MM-1

Prof. Dr. Siegfried Schmauder

IMWF, Universitt Stuttgart
Lecture 1: Multiscale Modelling(Part I)
Lecture 2: Multiscale Modelling(Part II)
Monte Carlo Method
Lecture 3: Molecular Dynamics (Part I)
Lecture 4: Molecular Dynamics (Part II)
Lecture Contents
MM-2
Blank Page Blank Page
MM-3
Prof. Dr. Siegfried Schmauder
IMWF, Universitt Stuttgart
Theory
Different approaches of scale bridging
Microstructural problem
Length and time scales
Fromatomistic to macroscopic behaviour
Experimental comparison
Multiscale Modelling (Part I)
MM-4
Theory
Linking relevant scales from atomistics through
microscopic to macroscopic length scales in
precipitation hardening materials by a multiscale
materials methods (MMM) approach
Phenomena to investigate (at first in Cu containing
steels, later in Al-alloys):
Formation and growth of precipitates
Interaction of dislocations and precipitates
Macroscopic elastic-plastic and damage
behaviour of bulk material
Identification of the parameters to transport from one
method/scale to the next hierarchical level
Component
(Integrity)
W
adh
, o
c
o-c
J
c
Atomistics
Mesostructure
Microstructure
(Microcracking)
MM-5
Cover each problem on the appropriate length scale and with
the best method (Hierarchical MMM)
Bridge gaps by parameter transfer
Precipitate distribution and growth =>MC/PFM
Dislocation particle interaction energies for different geometric
alignments =>MD
Dislocation particle interaction for a wide range of particles =>DD
Void formation and growth at inclusions =>DM/FEM
F
F
MC/PFM MD DD FEM/DM
Theory
MM-6
D a m a g e M e c h a n i c s
10 10
-6
10
-3
10
0
m
(nm) (m) (mm) (m)
Atomistics Materials Science Engineering
Nano Meso I Micro Meso II Macro
Nano simulation Dislocation Model Microstructure Model Mesoscopic Meso-Macro-
fracture aspects coupling
Atomic bonds Dislocations Microstructure Coating Specimen,
Component
Dislocation
theory
Dislocation
Dynamics
Phase Field
Method
Micromechanics Mesomechanics Structural
mechanics
Microcrack Delamination Macrocrack
Void formation
FEAt Microstructural model Layered model
Fracture of
atomic bonds
Plastic
deformation
Dislocation/particle-
interaction
Molecular
Dynamics
Monte
Carlo
-9
Theory
MM-7
Macro
(Mechanics)
Electrons
(Bonding)
Atoms
(Cohesion)
Microstructure
(Micro Cracking)
Specimen
(Controlled Failure)
Component
(Integrity)
Micro
(FEM)
Nano
(MD)
Femto
(ab initio)
Macro
(FEM)
Materials Science
(bottom-up-approach)
Theory
MM-8
Different Approaches of Scale Bridging
Fiber
Composite
Matrix

F
F
l
c
(SG) CP-FEM
Experiment
C M
W
adh
o
c
=?
N
W
a
d
h
,

o
c
,

J
c
CZM
W
adh
MD
o
c
o
c
W
adh
o
o
Y
N Y
Intrinsic mechanisms, relevant scales, constitutive models, sub-modelling
Scale Appropriate Modelling
(Engineering Approach)
1 model
1 scale/method
Relevant Scale Effects
- Local and global effects - Homogenization (Non-)Local Modelling
Integrated Materials Modelling
(Submodelling)
1 model
Several scales/methods
Boundary Coupling
- Micro/Macro-Coupling - Metal Matrix Composites FE-Atomistic Model
Hierarchical Modelling
(New Approach)
Several models
Several scales/methods
Parameter Coupling
- Nano/Micro/Macro-Coupling - Interface Fracture Aging of Steel
MM-9
Meso Scale
Nano Scale
Macro Scale
W
adh
,o
c
Experimental Macroscopic Behaviour
J
c
Comparison
Convergence?
No
J
c
W
a
d
h
,

o
c
,

J
c
Yes
W
adh
O
O
O O O
Nb
Nb Nb
Nb
Nb
Al
Al Al Al
Ab-initio/MD
F
r
o
m

L
i
t
e
r
a
t
u
r
e
Cohesive Model
o
c
o
c
W
adh
Normal separation
N
o
r
m
a
l

t
r
a
c
t
i
o
n
( ) ( ) o o o o f
c
= , parameter =W
adh
, o
c
o
o
Plastic Strain
(SG) CP-FEM
+
Alumina Niobium
Plastic Strain
BCC
Scale Bridging Procedure
MM-10
Monte Carlo (MC)
Cu
Mn
Ni
Crystal lattice
Fixed bcc lattice is occupied with Fe-, Cu-, Ni-, Mn-atoms and 1 vacancy (V).
Periodic boundary conditions
Kinetic Model
Diffusion of the atoms works via a thermally activated vacancy mechanism
Jump Rates
{ } Mn Ni, Cu, Fe, ,
kT
E
exp
j
X
j
X
j
X
j
X
e
|
|
.
|

\
|
=
MM-11
Interpenetrating microstructure (higher
volume fraction of second phase)
Precipitates (low volume fraction of second phase)
Phase Field Method (PFM, 3D)
Shell type precipitate structure
MM-12
Molecular Dynamics (MD)
Frank-Read source
Orowan Cutting
Crack propagation (NiAl)
Nano indentation numerical tensile test
system: Ni/NiAl, (111)-interface
strain: 6%
development of stacking faults
Ni
NiAl
MM-13
DD-Simulation of Interaction
Between a Dislocation and
a Field of Precipitates
(V. Mohles, RWTH Aachen)
Dislocation Dynamics (DD)
MM-14
Finite-Element-Method (FEM, Rousselier)
void
nucleation
void
growth
void
coalescense
0
1
1
0
=

= u
|
.
|

\
|
o
o
o
o
o
f
e Df
f
k
H
k
v
o
v
=von Mises stress
o
H
=hydrostatic stress
o
0
=yield strength
o
k
=material dependent parameter
f =void volume fraction
D =material independent parameter =2
MM-15
material 15MnNi6-3: f
0
= 0,05%, l
c
= 0,05 mm (adjusted)
o
k
= 445 MPa, f
c
= 5.0%, D = 2 (fixed)
notched specimen C(T) specimen
Finite-Element-Method (FEM, Rousselier)
MM-16
MnS-Inclusions
10 m
Prolate MnS-inclusions Loaddirection(dz)
and direction of
crack growth (dx)
Load direction (dx)
and direction of
crack growth (dz)
Adjustment of the virtual void volume f
0
*
,
e.g. to the load direction (dz)
f
0
*
=F f
0
with F =(dx dy)
0.5
/ dz
(f
0
=measured void volume)
dz
dx
dy
f
0
*
=0.002
(adjusted)
f
0
=0.001
(measured)
experiment
f
0
*
=0.002 (adjusted,
improved analysis)
MM-17
MC/PFM-MD/DD-FEM
Monte-Carlo (MC)-simulation
Phase Field Method (PFM)
Molecular Dynamics (MD)-method
Dislocation Dynamics (DD)
Finite-Element-Method (FEM)
Damage Mechanics (DM)
0
100
200
300
400
500
600
700
800
0.00 0.05 0.10 0.15 0.20 0.25
A111
A112
A113
15NiCuMoNb5
E60AandE60B
T - Direction
B111 B112
B113 T=90C
E60A
E60B
s
t
r
e
s
s


o
/

M
P
a
strain c
Specimen (Macro) Dislocations (Meso I) Atomistic scale (Nano)
initial state solid solution
numerically derived
J
R
-curves
mechanical behaviour crack propagation
aged state - precipitates
dislocation-precipitate
interaction
E
DD MD
PFM
MC
DM
oc
d
d
T t
J
R
MM-18
Micromechanical Problem
Macro-Meso-Micro Coupling
MM-19
regime 1-9
Notched tensile specimen with elastic-plastic property gradient
Notched Tensile-Specimen,
Shot Peening of the Notch Ground
MM-20
Notched Tensile-Specimen, Ti-2.5Cu
MM-21
Fiber Reinforced Tube-Tube-Joint
Das Bild kann zurzeit nicht angezeigt werden.
CUT 2
CUT 1
Conclusion:
Reduced Stresses
CUT 1
Tube-Tube-J oint
MM-22
Carbide Rich
Layer
100 m
20 m
Broken
Carbides
Austenite
Ferrite
Example Meso Simulation: Carbide Seam
Model Carbide Seam
MM-23
Distribution of Effective Strains
at the Austenite/Ferrite Interface
2.54
2.46
2.29
2.11
1.94
1.76
1.58
1.41
1.23
1.06
0.88
0.70
0.53
0.33
0.18
0.00
c
pl
||
Meso Simulation: Carbide Seam
MM-24
Coated Hard Metals
CVD Coating
Residual Stress Cracks
Cross
Section
0
0.5
1
1.5
2
2.5
0 0.2 0.4 0.6 0.8 1
400
500
600
0
E
-
M
o
d
u
l
Normierte Rilnge (a-t)/h
N
o
r
m
i
e
r
t
e

E
n
e
r
g
i
e
f
r
e
i
s
e
t
z
u
n
g
s
r
a
t
e
Conv
CoStri

Free
0
0.5
1
1.5
2
2.5
3
3.5
0 0.2 0.4 0.6 0.8 1
Normierte Rilnge (a-t)/h
N
o
r
m
i
e
r
t
e

E
n
e
r
g
i
e
f
r
e
i
s
e
t
z
u
n
g
s
r
a
t
e
0
20
40
60
80
100
120
0 10 20 30
CoStri
Conv
Free
Rilnge [m]
R
i

w
i
d
e
r
s
t
a
n
d

[
N
/
m
]
E
C
=400 GPa
o
C
=9.3e-6 K
-1
Eigenspannungesentwicklung, DT =-400 K
Riinitiierung in der Oberflchenbeschichtung
Mode I Belastung, Rifortschrittssimulation
0
20
40
60
80
100
120
140
0 10 20 30
Rilnge [m]
R
i

w
i
d
e
r
s
t
a
n
d

[
N
/
m
]
E
C
=250 GPa
E
C
=570 GPa
o
C
=9.3e-6 K
-1
da
U W d
B da
dU
B
R
elast extern diss
) ( 1 1
= =
Riwiderstand
Crack Resistance Curves
Mechanical Loading
Co - Striation
Crack length [m]
C
r
a
c
k

g
r
o
w
t
h

r
e
s
i
s
t
a
n
c
e

[
N
/
m
]
C
r
a
c
k

g
r
o
w
t
h

r
e
s
i
s
t
a
n
c
e

[
N
/
m
]
Crack length [m]
C
r
a
c
k

g
r
o
w
t
h

r
e
s
i
s
t
a
n
c
e

[
N
/
m
]
N
o
r
m
a
l
i
z
e
d

c
r
a
c
k

g
r
o
w
t
h

r
e
s
i
s
t
a
n
c
e
Normalized Crack length (a-t)/h
Normalized Crack length (a-t)/h
MM-25
Coating with cracks
Model of coated hardmetal
tool with gradient zone
cracks
coating
gradient zone
substrate
CoStri
Conv
free
depths in gradient zone x/h
E
(
x
)

/

E
coating
gradient zone
substrate
(a-t)/h
N
o
r
m
.

e
n
e
r
g
y

r
e
l
e
a
s
e

r
a
t
e
CoStri
free
Conv
L/H=1
Cracking in WC/Co Hardmetals
coating gradient zone substrate
MM-26
Influence of Fiber Clusters on Damage Properties
in Short Fiber Reinforced Composites (C5)
B1
B5
B4
B3
B2
100 m

Mesostructural section
B1
B2 B3
B4
B5

Mesoscopic Model

Modeling:
A mesostructural section of a short fiber reinfo-
rced composite M124-Saffil (Al/15vol.%Al
2
O
3
-
Fibers).
Result:
High values of the Damage-parameter are
observed in areas with low volume fractions of
fibers close to areas of high volume fractions of
fibers.

