7272019 Recent advances in large scale MD modelling of dislocations in two-phase Ni-based alloys
httpslidepdfcomreaderfullrecent-advances-in-large-scale-md-modelling-of-dislocations-in-two-phase-ni-based 114
Recent advances in large scale MD
modelling of dislocations
in two-phase Ni-based alloys
Rolls-Royce University Technology Centre
Department of Materials Science and Metallurgy
Pembroke Street Cambridge CB2 3QZ UK
REVoskoboinikov and CMFRae
7272019 Recent advances in large scale MD modelling of dislocations in two-phase Ni-based alloys
httpslidepdfcomreaderfullrecent-advances-in-large-scale-md-modelling-of-dislocations-in-two-phase-ni-based 214
Motivation
Ni-based alloys have unusual combination of high toughnessat low temperatures and high strength at high temperatures
Mechanical behaviour of superalloys are determined by the
fundamental properties of their dislocations
Successful use and further development of these materialsrequires accurate reliable information to improve processing
technology and service properties The experimental work
aimed to reach this objective is time-consuming and costly and
it is therefore essential to complement it by using modern
mathematical and numerical modelling techniques
7272019 Recent advances in large scale MD modelling of dislocations in two-phase Ni-based alloys
httpslidepdfcomreaderfullrecent-advances-in-large-scale-md-modelling-of-dislocations-in-two-phase-ni-based 314
Outline
bull The effective γ-surface of 111 plane in FCC Ni and L12Ni3 Al
bull Five stable planar stacking faults in L12 Ni3 Al
bull Interaction of frac12lang1-10rang111 and lang211rang-111 edge and
screw dislocations with an isolated L12 Ni3 Al inclusion
bull Conclusions
7272019 Recent advances in large scale MD modelling of dislocations in two-phase Ni-based alloys
httpslidepdfcomreaderfullrecent-advances-in-large-scale-md-modelling-of-dislocations-in-two-phase-ni-based 414
Evaluation of the effective γ-surface
∆ E(x y)=E(x y)-E 0 ( ) ( ) 1 1 2 2 min eff E x y E x y x y∆ = ∆
1 2 1 2 [110 ]
1 2 1 2 [112 ]
x x x x x x
y y y y y y
α
α
= + = + minus
= + = + minus(VVitek 1968)
7272019 Recent advances in large scale MD modelling of dislocations in two-phase Ni-based alloys
httpslidepdfcomreaderfullrecent-advances-in-large-scale-md-modelling-of-dislocations-in-two-phase-ni-based 514
00 05 10 15 20
00
15
30
45
60
[110]
[ 1 - 1 2 ]
0
03667
07333
1100
1467
1833
2200
Ni3 Al (fixed)
00 05 10 15 20
00
15
30
45
60
[110]
[ 1 -
1 2 ]
0
01833
03667
05500
07333
09167
1100
1283
1467
1650
1833
2017
2200
Ni3 Al (variable)
γ-surfaces of 111 planes in L12 Ni3 Al
0
1 2 2
00
0
1 2 200
6
6
2
00
6
6
2
000
usual effective
7272019 Recent advances in large scale MD modelling of dislocations in two-phase Ni-based alloys
httpslidepdfcomreaderfullrecent-advances-in-large-scale-md-modelling-of-dislocations-in-two-phase-ni-based 614
2 6
6
0
2 200
[110]
[ 1 - 1 2 ]
Perfect crystal (PC)Intrinsic stacking fault (ISF)Extrinsic stacking fault (ESF)Complex stacking fault (CSF)
Antiphase boundary (APB)Complex extrinsic stacking
fault (CESF)
EAM Present work
ISF 51 62
ESF - 74
CSF 202 217
APB 252 278
CESF - 271
Planar fault energies mJm2
Five stable planar faults in 111 L12 Ni3 Al
7272019 Recent advances in large scale MD modelling of dislocations in two-phase Ni-based alloys
httpslidepdfcomreaderfullrecent-advances-in-large-scale-md-modelling-of-dislocations-in-two-phase-ni-based 714
