behaviour. In 3
dimensional DD simulations, every dislocation configuration is divided into a succession of
elementary segments, which move under external forces in discrete steps and generate more
realistic dislocation structures.. Pant et al. (2003) employed 3 dimensional DD simulations to
study the interaction of threading dislocations in face-centered cubic (FCC) metal films [20].
It is found that different aspects of the dislocation interactions dominated the film behaviour
in wide ranges of film thickness and applied strain. Von Blanckenhagen et al. (2004) studied
the plastic deformation of polycrystalline FCC metal thin films by doing simulation of the
dynamics of discrete dislocations in a representative columnar grain[21]. Their result showed
an inverse dependence of the flow stress on film thickness. The dependence of the hardening
rate on film thickness was produced by using an initial dislocation density of sources that was
independent of grain dimensions. Espinosa et al. (2005, 2006) assumed all dislocation
sources were situated at grain boundaries in their 3 dimensional DD simulation [19]. It
proposed a new interpretation of size scale plasticity of thin films based on the probability of
activating grain boundary dislocation sources. Recently, Fertig Iii and Baker (2010)
conducted 3D DD simulations on single crystal thin films and demonstrated that weak
dislocation interactions can survive at high stress levels, owing to the inhomogeneity in the
stress fields in the film. The mean free path for dislocation motion was closely correlated to
the inhomogeneous stress distribution. None of previous DD simulations on thin films
considered stress relaxation mechanisms, such as cross-slip of dislocations and dislocations
transmitting at grain boundaries, and therefore it is unclear how these dynamic behaviours of
dislocations will affect mechanical properties of polycrystalline thin films. To create simple,
accurate models that can be used to predict film behaviour, we must first identify the critical
features in the plastic deformation of polycrystalline thin films, which can be studied by full
3D DD simulations that include basic dislocation mechanisms. In this study, 3 dimensional
DD simulations that include both dislocations cross slip and stress relaxation at grain
boundaries have been used to investigate the size-dependent plasticity of polycrystalline thin
films. Based on the results, the plastic deformation of polycrystalline thin films are related to
quantities as dislocation density, grain size and thin film thickness, and finally develop a
model that describes well the plastic behaviour of thin films.

Basics of Dislocation Dynamics

In Discrete dislocation simulations, the dislocations are the simulated entities, can offer a way
to extend length scales beyond those of atomistic simulations. dislocation-based simulations
(i) represent the dislocation line in some way, ii) determine the forces or interaction energies
between dislocations, and (iii) calculate the structures as well as response of the dislocations
to external stresses. These simulations are useful for mapping out the underlying mechanisms
by providing data not available experimentally on, for ex., dislocation ordering, evolution of
large-scale dislocation structures (walls, cells, pile ups), dynamics (instabilities), etc. For the
micron-scale systems, recent DD simulations determine the size-affected mechanical
response.

In Dislocation Dynamics simulation technique, in order to simulate the motion and

interaction of dislocation lines, a number of rules, algorithms, and procedures have been
developed. In the methodology, we will see following aspects: how driving forces are exerted
on dislocations (3.2.1), how to determine dislocation velocities given these forces (3.2.2),
discretization and adaptive remeshing of the dislocation lines (3.2.3), time integration of the
equations of motion (3.2.4).

3 Methodology:

3.1 Problem formulation:

The basic idea of DD is to include the physics of dislocations into a set of governing
equations which can be solved for the positions of a network of dislocation lines. For given
an initial dislocation configuration, boundary conditions, and loading conditions, The
positions of the lines are described by the vector r(s,t), where s is a scalar parameter stating
the location along the lines, as shown and t denotes time. We will need to discretize our
system in both space and time, and employ numerical methods to solve the governing
equations. Fig. 1shows an example of discretization in space:

Fig. 1 Position of a pair of dislocation loops at specific time t. (a) Continuous representation
described by position as function of parameter s. (b) Discrete representation using node-based
discretization. [23]

