Lawrence Livermore National Laboratory

Tom Arsenlis

UCRL-PRES-236631
Lawrence Livermore National Laboratory, P. O. Box 808, Livermore, CA 94551
This work performed under the auspices of the U.S. Department of Energy by
Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344
Dislocation Patterns
Fractals or Cells?

February 20, 2008
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UCRL-PRES-236631
Lawrence Livermore National Laboratory
Dislocation Dynamics Simulation Team
LLNL
Vasily Bulatov
Gregg Hommes
Tomas Oppelstrup
Tim Pierce
Moono Rhee
Meijie Tang
Jaime Marian

Close Collaborators
Stanford U. Wei Cai, Chris
Weinberger
Florida State U. Anter El
Azab, Jie Deng
Visualization Support
Richard Cook
Rebecca Springmeyer

Financial Support
NNSA ASC Program
DOE OBES
DOE GNEP
LLNL Lawrence Fellow
Program
LLNL M&IC Computing
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UCRL-PRES-236631
Lawrence Livermore National Laboratory
Simulations are used to uncover the nature of
dislocation interactions and patterning
Motivation
Abundance of TEM evidence that
dislocations may form patterns
Experimental evidence is post mortem
process of formation is unknown
Correlation between patterning and
strength is unclear

Method
Perform large scale dislocation
dynamics simulations using ParaDiS
Use statistical analysis tools and
continuum plasticity concepts to
understand dislocation interactions
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UCRL-PRES-236631
Lawrence Livermore National Laboratory
Computational Grand Challenge of Simulating
Dislocations
Volumes and time scales over which
dislocations form structures are still too large
to be simulated with molecular dynamics

Dislocations interact through long (~1/r)
elastic fields

Dislocations tend to cluster and form patterns

Dislocations multiply by several orders of
magnitude during plastic processes

Strong near field interactions lead to
discontinuous topological events
Frank Read Source W.C. Dash
Edge Dislocation J.P. Hirth
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UCRL-PRES-236631
Lawrence Livermore National Laboratory
Development of ParaDiS
Physics Features
A non-singular theory of dislocations has been developed
New treatment of dislocation core reactions
Parallel-Computation Features
Order-N methods for force calculations using a fast multipole
method
Adaptive mesh refinement algorithm that optimizes geometric
discretization
Time varying spatial domain decomposition for dynamic load
balancing
The ParaDiS project combines a unique code on our unique
massively parallel platforms
The Parallel Dislocation Simulator is a line dynamics code
developed at LLNL to directly simulate materials strength and
strain hardening
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UCRL-PRES-236631
Lawrence Livermore National Laboratory
Dislocation Dynamics distills the atomic degrees of
freedom into dislocation degrees of freedom
Fully nodal representation of dislocation network
discretization node
physical node
Burgers vector sum rule
For each node
b
01
+ b
02
+ b
03
= 0
For each segment
b
01
+ b
10
= 0
1
2
3
b
02

b
01

b
03

b
10

0
Move nodes
topology changes
ime elocity osition osition
orce obility elocity
osition
osition nergy
orce
t v p p
) f ( M v
p
}) p ({ E
f
i i i
i i
i
i
i
A + =
=
c
c
=

Node force
elastic and core
Node velocity
material specific
Algorithm
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UCRL-PRES-236631
Lawrence Livermore National Laboratory
Visualization of simulations shows that
dislocation patterning may be emerging
Multiple dislocation collisions create structures that appear to act as static
anchors of the microstructure
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UCRL-PRES-236631
Lawrence Livermore National Laboratory
Dislocation density evolution analyzed to reveal effect of
deformation history and rate
Dislocation configurations in
a pair of simulations are
investigated to reveal the
tendency to pattern as a
function of deformation rate
Dislocations multiply faster at
higher deformation rates
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UCRL-PRES-236631
Lawrence Livermore National Laboratory
Dislocation correlation functions are calculated to
quantify structure formation
Patterning is observed with a characteristic wavelength
of 2 m
Patterns become weaker with increasing deformation
Higher deformation rates lead to weaker patterns
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UCRL-PRES-236631
Lawrence Livermore National Laboratory
Correlation functions reflect the crystallographic nature
of plastic deformation
Patterns follow the glide directions of dislocations
At lower strain rates patterns persist longer in
deformation history
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UCRL-PRES-236631
Lawrence Livermore National Laboratory
Velocity distributions highlight the difficulty in reaching
low strain rates
Dislocations do not belong to two distinct populations
Velocity distribution is smooth and continuous
Distributions have long tails and sharpen as
deformation rate is decreased
Presents a challenge for time integration at low
deformation rates
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UCRL-PRES-236631
Lawrence Livermore National Laboratory
Stress strain, dislocation density, and
dislocation flux histories are taken as
output from which to construct
coarse model
Shown: [111] orientation
Strainrate = 1e5
Temperature = 600K
Pressure = 30GPa
Coarse graining ParaDiS simulations for
common strength and strain hardening models
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UCRL-PRES-236631
Lawrence Livermore National Laboratory
Dislocation density evolution and strength
interaction is fit well with three parameters
Dislocation evolution fit is found by
minimizing an L2 norm error of
integrated rate equation
Dislocation strength interaction fit
with one constant to departure of
mobility function from ideal behavior
| |
| |
)
`

' ' =
A
q
p
kT
H
P T b a f C v t t 1 exp
0
) , (
0
v R v n
c s
2
2 =

p
b
t
o t
t

=
'
*

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UCRL-PRES-236631
Lawrence Livermore National Laboratory
Dislocation strength interactions change with
dislocation structure and loading conditions
Interaction coefficients change as a
function of the character of the
dislocation density
function of the mobility ratio of
edges and screws
Interaction coefficient is always larger
for the more mobile species
Negative interaction coefficients
indicate cooperative motion
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UCRL-PRES-236631
Lawrence Livermore National Laboratory
Building a scientific community in dislocation dynamics
Distributed an updated version of ParaDiS to our
collaborators 30+ research groups
Improved dynamic load balancing scheme, improved
documentation, fixed bugs

Launched community web site: paradis.stanford.edu

Organizing International Meetings
Dislocations 2008 Hong Kong
Multiscale Materials Modeling 2008 Conference -
Tallahassee, FL
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UCRL-PRES-236631
Lawrence Livermore National Laboratory
Future Work
Performing relaxation simulations to see if patterns are
amplified with the removal of load

Implementing a fully-implicit time integrator to build a
dislocation quasi-statics tool capable of simulating low
strain rate behavior

Augment formalism to treat partial dislocations

Adding capability to simulate dispersion strengthened
alloys