Interaction of frac12lang110rang edge dislocation with an
isolated L12 Ni3 Al inclusion
0000 0002 0004 0006 0008
0
50
100
150
200
S t r e s s
M P a
Strain
12[110] edge dislocation
frac12lang110rang e
frac12lang110rang e
1
2
1 2
7272019 Recent advances in large scale MD modelling of dislocations in two-phase Ni-based alloys
httpslidepdfcomreaderfullrecent-advances-in-large-scale-md-modelling-of-dislocations-in-two-phase-ni-based 814
0000 0002 0004 0006 0008
0
25
50
75
100
S t r e s s
M P a
Strain
Pair of 12[110] edge dislocations
Interaction of a pair of frac12lang110rang edge dislocations
with an isolated L12 Ni3 Al inclusion
2x frac12lang110range
2x frac12lang110range
7272019 Recent advances in large scale MD modelling of dislocations in two-phase Ni-based alloys
httpslidepdfcomreaderfullrecent-advances-in-large-scale-md-modelling-of-dislocations-in-two-phase-ni-based 914
0000 0002 0004 0006 0008
0
80
160
240
S t r e s s
M P a
Strain
12[110] screw dislocation
Interaction of frac12lang110rang screw dislocation with an
isolated L12 Ni3 Al inclusion
frac12lang110rang s
frac12lang110rang s
7272019 Recent advances in large scale MD modelling of dislocations in two-phase Ni-based alloys
httpslidepdfcomreaderfullrecent-advances-in-large-scale-md-modelling-of-dislocations-in-two-phase-ni-based 1014
0000 0002 0004 0006 0008
0
50
100
150
S t r e s s
M P a
Strain
Pair of 12[110] screw dislocations
2x frac12lang110rangs
Interaction of a pair of frac12lang110rang screw dislocations
with an isolated L12 Ni3 Al inclusion
2x frac12lang110rangs
1
1
2
2
7272019 Recent advances in large scale MD modelling of dislocations in two-phase Ni-based alloys
httpslidepdfcomreaderfullrecent-advances-in-large-scale-md-modelling-of-dislocations-in-two-phase-ni-based 1114
Comparison of the critical resolved shear stress
for frac12lang110rang screw and edge dislocations
0000 0002 0004 0006 0008
0
50
100
150
200
S t r e s s
M P a
Strain
12[110] edge dislocation
0000 0002 0004 0006 0008
0
25
50
75
100
S t r e s s
M P a
Strain
Pair of 12[110] edge dislocations
0000 0002 0004 0006 0008
0
50
100
150
S t r e s s
M P a
Strain
Pair of 12[110] screw dislocations
0000 0002 0004 0006 0008
0
80
160
240
S t r e s s
M P a
Strain
12[110] screw dislocation
7272019 Recent advances in large scale MD modelling of dislocations in two-phase Ni-based alloys
httpslidepdfcomreaderfullrecent-advances-in-large-scale-md-modelling-of-dislocations-in-two-phase-ni-based 1214
0000 0004 0008 0012 0016
0
200
400
600
800
S t r e s s
M P a
Strain
12[211] Edge dislocation
Interaction of frac12lang211rang edge dislocation with an
isolated L12 Ni3 Al inclusion
frac12lang211range1
2
1 2
7272019 Recent advances in large scale MD modelling of dislocations in two-phase Ni-based alloys
httpslidepdfcomreaderfullrecent-advances-in-large-scale-md-modelling-of-dislocations-in-two-phase-ni-based 1314
0000 0002 0004 0006 0008 0010
0
10
20
30
40
50
60
S t r e s s
M P a
Strain
Pair of 12[211] screw dislocations
Interaction of lang211rang screw dislocation with an
isolated L12 Ni3 Al inclusion
2xfrac12lang211rangs
2xfrac12lang211rangs
7272019 Recent advances in large scale MD modelling of dislocations in two-phase Ni-based alloys
httpslidepdfcomreaderfullrecent-advances-in-large-scale-md-modelling-of-dislocations-in-two-phase-ni-based 1414
Conclusions
The well-known approach of evaluation of the interplanar atomic misfit energy (γ-surface) has been extended to the