D - P a r a m e t e r a t g e s . = 0 , 6 %
Damage-Parameter-Distribution

Mesoscopic Damage Simulation
MM-27
Model
Model of the Real Structure Cell
Real Microstructure
Strain[%]
Experiment
Simulation
% 45 . 0 = c % 337 . 0 = c
Experiment: Deformation and Fracture
AlSi7Mg3 Cast Alloy (Globular Microstructure): Comparison
Comparison
MM-28
Multiphase Elements
Phase Boundary & Gaussian Points
Integration Point
Phase Boundary
MM-29
3D-Reconstruction
AlSi Alloy
Distance Between
Layers : 10m
MM-30
2D/3D-Comparison
2D 3D
Designation of the Phases
to the Elements
Stress Distribution, Loading
Axis Corresponds to x-axis
o
x
Distribution
MM-31
Simulation Results
AlSi Cast Alloy with Lamellar Microstructure
o
x
Distribution
Stress Distribution o
x
, at
various total strains
% 2 . 0 = c % 25 . 0 = c
% 26 . 0 = c % 27 . 0 = c
MM-32
AlSi Cast Alloy with Globular Microstructure
Stress Distribution o
x
, at
various total strains
o
x
Distribution
% 203 . 0 = c
% 243 . 0 = c
% 277 . 0 = c
% 337 . 0 = c
Simulation Results
MM-33
Different Microstructures
Randomly distributed fibers Aligned fibers
Al/15vol.%Al
2
O
3 f
Al/46vol.%B
f
Al/15vol.%Al
2
O
3 p
Particle Reinforced
Composites
50
m
Fe/50vol.%Cu
Interpenetrating
Microstructures
20
m
MM-34
Al/15vol.%Al
2
O
3
Real Microstructure
50 m 50 m
Particle Reinforced Composite: Real Microstructure
Cut-out
FE-Mesh
Microstructure
MM-35
Al/15vol.%Al
2
O
3
Real Microstructure/Unit Cell:
Tensile Test after Thermal Loading
Strain [ ]
S
t
r
e
s
s

[
M
P
a
]
Experiment
Unit Cell
Real Microstruct.
2D-3D Comparison
MM-36
Al/Al
2
O
3
, Experiment and Simulation
tensile test
residual stresses due
to thermal loading,
f
ceramic
=15 %
Comparison: Experiment Simulation
MM-37
Micromechanical Matricity Model
S

Phase o
MM-38
Electron Energy Loss Imaging on
Extraction Replicas
Image processing steps for
determination of matricity
character, demonstrated for the
(white) Ag phase in a Ag/Fe
composite material
Electron Energy Loss Imaging Matricity Parameter
MM-39
Independence of f and M
f =variable, M =constant
f =constant, M =variable
MM-40
limit curve:
c
pl
=Ae
-B q
q
= triaxiality
c
pl
= plastic strain
0.0
0.2
0.4
0.6
0.8
1.0
1.2
1.4
1.6
1.8
2.0
l
o
k
a
l
e

p
l
a
s
t
i
s
c
h
e

V
e
r
g
l
e
i
c
h
s
d
e
h
n
u
n
g
0.9 1.0 1.1 1.2 1.3 1.4 1.5
Mehrachsigkeit des Spannungszustandes
Bereich ohne Schdigung
Schdigungsbereich
Schdigungsgrenzkurve
damage region
no damage
limit curve
Experimental Determination of the Damage
Material Parameters A and B
MM-41
Definition of Damage Parameter Curve
q
1
> q
2
MM-42
Definition of the Damage-Parameter D
Definition of the modified Rice&Tracey Damage-Parameter D
MM-43
.
.
( . . )
f
A e N N
o
o
o

= + +
0
0
0 45
1
0 086
0 2 0 15
0
0
Damage-Parameters A, B
from Unit Cell Calculations
q
c
pl
Damage-Parameters A, B = f(o
o
, f
0
, N)
Model
R
0
r
0
L
0
0.0 0.5 1.0 1.5 2.0 2.5
0.0
0.4
0.8
1.2
0.0 0.5 1.0 1.5 2.0 2.5
0.0
0.4
0.8
1.2

0.0 0.5 1.0 1.5 2.0 2.5
0.0
0.4
0.8
1.2
f
0
= o
0
=
0.01
0.002
0.001
0.03
210 MPa
70 MPa
481 MPa
20 MPa 0.1
0.15
0.2
N =
}
=
pl
pl
d e D
c
q
c
0
1
A
B
N = 0.1 o
0
= 481 MPa N = 0.1 f
0
= 0.01 f
0
= 0.01 o
0
= 210 MPa
o
ax
o
r, c
. .
. ln (ln ) .
N
B e f
N
e
o
o
= + + +
0 0
0
15
2 2 0 26
0 082 3
5
B
A
MM-44
Crack Path: Simulation and Experiment
Crack inside an Al/20vol.%SiC-Composite
Simulated Crack Path in the Microstructure
FEM-Model and Calculated Crack Path
Crack Path Simulation
MM-45
Artificial Quasi-Real Microstructures of Materials
Simulation of Crack Growth in Real Microstructure of Tool Steels
Simulation of Crack Growth in the Artificial Microstructures as a Basis to the
Optimal Design of Materials (some examples)
Microstructural Design of Tool Steels
Microstructural Design of Tool Steels
Carbide
Precipitates
MM-46
Macroscopic Failure of MMCs
Macroscopic Failure Simulation: Cohesive Surface Model
Experiment
Simulation (T =460 MPa)
n
AI/SiC(10%)
2000
1500
1000
500
0
0 100 200
F
o
r
c
e

[
N
]
Displacement [m]
MM-47
CT25 Specimen and
Decohesion Model Criteria
(s) T (s) (s)n (s) n (s) T
critical
n j ij i n
> =
MM-48
CT25 Specimen: Experiment
and Simulation (Decohesion Model)
MM-49
TPB specimen: Experiment
and Simulation (Decohesion Model)
large specimen: 100mm x 20mm x 20mm small specimen: 50mm x 10mm x 5mm
Al/20vol.%SiC - MMC
MM-50
Matrix
Cu
void with
particle
Initial state aged state
thermal aging
irradiation
5-15 m
5-15 nm
Material behaviour
Stress - Strain curve
Crack growth Aa
J
-
I
n
t
e
g
r
a
l
o
c
Material State - Material Behaviour
MM-51
Time and Length Scales for the System Fe/Cu
(nm) (m) (mm) (m)
Atomistics Materials Science Engineering
Nano Meso I Micro Meso II Macro
10
-9
10
-6
10
-3
10
0
m
TEM
APFIM/TAP
MC
Inverse Time Scale
y
d
h
s
ms
s
ns
ps
fs
MS, MD
Precipitates
Interfaces
Dislocation Theory
Russel&Brown
Damage
Mechanics
SEM, TEM,
EFTEM
J -Aa
F-COD
Experiment
Simulation
Strength Increase Ao
MM-53
Experimental and numerical investigations of two
material states of the material 15NiCuMoNb5 (WB36)
Crack growth resistance
Tensile and compressive yield curves
Load-crack opening relation
Notched tensile specimens (2mm and 8mm)
Fracture surface
Inclusions, Particle sizes
Performed FE-calclations
Multiscale Modelling (Part II)
Damage Mechanics of WB36
MM-54
Fractography (E60A)
M 50:1 M 3000:1
(15NiCuMoNb5)
MM-55
Tensile and Compressive Yield Curves
0
100
200
300
400
500
600
700
800
0.00 0.05 0.10 0.15 0.20 0.25
A111
A112
A113
15 NiCuMoNb 5
E60A and E60B
T - Direction
B111 B112
B113 T= 90C
E60A
E60B
S
t
r
e
s
s

o
/

M
P
a
Strain c / m/m
0
100
200
300
400
500
600
700
800
900
1000
1100
1200
0.0 0.1 0.2 0.3 0.4 0.5 0.6 0.7 0.8 0.9 1.0 1.1 1.2 1.3
15 NiCuMoNb 5
E60A and E60B
T - Direction
T= 90C
E60A
E60B
S
t
r
e
n
g
t
h

/
M
P
a
Shape Change / m/m
Tensile and Compression Curve of E60A and E60B (15NiCuMoNb5)
MM-56
Notched Tensile Specimens
0
10
20
30
40
50
60
70
80
90
100
0.0 0.2 0.4 0.6 0.8 1.0 1.2 1.4 1.6 1.8 2.0 2.2 2.4
15 NiCuMoNb 5
T= 90C
T - Direction
E60B
E60A
E60A and E60B
Notch radius 2 mm
0
10
20
30
40
50
60
70
80
90
100
0.0 0.2 0.4 0.6 0.8 1.0 1.2 1.4 1.6 1.8 2.0 2.2 2.4
15 NiCuMoNb 5
T= 90C
T - Direction
E60B
E60A
E60A and E60B
Notch radius 8 mm
Change of Cross Section
Change of Cross Section AD / mm
Results of the Notched Tensile Specimen
MM-57
Crack Growth Resistance Curves
0
50
100
150
200
250
300
350
400
450
500
0.0 0.5 1.0 1.5 2.0 2.5 3.0 3.5 4.0
15 NiCuMoNb 5
E60A and E60B
CT25 TL - Specimens
E60B
E60A
T=90C
J
-
I
n
t
e
g
r
a
l