The forces acting on dislocation can be divided into two forces, i,e, drag forces, which resist
dislocation motion, and driving forces, which promote it. Dislocation lines are known to have
effective masses, which leads to inertial forces. In many crystalline materials under a wide
range of conditions, however, drag forces intrinsic to the crystal lattice are orders of
magnitude larger than the inertial forces, making dislocation motion over-damped. This
means that in the overall equations of motion, we can neglect inertial terms al-together, and
simply require that the total driving force balance the total drag force, that is:

∑ Fdrag (v,s) + ∑ Fdrive(s) =0

Where v is the dislocation velocity

The equatuion 1 is explicitly solved for v and restated as above

V= M (Ftotdrive)

where Ftot drive[r(s), σext,...] = ∑Fdrive is the total driving force as a function of parameter
which depend upon the dislocation position r(s), the externally applied stress σext, and any
other features which exert driving forces. The function M(.), which gives the velocity given a
total driving force, is called the mobility law. The final governing equation of motion can be
written as
Where g= M(Ftot drive[r(s), σext,...] )is an operator which computes the velocity v(s) from a
given dislocation structure r(s) and loading condition.

3.2 Flowchart for Dislocation dynamics Simulation

Fig 2: Flowchart showing the basic steps for a dislocation dynamics code[23]

Now we will discuss each step in detail

3.2.1 Driving forces:

These forces can be divided into two categories: forces arising from local stress fields (Peach-
Koehler forces) and forces due to the energy of the dislocation core.

The force acting on dislocation is given by

 F(s) =( σ(s)·b* eta(s)) …. (Peach-Koehler forces)

The most common sources of stress in dislocation dynamics simulations are applied stresses
due to loading of the simulation cell and stresses from other dislocation. Other sources
include precipitates or inclusions, and free surfaces or secondary phase boundaries. The core
forces are calculated from core energy. The core forces reduce the length of dislocation and
will exert torque on dislocation line. The core energy is calculated as above

where n is Poisson’s ratio, b is the magnitude of the Burgers vector, is a parameter that
controls the magnitude of the core energy.

3.2.2 Mobility Law

Mobility laws serve as constitutive equations in dislocation dynamics simulations, relating
the total driving force per unit length acting on a dislocation line to its velocity. It is modelled
by a phenomenological law which prescribes the dependence of the steady-state velocity of a
dislocation on local parameters, such as the stress, temperature, the line character (edge or
screw) and the slip system.

Where B(s) is drag coefficient tensor and is strongly material dependent.

3.2.3 Line discretization and Remeshing

To apply numerical methods, we need to discretize the dislocation lines so that the overall
dislocation structure is characterized by a set of nodes (or segments) and a data structure
defining the connectivity between them. Discretization enables us to focus on a finite number
of degrees of freedom (DOF). Since the dislocation lines can change their shape significantly
during a simulation, and the total length of dislocation lines increases in most of the cases, we
need to implement remeshing algorithms to modify the discretization when necessary.
Dislocation lines are discretized in a number of ways. Across the major DD codes, there are
two general approaches to line discretization: lattice-based discretization and node-based
discretization.

In the lattice-based approach (used in the codes microMegas [23] and TRIDIS [102]), a grid
of computational points, i.e. a lattice, often with a simple cubic structure of spacing a, is
defined throughout the simulation cell. Based on the structure of this lattice, a finite set of
dislocation orientations is selected and only these orientations are considered, as shown in
Fig. 2(a). These orientation states a unique set of straight line segments used to represent the
dislocation lines.
 Dislocation lines are discretized according to a set of nodes and shape functions that connect
the nodes, with the simplest case being linear shape functions that result in straight line
segments in the node-based approach,. In this approach, any dislocation orientation is
allowed and dislocation segments can move in any direction (consistent with their mobilility
law). In the node-based approach the nodes are the fundamental degrees of freedom.