case of the relative shift of two half-crystals in two adjacent
planes
The effective γ-surfaces in 111 plane in L12 Ni3 Al has been
obtained
Five stable planar stacking faults in L12 Ni3 Al has been
found The existence of CESF in L12 Ni3 Al has never been
reported before
Dissociation of frac12lang1-10rang111 and frac12 lang211rang-111 edge and
screw dislocations in L12 Ni3 Al has been consideredThe interaction of frac12lang1-10rang111 and lang211rang-111 edge and
screw dislocations with an isolated L12 Ni3 Al inclusion has
been investigated and stress-strain curves have been
obtained
7272019 Recent advances in large scale MD modelling of dislocations in two-phase Ni-based alloys
httpslidepdfcomreaderfullrecent-advances-in-large-scale-md-modelling-of-dislocations-in-two-phase-ni-based 214
Motivation
Ni-based alloys have unusual combination of high toughnessat low temperatures and high strength at high temperatures
Mechanical behaviour of superalloys are determined by the
fundamental properties of their dislocations
Successful use and further development of these materialsrequires accurate reliable information to improve processing
technology and service properties The experimental work
aimed to reach this objective is time-consuming and costly and
it is therefore essential to complement it by using modern
mathematical and numerical modelling techniques
7272019 Recent advances in large scale MD modelling of dislocations in two-phase Ni-based alloys
httpslidepdfcomreaderfullrecent-advances-in-large-scale-md-modelling-of-dislocations-in-two-phase-ni-based 314
Outline
bull The effective γ-surface of 111 plane in FCC Ni and L12Ni3 Al
bull Five stable planar stacking faults in L12 Ni3 Al
bull Interaction of frac12lang1-10rang111 and lang211rang-111 edge and
screw dislocations with an isolated L12 Ni3 Al inclusion
bull Conclusions
7272019 Recent advances in large scale MD modelling of dislocations in two-phase Ni-based alloys
httpslidepdfcomreaderfullrecent-advances-in-large-scale-md-modelling-of-dislocations-in-two-phase-ni-based 414
Evaluation of the effective γ-surface
∆ E(x y)=E(x y)-E 0 ( ) ( ) 1 1 2 2 min eff E x y E x y x y∆ = ∆
1 2 1 2 [110 ]
1 2 1 2 [112 ]
x x x x x x
y y y y y y
α
α
= + = + minus
= + = + minus(VVitek 1968)
7272019 Recent advances in large scale MD modelling of dislocations in two-phase Ni-based alloys
httpslidepdfcomreaderfullrecent-advances-in-large-scale-md-modelling-of-dislocations-in-two-phase-ni-based 514
00 05 10 15 20
00
15
30
45
60
[110]
[ 1 - 1 2 ]
0
03667
07333
1100
1467
1833
2200
Ni3 Al (fixed)
00 05 10 15 20
00
15
30
45
60
[110]
[ 1 -
1 2 ]
0
01833
03667
05500
07333
09167
1100
1283
1467
1650
1833
2017
2200
Ni3 Al (variable)
γ-surfaces of 111 planes in L12 Ni3 Al
0
1 2 2
00
0
1 2 200
6
6
2
00
6
6
2
000
usual effective
7272019 Recent advances in large scale MD modelling of dislocations in two-phase Ni-based alloys
httpslidepdfcomreaderfullrecent-advances-in-large-scale-md-modelling-of-dislocations-in-two-phase-ni-based 614
2 6
6
0
2 200
[110]
[ 1 - 1 2 ]
Perfect crystal (PC)Intrinsic stacking fault (ISF)Extrinsic stacking fault (ESF)Complex stacking fault (CSF)
Antiphase boundary (APB)Complex extrinsic stacking
fault (CESF)
EAM Present work
ISF 51 62
ESF - 74
CSF 202 217
APB 252 278
CESF - 271
Planar fault energies mJm2
Five stable planar faults in 111 L12 Ni3 Al
7272019 Recent advances in large scale MD modelling of dislocations in two-phase Ni-based alloys