/

N
/
m
m
Crack Growth Aa / mm
Crack Growth Resistance Curves at T = 90 C
MM-58
Cu-Precipitates
Frequency Distribution of Cu-Precipitates (E60A, E60B)
0
50
100
150
200
250
300
350
400
450
500
0 5 10 15 20 25 30 35 40 45 50
E60B
2023 Cu-Particles
D
max
- Distribution
15 NiCuMoNb 5
1321 Cu-Particles
E60A
0
50
100
150
200
250
300
350
400
450
500
0 5 10 15 20 25 30 35 40 45 50
E60B
2023 Cu-Particles
D
min
- Distribution
15 NiCuMoNb 5
1321 Cu-Particles
E60A
Particle Size / nm Particle Size / nm
F
r
e
q
u
e
n
c
y

o
f

P
a
r
t
i
c
l
e
s
MM-59
D
max
vs D
min
and Area Distribution of Cu-Precipitates (E60A, E60B)
D
min
/ nm
Particle Area / nm
2
N
u
m
b
e
r

o
f

P
a
r
t
i
c
l
e
s
0
10
20
30
40
50
60
70
0 5 10 15 20 25 30 35 40
E60A and E60B
2023 Particles
D
max
vs D
min
15 NiCuMoNb 5
E60A
E60B
1321 Particles
0
20
40
60
80
100
120
140
160
180
0 10 20 30 40 50 60 70 80 90 100
E60A and E60B
E60A: 1321 Particles
Area Distribution
15 NiCuMoNb 5
E60B: 2023 Particles
E60A
E60B
Cu-Precipitates
MM-60
FE-Discretization and Boundary Conditions of
CT-Specimen with I
c
= 0.1 mm (Rousselier Model)
Nodal Points
(QU8)
c
l
Elements
MM-61
Performed FE-Calculations
Specimen Shape
Calculation Particle Distance
Initial Void Volume
Standard Tensile Specimen axial-sym.
l
c1
= 0,05
l
c2
= 0,10
f
03
= 0,003
1
)
f
01
= 0,001 - f
03
= 0,003
2
)
Notched Tensile Specimen = 2 mm axial-sym.
l
c1
= 0,05
l
c2
= 0,10
f
01
= 0,001 - f
05
= 0,003
2
)
f
04
= 0,004 u. f
05
= 0,005
1
)
f
01
= 0,001 - f
05
= 0,005
2
)
Notched Tensile Specimen = 8 mm axial-sym.
l
c1
= 0,05
l
c2
= 0,10
f
01
= 0,001 - f
05
= 0,003
2
)
f
04
= 0,004 u. f
05
= 0,005
1
)
f
01
= 0,001 - f
05
= 0,005
2
)
CT-Specimen 2D / Plane Strain
l
c1
= 0,05
l
c2
= 0,10
l
c2
= 0,15
l
c2
= 0,20
f
01
= 0,001 - f
03
= 0,003
2
)
f
01
= 0,001 - f
03
= 0,003
2
)
f
03
= 0,003 - f
05
= 0,005
2
)
f
05
= 0,005
2
)
TPB-Specimen 2D / Plane Strain l
c2
= 0,10 f
02
= 0,002
2
)
SECT-Specimen 2D / Plane Strain l
c2
= 0,10 f
02
= 0,002
2
)
CCP-Specimen 2D / Plane Strain l
c2
= 0,10 f
02
= 0,002
2
)

1
) E60A

2
) E60A and E60B
MM-62
Yield Curves
Experimental and Calculated Technical Yield Curves
0
100
200
300
400
500
600
700
800
0.00 0.05 0.10 0.15 0.20 0.25 0.30
T= 90C
T - Direction
Tensile Specimen A111
Experiment
l
c2
= 0,1 mm
f
o1
= 0,001
f
o2
= 0,002
f
o3
= 0,003
FE-Calculations
15 NiCuMoNb 5
E60A
0
100
200
300
400
500
600
700
800
0.00 0.05 0.10 0.15 0.20 0.25 0.30
15 NiCuMoNb 5
E60B
T - Direction
Tensile Specimen B111
f
o1
= 0,001
l
c2
= 0,1 mm
Experiment
f
o2
= 0,002
f
o3
= 0,003
T= 90C
FE-Calculations
S
t
r
e
s
s

o
/

M
P
a
Strain c / m/m
Strain c / m/m
MM-63
Notch Radius 2 mm
L
o
a
d

F

/

k
N
Change of Cross Section AD / mm
L
o
a
d

/

k
N
Change of Cross Section AD / mm
Comparison of Experimental and Calculated Tensile Specimens,
Notch Radius 2 mm (E60A, E60B)
0
10
20
30
40
50
60
70
80
90
100
0.0 0.2 0.4 0.6 0.8 1.0 1.2 1.4 1.6 1.8 2.0 2.2 2.4
15 NiCuMoNb 5
T= 90C
T - Direction
Notch Radius 2
f
o1
= 0,001
l
c2
= 0.1 mm
Experiments
Fracture
f
o2
= 0,002
f
o3
= 0,003
f
o4
= 0,004
f
o5
= 0,005
FE-Calculations
E60A
0
10
20
30
40
50
60
70
80
90
100
0.0 0.2 0.4 0.6 0.8 1.0 1.2 1.4 1.6 1.8 2.0 2.2 2.4
15 NiCuMoNb 5
T = 90C
T - Direction
Notch Radius 2 mm
l
c2
= 0.1 mm
Experiments
FE-Calculations
f
o1
= 0.001
f
o2
= 0.002
f
o3
= 0.003
Fracture
f
o4
= 0.004
f
o5
= 0.005
E60B
MM-64
Notch Radius 8 mm
L
o
a
d

F

/

k
N
Change of Cross Section AD / mm
L
o
a
d

/

k
N
Change of Cross Section AD / mm
Comparison of Experimental and Calculated Tensile Specimens,
Notch Radius 8 mm (E60A, E60B)
0
10
20
30
40
50
60
70
80
90
100
0.0 0.2 0.4 0.6 0.8 1.0 1.2 1.4 1.6 1.8 2.0 2.2 2.4
15 NiCuMoNb 5
T= 90C
T - Direction
Notch Radius 8 mm
f
o1
= 0.001
Experiments
l
c2
= 0.1 mm
FE-Calculations
f
o2
= 0.002
f
o3
= 0.003
f
o4
= 0.004
f
o5
= 0.005
E60A
0
10
20
30
40
50
60
70
80
90
100
0.0 0.2 0.4 0.6 0.8 1.0 1.2 1.4 1.6 1.8 2.0 2.2 2.4
15 NiCuMoNb 5
T = 90C
T - Direction
Notch Radius 8 mm
l
c2
= 0.1 mm
Experiments
FE-Calculations
f
o1
= 0.001
f
o2
= 0.002
f
o3
= 0.003
f
o4
= 0.004
f
o5
= 0.005 E60B
MM-65
Load-Crack Opening Relation
L
o
a
d

F

/

k
N
Crack Opening COD / mm
L
o
a
d

/

k
N
Crack Opening COD / mm
Comparison of Experimental and Calculated Crack Opening Behaviour
for the CT-Specimen (E60A, E60B)
0
10
20
30
40
50
60
70
0.0 0.5 1.0 1.5 2.0 2.5
15 NiCuMoNb 5
E60A / T = 90C
CT25 TL - Specimen
Experiment
f
o1
= 0.001
l
c2
= 0.1 mm
f
o3
= 0.003
f
o2
= 0.002
a = 26.337 mm / W = 50.5 mm
a/W = 0.522
FE-Calculations
0
10
20
30
40
50
60
70
0.0 0.5 1.0 1.5 2.0 2.5
15 NiCuMoNb 5
E60B / T = 90C
CT25 TL - Specimen
Experiment
f
o1
= 0.001
f
o2
= 0.002
f
o3
= 0.003
l
c2
= 0.1 mm
FE-Calculations
a = 28.89 mm / W = 50.1 mm
a/W = 0.577
MM-66
Crack Growth Resistance and Variation
of Specimen Geometry
J
-
I
n
t
e
g
r
a
l

/

N
/
m
m
Crack Growth Aa / mm
J
-
I
n
t
e
g
r
a
l

/

N
/
m
m
Crack Growth Aa / mm
Crack Growth Resistances (E60A, E60B)
0
100
200
300
400
500
600
700
800
0.0 0.5 1.0 1.5 2.0 2.5 3.0 3.5 4.0
15 NiCuMoNb 5
E60A / T = 90C
a/W = 0.522 / W = 50.5 mm
l
c2
= 0.1 mm
f
o2
= 0.002
CT-Specimen
Experiment (CT-Specimen)
FE-Calculations
SECT-Specimen
a/W = 0.5 / W = 50 mm
CCP-Specimen
a/W = 0.5 / 2W=100 mm
TPB-Specimen
a/W = 0.5 / W = 50 mm
0
100
200
300
400
500
600
700
800
0.0 0.5 1.0 1.5 2.0 2.5 3.0 3.5 4.0
15 NiCuMoNb 5
T= 90C
l
c2
= 0.1 mm
f
o2
= 0.002
FE-Calculations
SECT-Specimen
a/W = 0.5 / W = 50 mm
CCP-Specimen
a/W = 0.5 / 2W = 100 mm
TPB-Specimen
a/W = 0.5 / W = 50 mm
E60B
Experiment (CT-Specimen)
CT-Specimen
a/W = 0.577 / W = 50.1 mm
MM-67
Crack Growth Resistance Curves
J
-
I
n
t
e
g
r
a
l

/

N
/
m
m
Crack Growth Aa / mm
J
-
I
n
e
t
g
r
a
l

/

N
/
m
m
Crack Growth Aa / mm
Comparison of Experimental and Calculated Crack Growth Resistance Curves
for the CT-Specimen (E60A, E60B)
0
100
200
300
400
500
600
0.0 0.5 1.0 1.5 2.0 2.5 3.0 3.5 4.0
15 NiCuMoNb 5
E60A / T = 90C
CT25 TL - Specimen
Experiment
f
o1
= 0.001
a = 26.337 mm / W = 50.5 mm
a/W = 0.522
l
c2
= 0.1 mm
f
o3
= 0.003
f
o2
= 0.002
FE-Calculations
0
100
200
300
400
500
600
0.0 0.5 1.0 1.5 2.0 2.5 3.0 3.5 4.0
15 NiCuMoNb 5
E60B / T = 90C
CT25 TL - Specimen
Experiment
f
o1
= 0.001
f
o3
= 0.003
f
o2
= 0.002
FE-Calculations
l
c2
= 0.1 mm
a = 28.89 mm / W = 50.1 mm
a/W = 0.577
MM-68
0
100
200
300
400
500
600
J
-
I
n
t
e
g
r
a
l

/

N
/
m
m
0.0 0.5 1.0 1.5 2.0 2.5 3.0 3.5 4.0
Crack Elongation A a / mm
Material 15 NiCuMoNb 5
States E60A and E60B
CT25 TL - Specimen
Experiments
FE-Simulations
l
c
= 0,075 mm
a = 28.89 mm / W = 50,1 mm
a/W = 0,577
f
o2
= 0,002
a = 26,337 mm / W = 50,5 mm
a/W = 0,522
State E60B
State E60A
T = 90C
Crack Growth Resistance Curves
MM-69
Volumes and Distances in Case
of Spherical Precipitates: f
o
, I
c
Plane D
max
[

m] D
min
[

m]
TS
E60A: 1.2 56.4
E60B: 1.2 73.6
E60A: 0.6 13.9
E60B: 0.6 10.0
LT
E60A: 1.2 60.5
E60B: 1.2 78.7
E60A: 0.6 16.0
E60B: 0.6 11.4
LS
E60A: 1.2 130.2
E60B: 1.2 87.5
E60A: 0.6 9.90
E60B: 0.6 10.3
From these data the initial void volume fraction f
o
and the mean
particle distance I
c
can be determined:
Plane f
o
[-] l
c
[mm]
TS
E60A: 0.6064 10
-3
E60B: 0.6486 10
-3
E60A: 0.049
E60B: 0.043
LT
E60A: 0.6849 10
-3
E60B: 0.6121

10
-3
E60A: 0.050
E60B: 0.044
LS
E60A: 0.6703 10
-3
E60B: 0.6439

10
-3
E60A: 0.053
E60B: 0.046
MM-70
Inclusions
Length/Width of Nonmetallic Inclusions (E60A, E60B)
0
20
40
60
80
100
120
140
160
180
0 5 10 15 20
E60A
1291 Particles
Relation D
max
to D
min
15 NiCuMoNb 5 LS-Plane
0
20
40
60
80
100
120
140
160
180
0 5 10 15 20
E60B
1628 Particles
Relation D
max
to D
min
15 NiCuMoNb 5 LS-Plane
D
min
/ m
D
m
a
x
/

m
D
min
/ m
Dmax
D
m
i
n
D Dmax D = mean + min
) ( / 2
D
max
D
m
i
n
D Dmax D = mean + min
) ( / 2
MM-71
MnS-inclusions are not spherical
Frequency Distribution of
Nonmetallic Inclusions
0
100
200
300
400
500
600
700
800
900
1000
0 5 10 15 20 25 30
E60A and E60B
1803 Particles
D
max
- Distribution
15 NiCuMoNb 5 LT-Plane
E60B
E60A
0
100
200
300
400
500
600
700
800
900
1000
0 5 10 15 20 25 30
E60A and E60B
1628 Particles
D
min
- Distribution
15 NiCuMoNb 5
LS-Plane
E60B
E60A
Particle Size / m
F
r
e
q
u
e
n
c
y
Particle Size / m
F
r
e
q
u
e
n
c
y
D
m
i
n
D
max
MM-72
Mechanism-based Strain Gradient Plasticity
(MSG) - Theory
Dislocation theory according to Taylor
Homogeneous Deformation:
Elasticity
Atomistic
Plasticity
b
G
2
Y
|
|
.
|
18

