Middle 

East Technical University – Department of Metallurgical & Materials Engineering

Mesoscale Dynamics
Prepared and Presented by :

Assoc.Prof.Dr. Caner Şimşir

2019 Spring METE 350 – Multi‐scale Modelling & Simulation in Materials Science & Engineering 1/14

 Damped Dynamics
 In MD, we solved Newton`s equation of the form :
 
2
d ri
m 2  Fi
dt
 Equations in mesoscale dynamics are similar with
modifications introducing dissipative forces.
 diss 
Fi  r    vi
 Including the viscous drag term, the equation of motion is :

dvi  
m  Fi   vi
dt
 The presence of a dissipative force changes the dynamics considerably: Consider a system
under a constant force in one dimension. The solution of ODE is :
t
F  
voverdamped 
F
 MF
v  t   1  e m  
  

2019 Spring METE 350 – Multi‐scale Modelling & Simulation in Materials Science & Engineering 2/14

 Langevin Dynamics
 The motion of bits of dust suspended in air, or small particles in a liquid, seems random, as
first described by Thomas Brown (in 1827). This type of motion is called Brownian motion.
 In a classic paper, Paul Langevin showed that this random motion could be expressed by :
 2 
d r dr 
m 2    rand  t 
dt dt
 Frand(t) is a random force describing the impulsive forces from collisions with molecules in the
surrounding liquid. It is usually referred as noise. We can write :

rand  t  

 2 k BT (t )
 R(t) is a random number chosen from a normalized Gaussian distribution.
 This form of random force arises from the non-equilibrium statistical mechanics, the fluctuation-
dissipation theorem.
 The motion of Brownian particle is only affected by random collisions from molecules
surrounding it. It ignores any specific interactions by treating the fluid in a continuum,
macroscopic, way. It is an excellent method that bridges the length and time scales.
 Combining damped dynamics with impulsive forces, the equation takes the form of:
 
2 
d r dr 
m 2  F   rand  t 
dt dt
2019 Spring METE 350 – Multi‐scale Modelling & Simulation in Materials Science & Engineering 3/14
 Simulation Entities at the Mesoscale
 Dynamic simulations at the mesoscale start with the definition of “entities” of the simulation.
 These entities are collective variables, in which the action of many smaller-scale entities are
treated as one.
 For example, in DDD, dislocations are not the atoms that make them up. As dislocations
move, they represent a collective motion, but the simulations do not capture the atomic-level
events.
 Thus, any aspect of the simulation that depends directly on atomic-level events must be
captured through models of that behavior.
 The advantage of meso-scale dynamic simulations is that they extend the length and time
scales over atomistic simulations.
 The quality of a simulation depends on the degree to which models capture the desired
phenomena.
 The types of problems that can be modeled successfully are ones in which there is a clear
separation into collective variables.
 It is up to the modeler to validate the model by comparing the results with experimental data.

2019 Spring METE 350 – Multi‐scale Modelling & Simulation in Materials Science & Engineering 4/14

 Discrete Dislocation Dynamics – 2D
 The plastic deformation of crystals involves
the creation and motion of dislocations.
 The dislocations organize into structures,
which are microns to tens of microns in
scale, far beyond what atomistic
simulations can describe.
 In this section, we will show how to treat
dislocations are “entities” in a simulation.
 The dynamics of the dislocations is governed by dissipative equations discussed recently.
 The force on a dislocation is given by the Peach-Koehler equation. If we assume that only glide
is important, then the movement is restricted to x direction.
Fi  bi xy
 The net stress at a dislocation arises from the external stress plus stress due to other
dislocations.
 i   xy    xy  ij 
app

j i
 The net force acting on dislocation i is :
 ij  ij  ij 
2 2
b b x x y
Fi  bi xy  
app i j

j i 2 1     xij  yij 
2 2 2

2019 Spring METE 350 – Multi‐scale Modelling & Simulation in Materials Science & Engineering 5/14

 Discrete Dislocation Dynamics – 2D
 The force is long ranged and decreases
with the inverse of the distance.
 Thus, the interactions cannot be truncated
with a cut-off.
 Approaches to deal with long-range
interactions must be used.

 One method for dealing with the long-ranged interactions for parallel dislocations in periodic
cells is to recognize that a dislocation and its periodic images in the y direction form a low-
angle grain boundary with periodic repeat distance equal to size of the simulation cell.
 The dislocation text by Hirth and Lothe gives expressions for the stress field of a line of edge
dislocations, which falls off exponentially with distance away from line.
 Thus, the net stress arising from a dislocation and all its images is just a sum of the stresses
from the lines of dislocations along x, which converges quickly.
 Another approach is through the use of fast-multipole method, which is derived for parallel
dislocations in 2D and can be extended to arbitrary set of dislocations in 3D.

 Given the forces on the dislocations, their positions evolve by the equations of motion.
Assuming overdamped dynamics :
    
ri  t  t   ri  t   vi  t  t  ri  t   MFi t
2019 Spring METE 350 – Multi‐scale Modelling & Simulation in Materials Science & Engineering 6/14
 Discrete Dislocation Dynamics – 2D
 Dislocations are placed at random positions in the cell.
 The forces are calculated, equation of motion is
solved.
 If dislocations of opposite sign on the same slip plane
within a small distance, they could annihilate. If they
are close but on different planes, dislocation dipoles
would form.
 External stress could be applied, various obstacles
representing defects could be included.
 If there is no external stress, the simulation would
typically run until the dislocation motion stops, i.e., if
the force on each dislocation is less than Peierls
stress.
 Standard analysis tools can be employed to analyze
the structures, i.e., distribution functions, cluster
analysis etc.