httpslidepdfcomreaderfullrecent-advances-in-large-scale-md-modelling-of-dislocations-in-two-phase-ni-based 714
Interaction of frac12lang110rang edge dislocation with an
isolated L12 Ni3 Al inclusion
0000 0002 0004 0006 0008
0
50
100
150
200
S t r e s s
M P a
Strain
12[110] edge dislocation
frac12lang110rang e
frac12lang110rang e
1
2
1 2
7272019 Recent advances in large scale MD modelling of dislocations in two-phase Ni-based alloys
httpslidepdfcomreaderfullrecent-advances-in-large-scale-md-modelling-of-dislocations-in-two-phase-ni-based 814
0000 0002 0004 0006 0008
0
25
50
75
100
S t r e s s
M P a
Strain
Pair of 12[110] edge dislocations
Interaction of a pair of frac12lang110rang edge dislocations
with an isolated L12 Ni3 Al inclusion
2x frac12lang110range
2x frac12lang110range
7272019 Recent advances in large scale MD modelling of dislocations in two-phase Ni-based alloys
httpslidepdfcomreaderfullrecent-advances-in-large-scale-md-modelling-of-dislocations-in-two-phase-ni-based 914
0000 0002 0004 0006 0008
0
80
160
240
S t r e s s
M P a
Strain
12[110] screw dislocation
Interaction of frac12lang110rang screw dislocation with an
isolated L12 Ni3 Al inclusion
frac12lang110rang s
frac12lang110rang s
7272019 Recent advances in large scale MD modelling of dislocations in two-phase Ni-based alloys
httpslidepdfcomreaderfullrecent-advances-in-large-scale-md-modelling-of-dislocations-in-two-phase-ni-based 1014
0000 0002 0004 0006 0008
0
50
100
150
S t r e s s
M P a
Strain
Pair of 12[110] screw dislocations
2x frac12lang110rangs
Interaction of a pair of frac12lang110rang screw dislocations
with an isolated L12 Ni3 Al inclusion
2x frac12lang110rangs
1
1
2
2
7272019 Recent advances in large scale MD modelling of dislocations in two-phase Ni-based alloys
httpslidepdfcomreaderfullrecent-advances-in-large-scale-md-modelling-of-dislocations-in-two-phase-ni-based 1114
Comparison of the critical resolved shear stress
for frac12lang110rang screw and edge dislocations
0000 0002 0004 0006 0008
0
50
100
150
200
S t r e s s
M P a
Strain
12[110] edge dislocation
0000 0002 0004 0006 0008
0
25
50
75
100
S t r e s s
M P a
Strain
Pair of 12[110] edge dislocations
0000 0002 0004 0006 0008
0
50
100
150
S t r e s s
M P a
Strain
Pair of 12[110] screw dislocations
0000 0002 0004 0006 0008
0
80
160
240
S t r e s s
M P a
Strain
12[110] screw dislocation
7272019 Recent advances in large scale MD modelling of dislocations in two-phase Ni-based alloys
httpslidepdfcomreaderfullrecent-advances-in-large-scale-md-modelling-of-dislocations-in-two-phase-ni-based 1214
0000 0004 0008 0012 0016
0
200
400
600
800
S t r e s s
M P a
Strain
12[211] Edge dislocation
Interaction of frac12lang211rang edge dislocation with an
isolated L12 Ni3 Al inclusion
frac12lang211range1
2
1 2
7272019 Recent advances in large scale MD modelling of dislocations in two-phase Ni-based alloys
httpslidepdfcomreaderfullrecent-advances-in-large-scale-md-modelling-of-dislocations-in-two-phase-ni-based 1314
0000 0002 0004 0006 0008 0010
0
10
20
30
40
50
60
S t r e s s
M P a
Strain
Pair of 12[211] screw dislocations
Interaction of lang211rang screw dislocation with an
isolated L12 Ni3 Al inclusion
2xfrac12lang211rangs
2xfrac12lang211rangs
7272019 Recent advances in large scale MD modelling of dislocations in two-phase Ni-based alloys
httpslidepdfcomreaderfullrecent-advances-in-large-scale-md-modelling-of-dislocations-in-two-phase-ni-based 1414
Conclusions