\
|
o
o =
l
( )
G S
Gb
m
f
y

+ =
c
=
(1),
p
G

b
1
r =
m = Taylor factor
q
p
= strain gradient
r = Nye Factor
0
G
=
( )
2 2 2 2
2 2
y
S
b G m
f
=
(in 1)
( )
p
2
y
2 2 2
2
y

b G m
r f m + o = = o
( )
p
2 2 2 2 2
y
2 2 2 2
y
2 2 2 2
2 2
y

b G m
b G m
r
b G m
f
Gb + =
m = 3,06 (Polycrystal)
r = 1,9 (Bending/Torsion)
( )
p 2
y
l f + =
Steel WB36
Strain
Small Inclusions
MM-73
Crack Growth Resistance for E60B
Elongated Particles taken into account, Improved evaluation software
15 NiCuMoNb 5
T = 90C, E60B
f
0
=0.13%
l
c
=0.1mm
MM-74
Numerically Derived Crack Resistant Curves
for Different Strength Increases
Crack Resistant Curves Worst Case
MM-75
Presipitation Induced Aging of Steels
From Atomistics to Macroscopic Behaviour
S
t
r
e
s
s
/
M
P
a
Monte Carlo Simulation Dislocation - Theory Damage Mechanics
Nano
Micro
Macro
Initial State Interaction
Dislocation Small Particles
Mechanical Behaviour
Void Formation Large particles
Aged State
Damage Behaviour
Temperature, Time
0 0.1
Strain / -
0.2 0.3
200
400
600
800
Aged State
Initial State
0
100
200
300
400
500
600
700
800
0.00 0.05 0.10 0.15 0.20 0.25
A111
A112
A113
15 NiCuMoNb 5
E60A and E60B
T - Direction
B111 B112
B113 T= 90C
E60A
E60B
S
t
r
e
s
s

o
/

M
P
a
Strain c / m/m
Micro
15 NiCuMoNb 5
T = 90C, E60B
f
0
=0.13%
l
c
=0.1mm
MC-76
Blank Page
MC-77
Prof. Dr. Siegfried Schmauder
IMWF, Universitt Stuttgart
Theory
Experimental background (TEM and SANS)
The System Fe-Cu
The System Fe-Cu-Ni-Mn
Monte Carlo Method
MC-78
Cu-alloyed steels for pipelines and component steels at
service temperatures of 300 - 340 C.
Alloying of Cu results in an increase of the yield stress.
After long time service: strengthening and ductility reduction
(embrittlement).
Reason: Newly formed Cu-precipitates at temperatures of T >
300 C.
Aim: Improved understanding of the (macroscopic) mechani-
cal properties of Cu-alloyed steels.
Methods: Atomistic simulation of the formation and growth of
precipitates.
Introduction and Motivation
Pipeline, 15NiCuMoNb5
Fracture
[G. Dobmann, 2003, J. Jansky,1993]
MC-79
Initial state Thermally aged state
(340 C, 57000 h)
TEM-Picture [F. Pan, H. Ruoff, 1996]
Results from SANS (Small Angle Neutron Scattering) -
investigations [D. Willer, G. Zies, 2001]:
Initial state: Cu-precipitates with a maximum size of
R = 2,79 nm.
Thermally aged state: New precipitates with a maxi-
mum of R = 1,29 nm are newly formed.
TEM-Pictures of Cu-Precipitates,
SANS-Investigations
---- 100 nm ---- 100 nm
Radius R / nm
R
a
d
i
u
s

d
i
s
t
r
i
b
u
t
i
o
n
Steel, 15NiCuMoNb5
MC-80
Beginning: appr. 1950, N. Metropolis, USA
Applications today:
Numerical mathematics: random walk, Schrdinger-eq.
Statistical mechanics: Master-eq., Transport-eq.
Atomistic Simulation: Gases, Liquids, Solids
Def.: Monte-Carlo-Method: A stochastic process will be
Simulated with the aid of random numbers (computer)
Monte-Carlo-Simulation: Model experiment on computer
Simultaneous example: Calculation of t
Distribute N random numbers:
Circle area:
Introduction, Monte-Carlo-Method
50 homogeneously distributed random
numbers in [0,1]
2
| | | | 1 , 0 1 , 0 e e y x
2
r A = t
N) ( insgesamt hlen Zufallsza #
nt Kreissegme im len Zufallszah #
4

=
=
t
N
10 3,2000000
100 2,9600000
1000 3,2040000
10000 3,1196000
100000 3,1390000
1000000 3,1460440
10000000 3,1415962
t
MC-81
Determinaton of arbitrarily bounded regions (Volumes)
e. g.: Evaluation of metallic sections (microstructure of steel
15NiCuMoNb5, Ferrit [bright] -Bainit [dark])
Question: How large ist the area of each phase? Border is
no explicit function.
One solution: Counting equal coloured voxels and
comparison with all voxels.
Monte-Carlo solution: Distributed random numbers across
the area, counting of random dots of same colour.
Comparison with all random dots. Advantage: Exactness
can be predetermined, no discretizaion error.
Introduction, Example: Metallic Cross Section
MC-82
{ } Mn Ni, Cu, Fe, ,
kT
E
exp
j
X
j
X
j
X
j
X
e
|
|
.
|

\
|
=
Crystal Lattice
Fixed bcc lattice
Periodic Boundary Conditions
Lattice occupied with Fe-, Cu-, Ni-, Mn-Atoms
And one vacancy (V).
Kinetic Model
Diffusion of atoms by thermally activated vacancy
mechanism and jump frequencies:
:
j
X
:
j
X
: E
j
X
: k
: T
Vibration frequencies
Jump frequencies
Activation energies
Boltzmann constant
Temperature
Atomistic Modelling
E
n
e
r
g
y
Distance
Fe-Atom Cu-Atom Vacancy
Fe
E
Cu
E

Fe Sp,
E
Cu Sp,
E
=> Kinetic Monte Carlo-Method
MC-83
( ) ( )
{ }
{ } Mn Ni, Cu, Fe,
Mn Ni, Cu, Fe,
n n E E
k
X
j
X
(V) Leerstelle der
Nachbarn 1.
4
1 k
1
k
VX
(1)
k
VX
Atoms -
j
X des
Nachbarn 2. und 1.
2
1 i
4
1 k
i
k
X
j
X
(i)
k
X
j
X
j
X Sp,
j
X
e
e
=

= = =

Activation energies are strongly dependent on the
local atomic arrangements and are calculated
separately for each change of atomic positions.
The activation energy is depending on:
Saddle point energy
Interatomic energies
Vacancy interaction energies
Occupation numbers
Activation Energies
j
X
E
j
X Sp,
E
( )
{1,2} i ,
i
k
X
j
X
=
( ) 1
k
VX

( )
{1,2} i , n
i
k
X
j
X
=
E
n
e
r
g
y
Distance
Based on broken bond-Model [F. Soisson, G. Martin, 1996]
Vacancy
1. and 2. neighbours
of the X
j
-atoms
1. neighbours of the
vacancy (V)
MC-84
Contribution of binding energies
on first and second nearest neighbours:
( )
( )
2

1
j
X
j
X
2
j
X
j
X
=
8 z
1
=
6 z
2
=
First neighbours
Second neighbours
j
X coh,
E
( ) ( )
,
2
j
X
j
X
2 1
j
X
j
X
1
j
X coh,

2
z

2
z
E =
( )
( )
2 1
j
X coh,
2
j
X
j
X
2 1
j
X coh,
1
j
X
j
X
z 2z
2E

z 2z
4E

=
+

=
Assumption:
{ } Mn Ni, Cu, Fe, X
j
e
( ) 1
j
X
j
X

( ) 2
j
X
j
X

Distance
Calculation of interatomic energies
( ) i
j
X
j
X

Binding Energies
MC-85
The mixing energy is defined when taking first and
second nearest neighbours into account:
Calculation of interatomic energies
( ) i
k
X
j
X

: 0
k
X
j
X
<
: 0
k
X
j
X
=
: 0
k
X
j
X
>
System has tendency to from
precipitates
Ideal mutual solubility of atoms
and
System possesses tendency to
form ordered structures
k
X
j
X

( ) ( ) ( )
( ) ( ) ( )
|
|
.
|

\
|
+
=
|
|
.
|

\
|
+
=
+
+
2 1
k
X
j
X
2
k
X
k
X
2
j
X
j
X
2
k
X
j
X
2 1
k
X
j
X
1
k
X
k
X
1
j
X
j
X
1
k
X
j
X
z 2z
2

2
1

z 2z
4

2
1

( ) ( ) ( )
( )

=
+ =
2
1 i
i
k
X
j
X
i
k
X
k
X
i
j
X
j
X
i
k
X
j
X
2
2
z

Assumption:
( )
( )
2

1
k
X
j
X
2
k
X
j
X
=
j
X
k
X
Mixing Energies
MC-86
The saddlepoint energy is determined by the vacancy migration energy in
pure metals ( concentration of atom species Fe, Cu, Ni, Mn).
( ) ( )
1,2 i ,
i
j
X
k
X
i
k
X
j
X
= =
Fe Debye,
j
X
=
Calculation of the vacancy interaction energy from the binding
energy and the vacancy formation energy
( ) 1
j
VX

Symmetrical model:
Vibrational frequencies:
Vacancy interaction energies, saddlepoint energies
j
X coh,
E
F
j
X V,
E
Simplyfying assumptions for the system Fe-Cu-Ni-Mn:
(= typ. vibrational frequencies of the atoms)
( )
( ) { } Mn Ni, Cu, Fe, , /z E - E
j
X
1
j
X coh,
F
j
X V,
1
j
VX
e =
M
j
X V,
E
( )
( )
( ) ( )
( )