2019 Spring METE 350 – Multi‐scale Modelling & Simulation in Materials Science & Engineering 7/14

 Discrete Dislocation Dynamics – 3D
Challenges in 3D dislocation simulations :
 Representation of 3D dislocation loops.
 Efficient calculation of forces.
 Models or rules to handle short-range
interactions.
 Imposition of boundary conditions.
 …..
Representation of Dislocations in 3D:
 Dislocation line is discretized as a series of
nodes along the dislocation line.
 One approach is to connected with straight
lines of mixed edge-screw character. But,
using segments restricted to pure
edge/screw character is also common.
 Another approach is to use cubic-splines to
represent dislocation lines. A line integral is
necessary to calculate the stresses. This
integral is done numerically by Gauss-
Legendre method.

2019 Spring METE 350 – Multi‐scale Modelling & Simulation in Materials Science & Engineering 8/14

 Discrete Dislocation Dynamics – 3D
Models and Rules:
 While the equations describe the interactions and
the forces acting on dislocations, they do not yet
incorporate any information about processes
which are inherently atomistic in nature, such as
climb, cross-slip, junction formation and
annihilation.
 Climb can be modeled by a direction and
temperature-dependent mobility.
 Cross-slip is an activated process that depends
on the resolved shear stress along the cross-slip
direction. It can be modeled by a simple
Arrhenius-type expression that reflects both the
effects of temperature and stress.
 Junctions occur when dislocations moving on
their slip plane encounters dislocations nearby
slip planes, forming stable structures. They are
modelled by rules.
 Annihilation is also modelled generally with rules.

2019 Spring METE 350 – Multi‐scale Modelling & Simulation in Materials Science & Engineering 9/14

 Discrete Dislocation Dynamics – 3D
 Finding the correct BC`s for bulk samples is problematic. The
easiest method is to use periodic boundaries, though there are
several issues associated with them.
 Consider the Frank-Read source in the figure. When the
dislocation is bowing-out and meets its replicas at the
simulation cell boundaries, replicas annihilate each other,
leaving a series of curved dislocations at the cell corners.
 Consider a dislocation moving on glide plane 1. As it leaves the
cell, its mirror image will enter from glide plane 2, which is
unphysical. The effect would continue. In the real crystal, when
dislocations leaves the cell, the cell will be empty. But, with
periodic boundary conditions, the cell will always be full.
 For small samples, the periodic boundary conditions are
replaced with free-surfaces. In that case, the image-force
should also be taken into account.

2019 Spring METE 350 – Multi‐scale Modelling & Simulation in Materials Science & Engineering 10/14

 Limitations and Assessment
 Choice of discretization of dislocation line, as well as the density of nodes along the
dislocation line affects the accuracy of force calculations. As the dislocations grow in length,
adding more nodes become necessary. A balance is necessary between numerical accuracy
and the computational time.
 The equations of motions are generally solved in overdamped form. Another approach is to
solve the full dynamic equations. For dislocations, this is complicated because the effective
mass of the dislocation depends on its velocity. The importance of using full dynamical
equations become prominent at high strain rates (>103 s-1).
 Atomistic properties are included with models, not all of which are well developed.
 Partial dislocations are rarely incorporated in DDD simulations. While methods are available,
the complexity limits their utility.
 The time & length scale, while much larger than atomistic simulations, is still small relative to
many problems of interest.
 The length scale problem is easy to understand: For FCC metals dislocation density follows
the Taylor`s law (ρ α τ2), increase in the dislocation density leads to
 increase in dislocation length and thus, number of segments to define the dislocation.
 calculation of interactions requiring significantly more time (α τ4).
 dislocations which are quite close to each other, resulting in reduced time step.
 While having limitations, DDD help developing a deeper understanding of plasticity. It also
provides a unique opportunity local ordering in dislocation structures. Unlike, MD, there is no
accepted method for linking DDD with macroscopic behavior.

2019 Spring METE 350 – Multi‐scale Modelling & Simulation in Materials Science & Engineering 11/14

 Applications in Materials Research
 Plasticity at high strain-rates
 Slip-band formation
 Strain hardening
 Small-scale plasticity
 Fatigue

2019 Spring METE 350 – Multi‐scale Modelling & Simulation in Materials Science & Engineering 12/14

 Demonstrations
 https://www.youtube.com/watch?v=O1Jf2FzV7kQ
 https://www.youtube.com/watch?v=qz4Oxpkk7a4
 https://www.youtube.com/watch?v=fHu_r4iNoKQ
 https://www.youtube.com/watch?v=4WJT5uQLnX4
 https://www.youtube.com/watch?v=NAMRvWI_WYI
 https://www.youtube.com/watch?v=c38KG305SOI
 https://www.youtube.com/watch?v=XVvuCDVPMAY

2019 Spring METE 350 – Multi‐scale Modelling & Simulation in Materials Science & Engineering 13/14

 Middle East Technical University – Department of Metallurgical & Materials Engineering

Thanks for listening.
Prepared and Presented by :

Assoc.Prof.Dr. Caner Şimşir

2019 Spring METE 350 – Multi‐scale Modelling & Simulation in Materials Science & Engineering 14/14