The well-known approach of evaluation of the interplanar atomic misfit energy (γ-surface) has been extended to the
case of the relative shift of two half-crystals in two adjacent
planes
The effective γ-surfaces in 111 plane in L12 Ni3 Al has been
obtained
Five stable planar stacking faults in L12 Ni3 Al has been
found The existence of CESF in L12 Ni3 Al has never been
reported before
Dissociation of frac12lang1-10rang111 and frac12 lang211rang-111 edge and
screw dislocations in L12 Ni3 Al has been consideredThe interaction of frac12lang1-10rang111 and lang211rang-111 edge and
screw dislocations with an isolated L12 Ni3 Al inclusion has
been investigated and stress-strain curves have been
obtained
7272019 Recent advances in large scale MD modelling of dislocations in two-phase Ni-based alloys
httpslidepdfcomreaderfullrecent-advances-in-large-scale-md-modelling-of-dislocations-in-two-phase-ni-based 314
Outline
bull The effective γ-surface of 111 plane in FCC Ni and L12Ni3 Al
bull Five stable planar stacking faults in L12 Ni3 Al
bull Interaction of frac12lang1-10rang111 and lang211rang-111 edge and
screw dislocations with an isolated L12 Ni3 Al inclusion
bull Conclusions
7272019 Recent advances in large scale MD modelling of dislocations in two-phase Ni-based alloys
httpslidepdfcomreaderfullrecent-advances-in-large-scale-md-modelling-of-dislocations-in-two-phase-ni-based 414
Evaluation of the effective γ-surface
∆ E(x y)=E(x y)-E 0 ( ) ( ) 1 1 2 2 min eff E x y E x y x y∆ = ∆
1 2 1 2 [110 ]
1 2 1 2 [112 ]
x x x x x x
y y y y y y
α
α
= + = + minus
= + = + minus(VVitek 1968)
7272019 Recent advances in large scale MD modelling of dislocations in two-phase Ni-based alloys
httpslidepdfcomreaderfullrecent-advances-in-large-scale-md-modelling-of-dislocations-in-two-phase-ni-based 514
00 05 10 15 20
00
15
30
45
60
[110]
[ 1 - 1 2 ]
0
03667
07333
1100
1467
1833
2200
Ni3 Al (fixed)
00 05 10 15 20
00
15
30
45
60
[110]
[ 1 -
1 2 ]
0
01833
03667
05500
07333
09167
1100
1283
1467
1650
1833
2017
2200
Ni3 Al (variable)
γ-surfaces of 111 planes in L12 Ni3 Al
0
1 2 2
00
0
1 2 200
6
6
2
00
6
6
2
000
usual effective
7272019 Recent advances in large scale MD modelling of dislocations in two-phase Ni-based alloys
httpslidepdfcomreaderfullrecent-advances-in-large-scale-md-modelling-of-dislocations-in-two-phase-ni-based 614
2 6
6
0
2 200
[110]
[ 1 - 1 2 ]
Perfect crystal (PC)Intrinsic stacking fault (ISF)Extrinsic stacking fault (ESF)Complex stacking fault (CSF)
Antiphase boundary (APB)Complex extrinsic stacking
fault (CESF)
EAM Present work
ISF 51 62
ESF - 74
CSF 202 217
APB 252 278
CESF - 271
Planar fault energies mJm2
Five stable planar faults in 111 L12 Ni3 Al
7272019 Recent advances in large scale MD modelling of dislocations in two-phase Ni-based alloys
httpslidepdfcomreaderfullrecent-advances-in-large-scale-md-modelling-of-dislocations-in-two-phase-ni-based 714
Interaction of frac12lang110rang edge dislocation with an
isolated L12 Ni3 Al inclusion
0000 0002 0004 0006 0008
0
50
100
150
200
S t r e s s
M P a
Strain
12[110] edge dislocation
frac12lang110rang e
frac12lang110rang e
1
2
1 2
7272019 Recent advances in large scale MD modelling of dislocations in two-phase Ni-based alloys
httpslidepdfcomreaderfullrecent-advances-in-large-scale-md-modelling-of-dislocations-in-two-phase-ni-based 814
0000 0002 0004 0006 0008
0
25
50
75
100
S t r e s s
M P a
Strain
Pair of 12[110] edge dislocations