=
+ + + =
4
1 k
2
k
X
j
X 2
1
k
X
j
X 1 k
1
j
VX 1
M
j
X V,
j
X Sp,
z 1 z c z E E
: c
k
j
X Sp,
E
Vacancy Interaction Energy
MC-87
Material Data
Binding energy Fe E
coh,Fe
4,28 eV [Kittel]
Binding energy Cu (in Fe) E
coh,Cu
4,28 eV as for Fe
Binding energy Ni (in Fe) E
coh,Ni
4,28 eV as for Fe
Binding energy Mn (in Fe) E
coh,Mn
4,28 eV as for Fe
Mixing energy Fe-Cu e
FeCu
-0,49 eV calculated with [Liu]
Mixing energy Fe-Ni e
FeNi
-0,02 eV calculated with [Liu]
Mixing energy Fe-Mn e
FeMn
-0,17 eV calculated with [Liu]
Mixing energy Cu-Ni e
CuNi
-0,05 eV calculated with [Liu]
Mixing energy Cu-Mn e
CuMn
-0,00 eV calculated with [Liu]
Mixing energy Ni-Mn e
NiMn
+0,32 eV calculated with [Liu]
Vacancy formation energy Fe E
F
V,Fe
1,60 eV [Landolt-Brnstein (LB)]
Vacancy formation energy Cu E
F
V,Cu
1,60 eV as for Fe
Vacancy formation energy Ni E
F
V,Ni
1,60 eV as for Fe
Vacancy formation energy Mn E
F
V,Mn
1,60 eV as for Fe
Vacancy migration energy Fe E
M
V,Fe
0,90 eV, 1,20 eV calculated with [LB]
Vacancy migration energy Cu (in Fe) E
M
V,Cu
0,90 eV calculated with [Schick]
Vacancy migration energy Ni (in Fe) E
M
V,Ni
0,90 eV calculated with [LB]
Vacancy migration energy Mn (in Fe) E
M
V,Mn
0,90 eV calculated with [LB]
Diffusion constant Fe D
0,Fe
2,0110
-4
m
2
/s [Landolt-Brnstein]
Diffusion constant Cu D
0,Cu
2,1610
-4
m
2
/s calculated with [Schick]
Diffusion constant Ni D
0,Ni
1,4010
-4
m
2
/s [Landolt-Brnstein]
Diffusion constant Mn D
0,Mn
1,4910
-4
m
2
/s [Landolt-Brnstein]
Lattice constant Fe a 0,287 nm [Kittel]
Debye-Frequency Fe v
Debye,Fe
8,7010
12
1/s [Landolt-Brnstein]
MC-88
Activation Energies for Fe-Cu
Fe
0 1 2 3 4 5 6
0 1,20 1,18 1,16 1,14 1,12 1,09 1,07
1 1,16 1,14 1,12 1,09 1,07 1,05 1,03
2 1,12 1,09 1,07 1,05 1,03 1,00 0,98
3 1,07 1,05 1,03 1,00 0,98 0,96 0,94
4 1,03 1,00 0,98 0,96 0,94 0,92 0,89
5 0,98 0,96 0,94 0,92 0,89 0,87 0,85
6 0,94 0,92 0,89 0,87 0,85 0,83 0,80
7 0,89 0,87 0,85 0,83 0,80 0,78 0,76
( ) 2
FeCu
n
Activation energy for one Fe-Atom (in
eV) in dependence of the occupation
numbers and
( ) 1
FeCu
n
( ) 1
FeCu
n
( ) 2
FeCu
n
MC-89
Cu
0 1 2 3 4 5 6
0 0,90 0,92 0,94 0,96 0,99 1,01 1,03
1 0,94 0,96 0,99 1,01 1,03 1,05 1,07
2 0,99 1,00 1,03 1,05 1,07 1,10 1,12
3 1,03 1,05 1,07 1,10 1,12 1,14 1,16
4 1,07 1,10 1,12 1,14 1,16 1,19 1,21
5 1,12 1,14 1,16 1,19 1,21 1,23 1,25
6 1,16 1,19 1,21 1,23 1,25 1,27 1,30
7 1,21 1,23 1,25 1,27 1,30 1,32 1,34
( ) 2
CuCu
n
( ) 1
CuCu
n
Activation energy for one Cu-Atom (in
eV) in dependence of the occupation
numbers and
( ) 1
CuCu
n
( ) 2
CuCu
n
Activation Energies for Fe-Cu
MC-90
1
8
1 i
i MC
t

=
|
.
|

\
|
=

( )
3
sim V,
L 2 1/ c =
( ) ( ) kT eV/ 1,6 exp 280 c
real V,
=
MC
real V,
sim V,
real
t
c
c
t
|
|
.
|

\
|
=
1. Vacancy is surrounded by 8 neighbouring
atoms. For each atom it holds:
Simulation of activation energy
Simulation of the jump frequencies
2. Then selection of a jump by a random number
i
I
Monte Carlo-Time (one vacancy jump):
Vacancy concentration in the simulation:
Vacancy concentration in reality:
Time correction:
Monte-Carlo Simulation,
Residence Time Algorithm
3. Performance of the jump and atoms exchange their
positions. Vacancy is on new position.
Time scale
Monte Carlo Simulations
Random number in
MC-91
Ternary Systems
t1 t2 t3
t1 t2 t3
Zoom and cut
through the
precipitates
(a) Superlattice
(b) coated
Variation of the mixing energies enables the formation of
(a) precipitates with superlattices (upper row)
(b) coated precipitates (lower row)
MC-92
t = 0 t = 8 days t = 71 days t = 141 days t = 213 days
Edge length: L = 9 nm (32 a),
65536 lattice positions,
T = 400 C, 1% Cu (655 atoms),
99% Fe.
Mechanisms of Precipitation,
Simulation for T = 673 K (400 C)
Diffusing Cu-atoms spontaneously form a nucleus: This nucleus can
grow or dissolve.
Atoms dissolved in the matrix can move to the existing precipitates.
Cu-atoms dissolve from existing precipitates and move into the
matrix.
Coagulation of precipitates: Two precipitates combine and coagulate
to form a larger precipitate.
MC-93
Edge length: 9 nm,
65536 lattice positions,
T = 400 C, 1% Cu (655
atoms), 99% Fe.
Mechanisms of Precipitation,
Simulation for T = 673 K (400 C)
MC-94
Dodecahedral Precipitates
MC-95
Ostwald-Ripening: An system minimizes ist
free energy by interface reduction.
Dissolution of small particles
Growth of large particles
Classical description of Ostwald-ripening by
Lifshitz, Slyozov und Wagner (LSW). Time
dependent development of an average particle
radius as:
( )
0 LSW 0
3 3
t - t K ) (t R (t) R =
: Coarsening rate
Simulation for T = 773 K (500 C),
Ostwald-Ripening
Edge length: 36 nm (128 a),
4.194.304 lattice positions, T = 500 C,
9% Cu (377.487 atoms), 91% Fe.
t = 0 t = 9 hours t = 6 days t = 18 days t = 45 days
LSW
K
MC-96



Radii Distribution, Comparison
Simulation - LSW
t = 9 hours t = 6 days
t = 18 days t = 45 days
Radius / a Radius (in units of a = 0,287 nm)
Radius / a Radius / a
N
u
m
b
e
r

o
f

p
r
e
c
i
p
i
t
a
t
e
s
N
u
m
b
e
r

o
r

p
r
e
c
i
p
i
t
a
t
e
s
N
u
m
b
e
r

o
f

p
r
e
c
i
p
i
t
a
t
e
s
N
u
m
b
e
r

o
f

p
r
e
c
i
p
i
t
a
t
e
s
Green: LSW-Distribution
Assumptions/Prerequisites:
Isothermal diffusion
Cu-conc. very small
Nucleation rate = 0
Red: Simulation
Blue: Average radius
Average radius: 4.331 a = 1.24 nm
Maximum radius: 6.9 a = 1.98 nm
Number of precipitates: 476
Average radius: 2.81 a = 0.81 nm
Maximum radius: 4.9 a = 1.4 nm
Number of precipitates: 1732
Average radius: 5.43 a = 1.56 nm
Maximum radius: 7.9 a = 2.27 nm
Number of precipitates: 244
Average radius: 6.37 a = 1.83 nm
Maximum radius: 9.7 a = 2.78 nm
Number of precipitates: 151
MC-97
Radii Distributions, Distance Distributions,
Pair Correlation Functions
Precipitation states developed in the simulation
can be characterized by (time dependent):
Radii distributions
Distance distributions to nearest neighbours
Pair correlation functions
Radius / a
#

P
r
e
c
i
p
i
t
a
t
e
s
Distance r / a
D
i
s
t
a
n
c
e
d
i
s
t
r
i
b
u
t
i
o
n
Distance r / a
P
a
i
r

c
o
r
r
e
l
a
t
i
o
n

f
u
n
c
t
i
o
n

g
(
r
)
t
1
= 9 hours
t
2
= 6 days
t
3
= 18 days
t
4
= 45 days
t
1
= 9 hours
t
2
= 6 days
t
3
= 18 days
t
4
= 45 days
g (r) after 5*10
9
MCS (t
1
= 9 hours)
MC-98
The time law for Ostwald ripening provides coarsening rates K
LSW
for the precipitates:
/s nm 10 1,50 K
nm 1,09 (0) R
3 6
LSW

=
=
Ostwald Ripening
t K (0) R (t) R
LSW
3 3
=
Time t / 10
6
s
Result: Determination of the coarsening rate K
LSW
using Monte Carlo simulations.
R
3
(
t
)

/

a
3
for Fe-9%Cu, 500 C
}
Adjusted parameters:
(with a=0.287 nm)
K
LSW
=1.5*10
-6
nm
3
/s
R(t
0
)=1.09 nm
MC-99
Section from the Fe-Cu phase
diagram. Solubility of Cu in Fe:
0,536 at.% at 700 C
0,023 at.% at 400 C
Simulation: A -> B -> C -> D
Edge length: 36 nm (128 a)
4.194.304 lattice positions, T = 700 C
1% Cu, 99% Fe
Simulation for 973 K, 673 K (700 C, 400 C)
t = 1 s, T = 700 C t = 10 s, T = 700 C
After 10 s: 19 precipitates with radii of 1,5 nm,
0,5 % Cu-atoms dissolved in the matrix (marked in green)
T
e
m
p
e
r
a
t
u
r
e

T

/

K
Cu-Concentration / at. %
MC-100
t
1
= 140 h
Dissolved Cu-atoms (marked green) form new precipitates.
Large precipitates grow on cost of small ones (Ostwald ripening).
Small precipitates dissolve.
Simulation for 973 K, 673 K (700 C, 400 C),
Radii Distribution
t
2
= 1933 h t
3
= 4504 h t
4
= 9680 h (403 days)
Radius / a
#

P
r
e
c
i
p
i
t
a
t
e
s
Radius / a Radius / a Radius / a
#

g
e
n
#

g
e
n
#

g
e
n
MC-101
0
c
0
ppt
0
c
2
0
ppt
1
2
1
3/4
2
2
1
r
r
log
r
r
log
r
r
log E
r
r
log E
E
E
mit ,
E
E
1
D
Gb

2,5
+ =
|
|
.
|

\
|
|
|
.
|

\
|
=
=

GPa 83 G
r 1000 r
b 2,5 r
0,248nm b
0,6
E
E
0 c
0
2
1
=
=
=
=
=

1/2
ppt
f r D

=
Precipitation Strengthening in Fe by Cu-precipi-
tates (precipitates are softer than the matrix).
G = Shear modulus of the matrix
E
oo
= Energy per length of the dislocation ...
E
1,2
= ...in the matrix (1) and in the precipitate, resp. (2)
b = Burgers-vector of the dislocation
r
ppt
= Radius of the precipitate
r
c
,r
0
= External and internal cut-off radius
D = Distance between the precipitates
Assumption: homogeneously distributed
precipitates:
f: atom concentration of Cu
For the system Fe-Cu validated values:
Russel-Brown-Model, Strength Increase
(Taylor-Factor)
MC-102
Strength increase according to Russel &
Brown for f = 0,5 % Cu and f = 1,0 % Cu.
The sequence t
0
-> t
1
-> t
2
-> t
3
-> t
4
corresponds to the simulation.
Strength Increase according to Cu Precipitates
Experimental data from ave-
raged hardness measurments
for steel 15NiCuMoNb5 after
tempering at 400 C.
Simulation Experiment
1 % Cu 0,64 % Cu+foreign atoms
Infinitely fast Finite cooling time
cooling
Result:
Experiment and Simulation provide the same value
of maximum strength increase (110 MPa)
Radius r
ppt
/ nm
Time t / h
A
o
/