The segments are the fundamental degree of freedom in lattice-based models, we need to
calculate the total force acting on a segment with the line integral:

In Node-based codes, , require the total force acting on the nodes. This is determined in terms
of the line shape function Nji (s) which describes the contribution to node i from segment j as

The total force on node i is then the sum of the contributions from each of the segments it is
attached to

Fig. 3: Schematic depictions of (a,b) lattice-based and (c) node-based discretization. (a) The
lattice grid showing the segment directions ti and movement directions di. (b) Remeshing
when a segment exceeds twice the average length l, and response of pivot nodes after a time
step Dt is taken. (c) Nodes are inserted when l > lmax or A > Amax, and removed (unfilled
circles) when l < lmin, or A < Amin with the area shrinking (dA/dt < 0) [23]
3.2.4 Time integration
The dislocation line motion is governed by a partial differential equation (PDE) in time. After
discretization of dislocation lines, we can write this governing equation in terms of the
motion of the nodes or segments, converting the PDE into a coupled system of N ordinary
differential equations (ODEs). In the nodal representation we have

{ }

3.2.5 Boundary conditions

the boundary conditions (BCs) are needed to define in order to have a well-defined problem.
The specific form of the BCs is dictated by the geometry of interest. The types of BCs used in
DD simulations are divided into three groups as shown in Fig. 6: (a) infinite BCs, (b) periodic
BCs, and (c) heterogeneous BCs.

Fig 4: Different types of boundary conditions: a) Infinite BCs b) Boundary & heterogeneous
BCs c) free standing films with in plane periodic BCs d) A biomaterial interface in an infinite
medium [23]

Loads and boundary conditions

As with most solid mechanics simulations (and experiments), there are two com mon types
of loadings in DD: stress-controlled and strain-controlled. Under stress control, often
referred to as creep loading, the stress state is specified and the dislocation lines simply
respond to the resulting forces. The stress state may be constant or vary in time.

Under strain-control, usually a strain rate tensor, e˙ij is specified and the resulting stress state
must be calculated as follows. The total strain at any time t is
3.3 Types of simulations
DD simulations can be divided into two groups: 1) small-scale which include the interactions
and behaviour of one or a few dislocation lines and 2) large-scale—simulations examining
the collective behaviour of many dislocations. Small-scale simulation includes the simulation
of intersecting dislocation lines, junction dissolution and junction formation, the interaction
of dislocations with precipitates and solutes and the interaction of dislocations with free
surfaces. Simulations of large-scale collective behaviour involve simulating the stress-strain
response of a material, with examples which includes work hardening in bulk metals.

3.4 Inputs parameters and Outputs of Dislocation dynamics Simulation

Inputs Output
Elastic properties Stress-strain curve
Cryatalographiic properties Total dislocation density
Dislocation Dislocation density per slip systems
Reaction between dislocations Dislocation reactions: junction, jogs, dipoles
Cross-slip properties Mobile dislocation
Dislocation sources Forest dislocation
Loading conditions

4.1 Case study 1: Creep test during compression of micropillars

Considering the case to simulate the collective dislocation behaviour in the presence of a
cluster of particles, to study the emergent interactions and larger-scale-patterning in BCC
iron, The simulations are performed within a α-Fe single crystal micropillar, as shown in
figure 5. The size of the simulation box is 2µm × 2µm × 4µm, with the bottom surface fixed
and compression load applied on the top surface along the [001] direction. The four sides are
free. The dislocations can exit freely from all the surfaces except the bottom. Non-
deformable and Impenetrable particles are randomly distributed inside of the box. The
volume fraction of particles is set as 0.02. The particles are mono-sized spheres with radius
R = 80 nm. The misfit strain is given as ε = 0.001. Three prismatic loops are stated as the
initial dislocation configuration, which are dispersed randomly inside of the simulation cell
and assigned with different slip planes. Two sides of each loop are pinned, as indicated by the
black segments shown in figure 7a, so that each prismatic loop provides a pair of Frank Read
source (FRs). The initial FRs are located on [110] (blue segments), [101] (purple segments)
and [011] (blue-green segments) slip planes, respectively. The length of the FRs are given as
L = 400 ± 50 nm. Dislocations are allowed to glide or cross-slip on all planes of the {110}
<111> slip system at temperature T = 900 K. The α-Fe is approximated to be elastically
isotropic. The dislocation behaviour during the creep test under different compression
stresses is simulated. In each simulation, the applied stress is ramped up from 0 to the
specified stress level σ33 slowly, and then held constant, as given in figure 5b, to investigate
dislocation
Fig 5: Simulation results under a compressive stress of 180 MPa: (a) plastic strain–time curve and
dislocation density–time curve; (b) images showing typical dislocation configurations during the
evolution corresponding to the marked dots in (A). [22]