Interaction of a pair of frac12lang110rang edge dislocations
with an isolated L12 Ni3 Al inclusion
2x frac12lang110range
2x frac12lang110range
7272019 Recent advances in large scale MD modelling of dislocations in two-phase Ni-based alloys
httpslidepdfcomreaderfullrecent-advances-in-large-scale-md-modelling-of-dislocations-in-two-phase-ni-based 914
0000 0002 0004 0006 0008
0
80
160
240
S t r e s s
M P a
Strain
12[110] screw dislocation
Interaction of frac12lang110rang screw dislocation with an
isolated L12 Ni3 Al inclusion
frac12lang110rang s
frac12lang110rang s
7272019 Recent advances in large scale MD modelling of dislocations in two-phase Ni-based alloys
httpslidepdfcomreaderfullrecent-advances-in-large-scale-md-modelling-of-dislocations-in-two-phase-ni-based 1014
0000 0002 0004 0006 0008
0
50
100
150
S t r e s s
M P a
Strain
Pair of 12[110] screw dislocations
2x frac12lang110rangs
Interaction of a pair of frac12lang110rang screw dislocations
with an isolated L12 Ni3 Al inclusion
2x frac12lang110rangs
1
1
2
2
7272019 Recent advances in large scale MD modelling of dislocations in two-phase Ni-based alloys
httpslidepdfcomreaderfullrecent-advances-in-large-scale-md-modelling-of-dislocations-in-two-phase-ni-based 1114
Comparison of the critical resolved shear stress
for frac12lang110rang screw and edge dislocations
0000 0002 0004 0006 0008
0
50
100
150
200
S t r e s s
M P a
Strain
12[110] edge dislocation
0000 0002 0004 0006 0008
0
25
50
75
100
S t r e s s
M P a
Strain
Pair of 12[110] edge dislocations
0000 0002 0004 0006 0008
0
50
100
150
S t r e s s
M P a
Strain
Pair of 12[110] screw dislocations
0000 0002 0004 0006 0008
0
80
160
240
S t r e s s
M P a
Strain
12[110] screw dislocation
7272019 Recent advances in large scale MD modelling of dislocations in two-phase Ni-based alloys
httpslidepdfcomreaderfullrecent-advances-in-large-scale-md-modelling-of-dislocations-in-two-phase-ni-based 1214
0000 0004 0008 0012 0016
0
200
400
600
800
S t r e s s
M P a
Strain
12[211] Edge dislocation
Interaction of frac12lang211rang edge dislocation with an
isolated L12 Ni3 Al inclusion
frac12lang211range1
2
1 2
7272019 Recent advances in large scale MD modelling of dislocations in two-phase Ni-based alloys
httpslidepdfcomreaderfullrecent-advances-in-large-scale-md-modelling-of-dislocations-in-two-phase-ni-based 1314
0000 0002 0004 0006 0008 0010
0
10
20
30
40
50
60
S t r e s s
M P a
Strain
Pair of 12[211] screw dislocations
Interaction of lang211rang screw dislocation with an
isolated L12 Ni3 Al inclusion
2xfrac12lang211rangs
2xfrac12lang211rangs
7272019 Recent advances in large scale MD modelling of dislocations in two-phase Ni-based alloys
httpslidepdfcomreaderfullrecent-advances-in-large-scale-md-modelling-of-dislocations-in-two-phase-ni-based 1414
Conclusions
The well-known approach of evaluation of the interplanar atomic misfit energy (γ-surface) has been extended to the
case of the relative shift of two half-crystals in two adjacent
planes
The effective γ-surfaces in 111 plane in L12 Ni3 Al has been
obtained
Five stable planar stacking faults in L12 Ni3 Al has been
found The existence of CESF in L12 Ni3 Al has never been
reported before
Dissociation of frac12lang1-10rang111 and frac12 lang211rang-111 edge and
screw dislocations in L12 Ni3 Al has been consideredThe interaction of frac12lang1-10rang111 and lang211rang-111 edge and
screw dislocations with an isolated L12 Ni3 Al inclusion has