M
P
a
A
o
/

M
P
a
Simulation (Time scale reduced by
a factor of 3)
WB36, experiment
MC-103
The precipitate is nearly spherical (Radius 5,7 nm). A cut
through the center of the precipitate in the {100}-plane.
Concentration of atom species in
dependence of the distance from
the center of gravity of the
CuMnNi precipitate.
Experimental confirmation by APFIM/TAP (Atom Probe Field Ion Microscopy /
Topographic Atom Probe) [R. Kirchheim, Al-Kassab, 2003].
Coated Structure of the Precipitate
Cu
Ni
Mn
C
o
n
c
e
n
t
r
a
t
i
o
n
Distance from the center of gravity
/ nm
Result: The precipitate consists of a Cu core, which is covered
by a layer of Ni and Mn.
Simulation:
MC-104
t
0
= 0 t
1
= 30 y t
2
= 60 y t
3
= 180 y
t
0
= 0
t
1
= 30 y t
2
= 60 y t
3
= 180 y
t
0
= 0
t
1
= 30 y t
2
= 60 y t
3
= 180 y
Simulation for 270 C: Precipitates
form very slowly. After 180 years: few,
very small nuclei have formed (R = 0.4
nm).
Simulation for 300 C: Precipitates
form more rapid. After 180 years:
precipitates with radii of 0.8 nm exist.
Simulation for 330 C: Precipitates
form very fast. After 30 years: precipi-
tates with radii of 1.3 nm have formed.
Time Dependence of Precipitation
(T = 270 C, 300 C and 330 C)
0,176 % Cu, 1,123 % Ni, 1,016 % Mn
KS02:
MC-105
The function (t) is a measure for the amount of
Cu forming precipitates.
1,5 n s,
08
10 7,5 t : K 603 T for
1,5 n s,
09
10 5,8 t : K 573 T for
1,5 n s,
10
10 4,1 t : K 543 T for
= = =
= = =
= = =
( )
( ) ( )
( ) ( )
( )

|
.
|

\
|
=
=
=
=
n
m
Cu
m
Cu
m
Cu
m
Cu

t
exp 1 t
c 0 t c
t c 0 t c
t
(t) follows a Johnson-Mehl-Avrami (JMA)-law
with an exponent of n = 1,5.
Time Dependence of Precipitation
F
u
n
c
t
i
o
n

(
t
)
Time t / s
Result: A temperature increase of 10 K results
in twice the velocity for precipitate formation!
(vant Hoff Law)
MC-106
Simulation for 573 K (300 C)
Box size: 18 nm (64 a),
N = 2 x 64
3
= 524 288 lattice positions
1,0 at.% Cu
1,0 at.% Ni
1,0 at.% Mn
After 3 years: Many small precipitates, then
Ostwald ripening.
After 9550 years: Few large precipitates.
Typical computation times:
For a 1 GHz-processor: 10
10
MCS in 24 h
(1 MCS = 1 vacancy jump).
Computation time here: 33 days
10
8
MCS, (t = 3 y) 0 MCS, (t = 0) 10
9
MCS, (t = 25 y)
10
10
MCS, (t = 254 y) 10
11
MCS, (t = 2754 y) 3,310
11
MCS, (t = 9550 y)
Time Dependence of Precipitation
MC-107
Time dependent development of the
average radius of the precipitates
The function (t) for temperatures between
273 K und 773 K.
Example.: Cu fully precipitated, i.e. (t) = 1:
at 373 K (100 C): t = 10
12
years
at 773 K (500 C): t = 10 hours
Time t / s
Zeit t / s
F
u
n
c
t
i
o
n

(
t
)
M
e
a
n

r
a
d
i
u
s

R
(
t
)

/

a
M
e
a
n

r
a
d
i
u
s

R
(
t
)

/

n
m
Age of the univers
25 y. 2754 years 9550 years
:
Time Dependence of Precipitation
MC-108
Summary
The diffusion of atoms was modelled and simulated based on a thermally activated
vacancy mechanism for Fe-Cu and Fe-Cu-Ni-Mn.
Results for the system Fe-Cu:
Detailed insight into the kinetics and mechanisms of precipitation formation.
Simulation of Ostwald ripening: LSW- und simulated radii distributions are similar,
simulation of the coarsening rate.
Simulation of the strength increase due to Cu- precipitates according to the theory of
Russel&Brown.
Results for the system Fe-Cu-Ni-Mn:
The shell structure was found for CuNiMn-precipitates as well as the time
dependence of precipitation.
Future work
Simulations of diffusion in further systems (e.g., CuFeMnSi, FeSiCrC).
Extension of the program for fcc lattices and interstitial diffusion mechanism.
Summary an Future Work
MC-109
t = 0 t = 1 h t = 10 h
Segregation of P- und C-Atoms at a grain boundary in Fe
Simulation of precipitate populations
2*10
10
MCS (t = 1 s), T=700C 7*10
10
MCS (t = 10 s), T=400C
P-Segregation at Grain Boundaries
MC-Applications
MD-111
Prof. Dr. Siegfried Schmauder
IMWF, Universitt Stuttgart
Theory
EAM Potentials
Frenkel Defects
Interaction between dislocations and phase boundaries
Molecular Dynamics (Part I)
MD-112
Macro
(Mechanics)
Electrons
(Bonding)
Atoms
(Cohesion)
Microstructure
(Micro Cracking)
Specimen
(Controlled Failure)
Component
(Integrity)
Micro
(FEM)
Nano
(MD)
Femto
(ab initio)
Macro
(FEM)
Materials Science
(bottom-up-approach)
Theory
MD-113
Molecular Dynamics (MD) Simulations
Crystal is considered as a system of classical
point particles.
Numerical integration of Newtons equations
of motion
i
i
x
E
F

c
c
=
Interatomic
Forces:
MD-114
EAM Potentials
) (
2
1
) (
,

+ =
j i
ij ij i
i
i
r F E |
) (
ij
i j
ji i
r

=
=
j
i
ij
r
Embedding part Pair potential part
Local electron density
Embedded Atom Method Potentials
MD-115
Ideal Lattice
One Fe atom
replaced by a void
One Fe atom
replaced by a H atom
Fe-Lattice
(1 1 0)
(1 -1 0)
Not deformed
deformed
(36%)
Hydrogen Embrittlement, Mechanism 1:
Weakening of Bonds
MD-116
Edge Dislocation Movement
(I 0) slip plane, Burgers Vector [ I I I ]
MD-117
Dislocation Movement
MD-118
Time [ps]
w/o H
1 H-atom (substitutional)
1 H-atom (interstitial)
4 H-atoms (along dislocation line)
4 H-atoms (distributed at the
dislocation core)
H-atoms
Hydrogen Embrittlement: Mechanism 2:
Dislocation Pinning
MD-119
H-atoms
4H-atoms 0 K
4H-atoms 300 K
4H-atoms 600 K
Time [ps]
X
-
p
o
s
i
t
i
o
n

o
f

t
h
e

d
i
s
l
o
c
a
t
i
o
n

[
0
,
1

n
m
]
Time [ps]
w/o H
1 H-atom (substitutional)
1 H-atom (interstitial)
4 H-atoms (along dislocation line)
4 H-atoms (distributed at the
dislocation core)
H-atoms
Hydrogen Embrittlement: Mechanism 2:
Dislocation Pinning
MD-120
Simulation of Internal Stresses
Purpose: Simulation of internal stresses based on atomic
structural models and interatomic potentials
Study of influence of atomic defects (voids, dislocations, lattice
defects, dopant atoms) on internal stresses
Chance to predict failure under external load
Practical application: Ni/Ni
3
Al-superalloys
MD-121
Internal Stress in a Carbide Multilayer
System during Indentation
Simulation of Internal Stresses
0 5 10 15 20 25
0
2
4
6
8
10
12
14
16
18
20
X-Achse [nm]
z
-
A
c
h
s
e

[
n
m
]
-2E6
-1,7E6
-1,4E6
-1,1E6
-8E5
-5E5
-2E5
1E5
4E5
7E5
1E6
1,3E6
1,6E6
1,9E6
2,2E6
2,5E6
2,8E6
3,1E6
3,4E6
3,7E6
4E6
0 5 10 15 20 25
0
2
4
6
8
10
12
14
16
18
20
x-Achse [nm]
z
-
A
c
h
s
e

[
n
m
]
-2E6
-1,7E6
-1,4E6
-1,1E6
-8E5
-5E5
-2E5
1E5
4E5
7E5
1E6
1,3E6
1,6E6
1,9E6
2,2E6
2,5E6
2,8E6
3,1E6
3,4E6
3,7E6
4E6
MD-122
Internal Stresses in Ni / Ni
3
Al
Superalloys with Atomic Defects
Simulation of Internal Stresses
Bright gray: Ni
Dark gray: Al
MD-123
Molecular Dynamics: Simulation of
Internal Stresses
MD-124
Nanosimulation of the Interaction between
Edge Dislocations and Obstacles (Precipitates)
Nanosimulation
MD-125
EAM Potentials
Fe: G. Simonelli, R. Pasianot, E. Savino: Mat. Res. Soc. Symp. Proc., 291 (1993) 567
Cu: A. F. Voter: Los Alamos Unclassified Technical Report #93-3901, 1993
Fe-Cu: M. Ludwig, D. Farkas, D. Pedraza, S. Schmauder: Modelling and Simulation in
Material Science and Engineering, 6 (1998) 19
Fe-Ni: C. Vailhe, D. Farkas: Mat. Sci. Eng. A 258 (1998) 26
Cu-Ni: D. Farkas, J. Clinedist: Mat. Res. Soc. Symp. Proc. 457 (1997) 315
Molecular Dynamics Software
Program IMD, developed at the Institut fr Theoretische und Angewandte Physik
(ITAP) at the University of Stuttgart, Germany.
Capable of Parallel Processing. Set up a world record in 1997 for a model built of
1.2*10
9
atoms, improved to 5.2*10
9
atoms at a later time
Software and EAM Potentials
MD-126
EAM-Potentials
EAM-Potentials (EAM=Embedded Atom Method)
Fe-Fe EAM-Potential
Cu-Cu EAM-Potential
Fe-Cu EAM-Potential
M. S. Daw, M. I. Baskes, Embedded atom method: Derivation and application to impurities, surfaces
and other defects in metals, Phys. Rev. B, Vol. 29, No. 12 (1984), pp. 6443-6453
MD-127
( ) ( )
( )
( ) ( )
( )

s s + +
s

=
= u
=
+ u =

=
=
=
) ( : ) (
) ( :
) exp(
) (
2 1
2
2 1 0
2
2
1
4
1
3
2
1
x x x x h x h h x x
x x
x
x
x z H z x a x
R
F R E
a
i
i
i i
ij
i j
a
i
i
i
j i
ij tot
|