4.2 Case study 2: Bulk Plasticity Simulation

During plastic deformation the dislocation density tends to increase, causing the material to
strengthen. This behaviour is called strain-hardening. The study of work hardening is a key
research area for DD simulations.. For this case, work hardening simulations we use a 10 *10
* 10 µm simulation cell, applying periodic boundary conditions in all directions. No cross-
slip was allowed. The remesh parameter lmax (maxSeg) was set to 1.25 µm (5000b) (other
remesh parameters were given to defaults). We start with 50 straight dislocation lines with a
60 dergree character angle, random glide plane and random burger vector with shown in
figure.
Fig. 6: Snapshots of work-hardening simulation performed on nickel at 300 K. (a) Initial
configuration, (b) after relaxation, (c) dislocation microstructure at 0.5% strain with [0 0 1]
uniaxial loading. [23].

We investigate the response of the system under uniaxial tension with a constant strain rate of
103 s -1 applied in the [001] and [102] directions. A sub cycling-based time integrator was
used [95], with simulations run for 40 and 7.2 hours on a single CPU for [001] and [102]
loading, respectively. The resulting dis location configuration after a total strain of 0.5% in
the [001] direction is shown in Fig. 10(c). Fig. 11 shows the evolution of stress and
dislocation density with respect to total strain. The initial yield strengths are same for both
loading directions. However for the [001] loading the crystal hardens with plastic strain as the
dislocation density increases. In comparison, the flow stress and dislocation density remain
relatively unchanged for the [102] loading.

Fig. 7: Stress-strain and dislocation density-strain curves for the different loading directions.
[23]

5. Conclusion and Future scope

DD has become a powerful tool for computational modelling of dislocations and crystal
plasticity. It is being used for some important applications. In this paper, we reviewed the the
progress of dislocation dynamics for plasticity in polycrystalline thin films. We also reviewed
the stepwise procedure for dislocation dynamics simulation. Two case studies are described
to study inputs parameters applied for simulation and also study the output of DD
simulations.

Some issues in this areas are further required to do research on it, for example dislocation
interactions cannot be calculated analytically in anisotropic elasticity, Most metals exhibit
anisotropy in their elastic behaviour, and but most DD codes use isotropic elasticity to
calculate the interactions between dislocation segments. The reason behind is the analytic
expressions for the stress fields of dislocations in anisotropic media are not known, and their
numerical calculation is very expensive [25]. An approximate method was developed recently
that uses spherical harmonics to estimate the interaction forces between dislocations [5]. With
this approach, the computational cost can be reduced according to the desired accuracy of the
approximation. Another aspect in which is grain boundary, Most DD codes are only able of
simulating single crystals, whereas most structural materials are polycrystalline. The grain
boundaries separating the individual grains of polycrystals can interact with dislocations in
complex ways. Grain boundaries can both absorb and emit dislocations. A grain is under
―misfit‖ stresses imposed by the surrounding grains during deformation, which exert forces
on dislocations. Dislocations can also be transmitted across grain boundaries. DD simulations
have been run with simplified grain and twin boundary models [26], but a robust DD model
for polycrystals still requires further development.
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