been investigated and stress-strain curves have been
obtained
7272019 Recent advances in large scale MD modelling of dislocations in two-phase Ni-based alloys
httpslidepdfcomreaderfullrecent-advances-in-large-scale-md-modelling-of-dislocations-in-two-phase-ni-based 414
Evaluation of the effective γ-surface
∆ E(x y)=E(x y)-E 0 ( ) ( ) 1 1 2 2 min eff E x y E x y x y∆ = ∆
1 2 1 2 [110 ]
1 2 1 2 [112 ]
x x x x x x
y y y y y y
α
α
= + = + minus
= + = + minus(VVitek 1968)
7272019 Recent advances in large scale MD modelling of dislocations in two-phase Ni-based alloys
httpslidepdfcomreaderfullrecent-advances-in-large-scale-md-modelling-of-dislocations-in-two-phase-ni-based 514
00 05 10 15 20
00
15
30
45
60
[110]
[ 1 - 1 2 ]
0
03667
07333
1100
1467
1833
2200
Ni3 Al (fixed)
00 05 10 15 20
00
15
30
45
60
[110]
[ 1 -
1 2 ]
0
01833
03667
05500
07333
09167
1100
1283
1467
1650
1833
2017
2200
Ni3 Al (variable)
γ-surfaces of 111 planes in L12 Ni3 Al
0
1 2 2
00
0
1 2 200
6
6
2
00
6
6
2
000
usual effective
7272019 Recent advances in large scale MD modelling of dislocations in two-phase Ni-based alloys
httpslidepdfcomreaderfullrecent-advances-in-large-scale-md-modelling-of-dislocations-in-two-phase-ni-based 614
2 6
6
0
2 200
[110]
[ 1 - 1 2 ]
Perfect crystal (PC)Intrinsic stacking fault (ISF)Extrinsic stacking fault (ESF)Complex stacking fault (CSF)
Antiphase boundary (APB)Complex extrinsic stacking
fault (CESF)
EAM Present work
ISF 51 62
ESF - 74
CSF 202 217
APB 252 278
CESF - 271
Planar fault energies mJm2
Five stable planar faults in 111 L12 Ni3 Al
7272019 Recent advances in large scale MD modelling of dislocations in two-phase Ni-based alloys
httpslidepdfcomreaderfullrecent-advances-in-large-scale-md-modelling-of-dislocations-in-two-phase-ni-based 714
Interaction of frac12lang110rang edge dislocation with an
isolated L12 Ni3 Al inclusion
0000 0002 0004 0006 0008
0
50
100
150
200
S t r e s s
M P a
Strain
12[110] edge dislocation
frac12lang110rang e
frac12lang110rang e
1
2
1 2
7272019 Recent advances in large scale MD modelling of dislocations in two-phase Ni-based alloys
httpslidepdfcomreaderfullrecent-advances-in-large-scale-md-modelling-of-dislocations-in-two-phase-ni-based 814
0000 0002 0004 0006 0008
0
25
50
75
100
S t r e s s
M P a
Strain
Pair of 12[110] edge dislocations
Interaction of a pair of frac12lang110rang edge dislocations
with an isolated L12 Ni3 Al inclusion
2x frac12lang110range
2x frac12lang110range
7272019 Recent advances in large scale MD modelling of dislocations in two-phase Ni-based alloys
httpslidepdfcomreaderfullrecent-advances-in-large-scale-md-modelling-of-dislocations-in-two-phase-ni-based 914
0000 0002 0004 0006 0008
0
80
160
240
S t r e s s
M P a
Strain
12[110] screw dislocation
Interaction of frac12lang110rang screw dislocation with an
isolated L12 Ni3 Al inclusion
frac12lang110rang s
frac12lang110rang s
7272019 Recent advances in large scale MD modelling of dislocations in two-phase Ni-based alloys
httpslidepdfcomreaderfullrecent-advances-in-large-scale-md-modelling-of-dislocations-in-two-phase-ni-based 1014
0000 0002 0004 0006 0008
0
50
100
150
S t r e s s
M P a
Strain
Pair of 12[110] screw dislocations
2x frac12lang110rangs
Interaction of a pair of frac12lang110rang screw dislocations
with an isolated L12 Ni3 Al inclusion
2x frac12lang110rangs
1
1
2
2
7272019 Recent advances in large scale MD modelling of dislocations in two-phase Ni-based alloys