Fe-Fe EAM-Potenital
Param. Experiment Calculated
a0 0.2866 nm 0.2876 nm
Ecoh 4.28 eV 4.28 eV
c11 241 GPa 248 GPa
c12 143 GPa 152 GPa
c44 118 GPa 113 GPa
Ev,for 1.8 eV 1.6 eV
Adjusted to: lattice parameter a0,
cohesive energy Ecoh,
elastic constants cij,
vacancy formation energy EV,for
G. Simonelli, R. Pasianot, E. J. Savino, Mat. Res. Soc. Symp. Proc., 291 (1993) 567
MD-128
( ) ( )
( )
( )
( )
( )
r r a
M
R r
M
ij
i j
a
i
i
i
j i
ij tot
e e r
D e D r
R
F R E
M M
| |
o

2 9 6
2
2
1
2
1 ) (

=
=
+ =
= u
=
+ u =

A. F. Voter, Los Alamos Unclassified Technical Report #93-3901, 1993
Param. Experiment Calculated
a0 0.3615 nm 0.3615 nm
Ecoh 3.54 eV 3.54 eV
c11 176 GPa 180 GPa
c12 125 GPa 122 GPa
c44 82 GPa 82 GPa
Ev,for 1.3 eV 1.3 eV
Adjusted to: lattice parameter a0,
cohesive energy Ecoh,
elastic constants cij,
vacancy formation energy EV,for
Cu-Cu EAM-Potential
MD-129
Fe-Cu EAM-Potential
( ) ( )
( ) ( )
( )
( ) ( ) ( ) fx e dx c bx a
R
F R E
F with r and r
Cu Fe FeCu
ij
i j
j
i
i
i
j i
ij tot
l
Cu Fe
+ u + + u = + u
=
+ u =
= u u

=
=
2
1
) (
0 ) ( :
2
1
0

M. Ludwig, D. Farkas, D. Pedraza, S. Schmauder, Modelling and Simulation in Material Science and
Engineering, 6, pp. 19-28 (1998)
Point defects in Fe, periodic
boundary conditions, constant
volume, 686 atoms
x=0...1. Parameter: a=1.0, b=4.7, c=0.99, d=4.095, e=1.0, f=4.961
Param. Experiment Calculated
EV 1.8 eV 1.6 eV
ECu 1.233 eV 1.236 eV
EV-Cu 0.14 eV 0.18 eV
E2Cu 0.19 eV
Ek(2) 0.05 eV 0.01 eV
b
b
b
MD-130
Small Cu precipitate in Fe matrix,
coherent
Large Cu precipitate in Fe matrix,
becoming unstable
Cu Precipitates in Fe Matrix
MD-131
High Resolution Electron Microscopy: Cu Precipitate in Fe Matrix
HRTEM image of a twinned 9R copper precipitate in an Fe-Cu specimen. The angle o
between the (009)
9R
basal and (114)
9R
twin planes is 61 ;
R. Monzen, M. Iguchi, M.L. Jenkins, Phil. Mag. Let. 80 (2000) 137.
Cu Precipitate
MD-132
Simulation Model
Simulation model of an Fe single crystal
with uniaxial tensile load
MD-133
The X
i
- Y
i
(i=1,2,...,5) planes for five crystal orientations in bcc-Fe
Crystal Orientations
MD-134
Atomic configuration for orientation No. 1 with free boundary conditions at strain=0.24
Plastic Deformation during External Straining
MD-135
Atomic Arrangement, Orientation 3
Atomic arrangement for crystal orientation No. 3 with free boundary conditions
(a) strain = 0.136; (b) strain = 0.48
Twinning
MD-136
Example for Void Formation (Other Direction)
(a) (b)
Atomic configurations for orientation No. 5 with periodic boundary conditions:
(a) strain=0.144; (b) strain=0.16
Void Formation
MD-137
Stress - Strain curves for D=20, H=26 and different crystal orientations, periodic boundary conditions
Stress-Strain-Curves
Orientation 1
Orientation 2
Orientation 4
Orientation 5
Orientation 3
MD-138
Strain
Stress-Strain-Diagram
Voided Material
MD-139
Y
O X
c=0.152
c=0.213
c=0.229
c=0
X
X
X
X
X
X X
X
X
X
X X
X
X
X X
X
X
X
X
Atomic Structure during Deformation; 20 Frenkel Defects
Frenkel Defects
MD-140
Dependence of o(c) on Frenkel Defects,
Orientation 1
Stress-Strain-Curves
ideal lattice
1 Frenkel
defect
20 Frenkel
defects
5 Frenkel
defects
MD-141
Hideyuki INOUE. Yasuhiro Akahoshi and Shoji Harada
Fig. 1: Initial configuration of single crystals
with random orientation.
Fig. 2: Energy distribution of analysed body. (The light
and the shaded positions show atoms with low and high
potential energy, respectively. The encircled number
indicatesconsecutivenumber of sub-grains)
Fig. 3: Tensile stress versus total strain up to 2%.
Model Fepolycrystal
Temperature Relaxation
Tensileproblem
300K 100K.
300K 500K.
700K
Number of atoms Relaxation
Tensileproblem
794S
7306
Mass of atom 9.273588x10
-26
kg
Timestep 1 .0 fs
Numerical integration
of equation
Verlet'smethod
Potential Morsetype
potential Stain rate 1.0x l.0
-1
/ step
Step number for
calculation
Relaxation
Tensileproblem
4.0x10
4
2.0xl0
2
Total strain 20.0%
Boundary conditions
Periodic B. C.
Fixed B. C.
X1 direction
X2 direction
Strength of Nanocrystalline versus Single Crystalline Metal
Nanocrystalline versus Single Crystalline Metal
Analysis conditions
SC
PC
MD-142
Simulation of Cycle- and Temperature-
Dependence of Failure
Comparison of deformation state
at several temperatures.
Relation between stress amplitude
and number of cycles to failure.
Process of crack initiation and growth at 300 K
Relationship between tensile stress and
total strain at several temperatures.
700K
100K
Initial state
c
2
= 6.2% (defect generation)
c
2
= 6.4%
100 K
300 K
500 K
700 K
c
2
= 6.2%
MD-143
Schematic representation of a section through the sample, showing the initial position
of the edge dislocations and the Cu atoms (grey).
The interaction between a moving edge dislocation in an Fe crystal and a Cu-
precipitate is investigated by molecular dynamics (MD) calculations.
In the absence of external stresses, two edge dislocations with the same slip
plane and opposite Burgers vectors within a perfect Fe crystal lattice are
investigated.
Initial Positions of the Edge Dislocations
Nanosimulation of the Interaction between Edge
Dislocations and Obstacles (Precipitates)
MD-144
Detailed Structure of one of
the Dislocation Cores
Detailed structure of one of the dislocation
cores during dislocation migration through
the obstacle.
Fe atoms yellow, Cu atoms grey.
The distance along the z-axis between the
upper and the bottom plane is
6 x 0.176 nm = 1.056 nm
MD-145
Interactions between precipitates and dislocations are investigated using
atomistic computer simulations. In particular, the effect of Cu-precipitates on
the core structures, slipping behaviour, and Critical Resolved Shear Stress
(CRSS) of an edge dislocation in a bcc Fe single crystal is considered.
Model of a bcc Fe single crystal
with an edge dislocation and a
Cu precipitate under shear
deformation.
Interaction between Precipitates and Dislocations
MD-146
Profiles of dislocation lines on the slip plane (1 -1 0):
(a) equilibrium dislocation
(b) slipping dislocation
Dislocation Cutting a Cu-Precipitate
MD-147
Profiles of the dislocation lines on the slip plane (1 -1 0) at different
deformation stages (strains: 0.5%, 2.0%, 2.3%, 2.35%)
Profiles of Dislocation Lines
MD-148
Shear stress (a) and normal stress (b) distribution for the pure edge dislocation
along Burgers vector (1 1 1) on the slip plane (1 -1 0).
S
h
e
a
r

s
t
r
e
s
s

(
G
P
a
)
N
o
r
m
a
l

s
t
r
e
s
s

(
G
P
a
)
Initial equilibrium dislocation
----- Slipping dislocation
Dislocation Stress Distribution
MD-149
Stress distribution at
the arm part (z=10 a0 )
(a, b) and at the middle
part (c, d)
S
h
e
a
r

s
t
r
e
s
s

(
G
P
a
)
N
o
r
m
a
l

s
t
r
e
s
s

(
G
P
a
)
S
h
e
a
r

s
t
r
e
s
s

(
G
P
a
)
N
o
r
m
a
l

s
t
r
e
s
s

(
G
P
a
)
(a)
(c)
(b)
(d)

Dislocation Stress Distribution

MD-150
Average shear stress - strain curve for the bcc Fe single crystal with a Cu-
precipitate and a single edge dislocation under external shear deformation
(Insert: pure iron).
Shear stress - strain curve with and without a Cu precipitate
Shear Stress-Strain-Curve
S
h
e
a
r

s
t
r
e
s
s

(
G
P
a
)
Strain
without inclusion
(12 MPa)
with inclusion
(500 MPa)
MD-151
3-dim. atomistic simulation of dislocation bending and cutting of Cu-cluster in Fe
Scheme of a Dislocation, Blocked by
or Cutting a Precipitate
Blocked
Cutting
MD-152
Schematic of a dislocation
cutting a precipitate to explain
the definition of the critical
angle.
The angle between the arms of a dislocation, together with
the distance between the obstacles, is the key parameter to
calculate the increase in matrix strength due to precipitation
hardening. The shear stress is given by:
2
3
2
cos
(

=
|
t
L
Gb
Brown, Ham
t = Shear stress
G = Shear modulus of the matrix
b = Burgers vector in the matrix
L = Obstacle spacing in the slip plane
| = Critical angle between the dislocation arms
Shear Stress and Critical Angle
MD-153



2
3
2
cos
(

=
|
t
L
Gb
Brown, Ham
The shear stress is given by:
Russel&Brown derived the shear stress from a relationship between the energies of the
dislocation per unit length inside (E1) and outside (E2) the precipitate as (overaged state):
4
3
2
2
2
1
1
(

=
E
E
L
Gb
t
Therefore,
4
3
2
2
2
1
2
3
1
2
cos
(

=
(

E
E |
where the ratio E1 / E2 depends on the precipitate radius as
0 0
2
0
1
2
1
log
log
log
log
r
R
r
R
r
R
E
r
r
E
E
E
+ =

r = Precipitate radius
R = Outer cut off radius
r
0
= Inner cut off radius
Shear Stress, Russel&Brown-Theory
MD-154
Russel&Brown adopted the following values for the Fe/Cu system based on
experimental strengthening data from literature:
r
0
= 2.5 b with b = 0.248 nm (Burgers vector)
R = 1000 r
0
Two examples for precipitate diameters d=1.3 nm and d=3.2 nm:
d=1.3 nm : critical angle u = 171 (small precipitate)
d=3.2 nm : critical angle u = 140 (larger precipitate)
K.C. Russell, L.M. Brown, Acta Met. 20 (1972) 969-974
0.6 E E
2 1
=

/
Shear Stress, Russel&Brown-Theory
MD-155
Larger Precipitate, Diameter 3.04 nm
Larger precipitate, diameter 3.04 nm
In the case of the 3.04 nm diameter Cu
precipitate passing does not happen and
the dislocation line is pinned by the
precipitate, with free ends oscillating.
The dislocation is not able to cut the
obstacle. It can only pass through the
precipitate completely as soon as an
external shear stress is applied to
increase the stress beyond the Peierls
stress.
| = 140
MD-156
Small Precipitate, Diameter 1.32 nm
Small precipitate, diameter 1.32 nm
Starting from the initial position, the movement of
the dislocation line takes place such that it is curved
towards the precipitate (see Fig. b in comparison to
Fig. a).
Furtheron, the edge dislocation passes through the
precipitate and after passing, a backward bowing can
be recognized (see Fig. h), indicating the persisting
attractive force between the precipitate and the
dislocation line.
Altogether, the movement of the dislocation takes place
almost without impedement.
| = 170
MD-157
Prof. Dr. Siegfried Schmauder
IMWF, Universitt Stuttgart
Interaction between dislocations and phase boundaries
Inverse Hall-Petch effect
Solid solution hardening
Molecular Dynamics (Part II)
MD-158
Progress in used Software
Aim:
Looking into the effects of
- interaction of particles
- influence of differently sized particles
MD-159
Strength Increase in Cu-alloyed Steels due
to Precipitates after Anealing (57000h,
340C)
MD-Simulation
0
100
200
300
400
500
600
700
800
0.00 0.05 0.10 0.15 0.20 0.25
Strain c / m/m
A111
A112
A113
Material 15 NiCuMoNb 5
States E60A and E60B
B111 B112
B113 T=90C
Zustand E60A
Zustand E60B
S
t
r
e
s
s

o
/

M
P
a
Stress-Strain-Curces of Cu-Alloyed Steels
MD-160
Characterization of a Precipitate by APFIM / TAP
MD-161
Characterization of a Precipitate by APFIM / TAP
MD-162
Atom Probe Field Ion Microscope / Topographic Atom Probe
Research Group R. Kirchheim / T. Al-Kassab, University of Gttingen, Germany
APFIM / TAP
MD-163
Cu -Precipitates: More Realistic Model
Cu
Mn
Ni
C
o
n
c
e
n
t
r
a
t
i
o
n
Distance (center of gravity, nm)
MD-164
Temperature Dependence of
Critical Resolved Shear Stress
MD-165
Cu-Precipitates
Size of precipitate (radius)
Distance between precipitates (box length)
Shape (spherical, ellipsoidal)
Position of glide plane (central, marginal)
Composition (Fe atoms)
Free parameters:
MD-166
Different Radii and Distances
of Spherical Precipitates
L
c
1
t
Spherical Precipitates
MD-167
Precipitates of Different Shape: Ellipsoids
2.5 nm
2b
Ellipsoidal Precipitates
b
Cu
[nm]
MD-168
Different Positions of Glide Plane
2.5 nm
Different Positions of Glide Plane
MD-169
Repulsion
+: Positive Pressure
-: Negative Pressure
Repulsion and Attraction of Dislocations
+
-
+
Attraction
+
+
-
MD-170
24 MPa
80 MPa
Repulsion and Attraction of Dislocations
MD-171
Different Cu Concentrations
Influence of Cu-Concentration
MD-172
Cu/Ni-Precipitates
Radius (Ni, CuNi)
Composition (Fe, Cu atoms)
Ni precipitates with Cu core
Free parameters:
Cu/Ni-Precipitates
MD-173
Important Physical Data for Fe, Cu, Ni
Fe Cu Ni
bcc fcc bcc fcc bcc
a
0
2.866 3.615 2.881 3.520 2.812
E
coh
4.28 eV 3.54 eV 3.49 eV 4.45 eV 4.37 eV
Bulk
modulus
179.97 GPa 141.03 GPa 127.29 GPa 180.19 GPa 143.73 GPa
c
11
243.73 GPa 179.34 GPa 109.43 GPa 244.01 GPa 101.62 GPa
c
12
148.10 GPa 123.23 GPa 136.22 GPa 148.29 GPa 164.79 GPa
c
44
113.65 GPa 81.02 GPa 92.32 GPa 125.53 GPa 135.50 GPa
Shear
Modulus
G
[111]
69.76 GPa 21.84 GPa 24.110 GPa
Derived from nanosimulation
Important Physical Data for Fe, Cu, Ni
MD-174
Spherical Cu and Ni Precipitates of Different Radii
Spherical Cu and Ni Precipitates
MD-175
Different Fe-Concentrations
Different Fe-Concentrations
MD-176
Spherical Cu/Ni-Precipitates
Ordered Cu/Ni-
precipitate
B
2
-structure
Ni
Cu
Ordered and Random Spherical Cu/Ni-Precipitates
MD-177
Spherical Cu-Precipitates with Ni-Shell
Ni
Cu
Cu-Precipitates with Ni-Shell
MD-178
Maximal density
Zero density
Minimal density
Burgers Vector Density within Glide Plane
12.5 Ni 12.5 Ni / 4 Cu 12.5 Ni / 6 Cu
12.5 Ni / 10 Cu 12.5 Cu
MD-179
Ni
Cu
Spherical Cu-Precipitates with Ni-Shell
MD-180
Critical Resolved Shear Stress:
from idealized Model to Reality
Overview on the numerical correction factors of the critical resolved
shear stress versus the idealized simulation configuration:
1.) Temperature: temperature of mechanical exp. 90C vs. 0K (in basic simulation):
Reduction by ca. 33%
2.) Nickel-shell (chemical inhomogeneity): Reduction by ca. 55%
3.) Presence of iron in the precipitate: Reduction by ca. 5%
4.) Scatter of precipitate position parallel to dislocation movement:
Reduction by ca. 50%
5.) Scatter of precipitate sizes: Reduction by ca. 20%
6.) Scatter of precipitate distances: Reduction by ca. 20%
Idealized simulation result for precipitates, aligned on linear chains, with
identical distances and sizes according to the mean sizes and distances:
Critical resolved shear stress: At~ 300 MPa
Taking into account the reducing effecs ( 1 to 6 ), 300 MPa shrink to 35 MPa.
The critical tensile stress is calculated fromthe critical shear stress by
Multiplying with the Schmid factor (~3.05), resulting in an increase in tensile tress by
100 MPa
In agreement with the experimental observation due to thermal load.
MD-181
Interaction of a Dislocation with a Fe/Cu-Interface
Molecular Dynamics Simulation
t
t
MD-182
Dislocation Movement under
external Shear Loading
Ni
3
Al-Precipitate in Ni
System size: 24.8 nmx 9.75 nmx 14.7 nm(325 000 Atoms)
Diameter of precipitate: 5 nm
Maximal Shear deformation: c =0.95 %
Real Time: 37.5 ps
Partial Dislocations
Stacking fault
Al
Ni
Glide Plane of
Dislocation
MD-183
Inverse Hall-Petch Effect
Simulating nanocrystalline copper
The smallest grain sizes.
Larger grains.
Flow stress: an optimal grain size.
Dislocation structure.
Conclusions.
MD-184
Dislocations and Grain Boundaries
Dislocations carry the
plastic deformation.
Grain boundaries hinder
the motion of
dislocations.
MD-185
Dislocations carry the
plastic deformation.
Grain boundaries hinder
the motion of
dislocations.
When grains become
smaller, the material
becomes harder
(Hall-Petch effect)
y
o
d
1
Hall (1952)
Dislocations and Grain Boundaries
MD-186
Dislocations carry the
plastic deformation.
Grain boundaries hinder
the motion of
dislocations.
When grains become
smaller, the material
becomes harder
(Hall-Petch effect)
d
k
y y
+ =
,
o o
d
1
Dislocations and Grain Boundaries
MD-187
The Hardness of N.C. Metals
S. Takeuchi, Scripta Mater. 44, 1483 (2001).
MD-188
Simulations of N.C. Copper
Set up the system in the computer.
Do Molecular Dynamics while
deforming the sample.
Interpret the results.
MD-189
Set up the system in the computer.
Do Molecular Dynamics while
deforming the sample.
Interpret the results.
Material: copper.
No texture.
Strain rate: 510
8
s
-1
.
Temperature: 300 K.
Simulations of N.C. Copper
MD-190
Results Small Grains
380000 atoms 7 nm grains
Structure:
Blue atoms: f.c.c. structure, this
is inside the grains.
Yellow atoms: h.c.p. structure,
this is stacking faults etc.
Red atoms: irregular structure,
this is grain boundaries and
dislocation cores.
MD-191
380000 atoms 7 nm grains
Plastic deformation:
The dislocation activity cannot
account for the observed plastic
deformation.
Something else is happening,
perhaps the grain boundaries.
Results Small Grains
MD-192
Deformation Map, Small Grains
The main deformation is in the grain boundaries.
Little conventional dislocation activity.
380000 atoms 7 nm grains
MD-193
Stress vs. Strain, Small Grains
The hardness increases with the
grain size.
(reverse Hall-Petch effect)
Nature 391, 561 (1998).
Phys. Rev. B 60, 11971 (1999).
MD-194
Deformation Map, Large Grains
The main deformation is inside the grains.
Dislocations carry the deformation.
101 million atoms 49 nm grains
MD-195
What happens in the Grains?
50 million atoms.
20 grains.
Grain size: 39 nm.
Blue atoms:
perfect crystal
Yellowatoms:
stacking faults
Red atoms:
grain boundaries
dislocation cores
MD-196
A Change in Deformation Mode
Small grains (d < 10 nm)
Deformation is in the grain boundaries.
Smaller grains more grain boundaries
easier deformation.
Larger grains (d > 15 nm)
Dislocations carry the deformation.
Grain boundaries hinder the dislocation motion.
Smaller grains more grain boundaries
harder material.
MD-197
An optimal Grain Size
For small grains the
strength increase with
increasing grain size.
For large grains the
strength decrease with
increasing grain size.
MD-198
What happens inside the Grains?
MD-199
Dislocation Structures (pile-ups)
Dislocations queued up
on the same glide
plane.
Pressed towards a grain
boundary by the
external stress.
Held apart by their
mutual repulsion.
The stress
concentration from the
pile-up cause
dislocation activity in
the next grain.
MD-200
Summary Optimal Grain Size
Using parallel computers, molecular dynamics
simulations (MD) with 10
7
10
8
atoms are possible
with realistic interatomic forces.
It is possible to simulate the plastic deformation of
polycrystalline metals with realistic grain sizes.
Nanocrystalline copper has an optimal grain size at 10
15 nm, where the hardness is maximal.
In smaller grains, grain boundary sliding is the dominant
deformation mechanism, and a reverse Hall-Petch effect is
seen.
In larger grains, dislocations carry the deformation. Grain
boundaries cause pile-ups. The Hall-Petch effect is seen.
MD-201

dissolved atoms

initial configuration
o-Fe/C
experiment
(literature)
Concentration/ %
Moleculardynamic (MD)-Simulation is adequate to simulate the solid solution hardening in
Fe (and other metals). For this purpose, foreign atoms are distributed statistically in a simulation
box and their resistance against the movement of an edge dislocation on a low level energetic
glide system is calculated.
Solid Solution Hardening
oFe/
Experiment
(Literature)
Concentration/ %
C
r
i
t
i
c
a
l

s
h
e
a
r
s
t
r
e
s
s

t
c
/

M
P
a
MD-202
dislocation and dissolved atoms

dissolvedatoms

initial configuration
experimental results
simulation
Concent / %
I
n
c
r
e
a
s
e
i
n
Y
i
e
l
d
s
t
r
e
s
s

/

M
P
a
oFe/
Experiment
(Literature)
Concentration / %
C
r
i
t
i
c
a
l

s
t
r
e
s
s

t
c
/

M
P
a
Solid Solution Hardening
MM-203
Macro
(Mechanics)
Electrons
(Bonding)
Atoms
(Interaction)
Microstructure
(Localisation)
Specimen
(Controlled Failure)
Component
(Integrity)
Micro
(FEM)
Nano
(MD)
Femto
(ab initio)
Macro
(FEM)
Materials Science
(bottom-up-approach)
Conclusion