httpslidepdfcomreaderfullrecent-advances-in-large-scale-md-modelling-of-dislocations-in-two-phase-ni-based 1114
Comparison of the critical resolved shear stress
for frac12lang110rang screw and edge dislocations
0000 0002 0004 0006 0008
0
50
100
150
200
S t r e s s
M P a
Strain
12[110] edge dislocation
0000 0002 0004 0006 0008
0
25
50
75
100
S t r e s s
M P a
Strain
Pair of 12[110] edge dislocations
0000 0002 0004 0006 0008
0
50
100
150
S t r e s s
M P a
Strain
Pair of 12[110] screw dislocations
0000 0002 0004 0006 0008
0
80
160
240
S t r e s s
M P a
Strain
12[110] screw dislocation
7272019 Recent advances in large scale MD modelling of dislocations in two-phase Ni-based alloys
httpslidepdfcomreaderfullrecent-advances-in-large-scale-md-modelling-of-dislocations-in-two-phase-ni-based 1214
0000 0004 0008 0012 0016
0
200
400
600
800
S t r e s s
M P a
Strain
12[211] Edge dislocation
Interaction of frac12lang211rang edge dislocation with an
isolated L12 Ni3 Al inclusion
frac12lang211range1
2
1 2
7272019 Recent advances in large scale MD modelling of dislocations in two-phase Ni-based alloys
httpslidepdfcomreaderfullrecent-advances-in-large-scale-md-modelling-of-dislocations-in-two-phase-ni-based 1314
0000 0002 0004 0006 0008 0010
0
10
20
30
40
50
60
S t r e s s
M P a
Strain
Pair of 12[211] screw dislocations
Interaction of lang211rang screw dislocation with an
isolated L12 Ni3 Al inclusion
2xfrac12lang211rangs
2xfrac12lang211rangs
7272019 Recent advances in large scale MD modelling of dislocations in two-phase Ni-based alloys
httpslidepdfcomreaderfullrecent-advances-in-large-scale-md-modelling-of-dislocations-in-two-phase-ni-based 1414
Conclusions
The well-known approach of evaluation of the interplanar atomic misfit energy (γ-surface) has been extended to the
case of the relative shift of two half-crystals in two adjacent
planes
The effective γ-surfaces in 111 plane in L12 Ni3 Al has been
obtained
Five stable planar stacking faults in L12 Ni3 Al has been
found The existence of CESF in L12 Ni3 Al has never been
reported before
Dissociation of frac12lang1-10rang111 and frac12 lang211rang-111 edge and
screw dislocations in L12 Ni3 Al has been consideredThe interaction of frac12lang1-10rang111 and lang211rang-111 edge and
screw dislocations with an isolated L12 Ni3 Al inclusion has
been investigated and stress-strain curves have been
obtained
7272019 Recent advances in large scale MD modelling of dislocations in two-phase Ni-based alloys
httpslidepdfcomreaderfullrecent-advances-in-large-scale-md-modelling-of-dislocations-in-two-phase-ni-based 514
00 05 10 15 20
00
15
30
45
60
[110]
[ 1 - 1 2 ]
0
03667
07333
1100
1467
1833
2200
Ni3 Al (fixed)
00 05 10 15 20
00
15
30
45
60
[110]
[ 1 -
1 2 ]
0
01833
03667
05500
07333
09167
1100
1283
1467
1650
1833
2017
2200
Ni3 Al (variable)
γ-surfaces of 111 planes in L12 Ni3 Al
0
1 2 2
00
0
1 2 200
6
6
2
00
6
6
2
000
usual effective
7272019 Recent advances in large scale MD modelling of dislocations in two-phase Ni-based alloys
httpslidepdfcomreaderfullrecent-advances-in-large-scale-md-modelling-of-dislocations-in-two-phase-ni-based 614
2 6
6
0
2 200
[110]
[ 1 - 1 2 ]
Perfect crystal (PC)Intrinsic stacking fault (ISF)Extrinsic stacking fault (ESF)Complex stacking fault (CSF)
Antiphase boundary (APB)Complex extrinsic stacking
fault (CESF)
EAM Present work
ISF 51 62
ESF - 74
CSF 202 217
APB 252 278
CESF - 271
Planar fault energies mJm2
Five stable planar faults in 111 L12 Ni3 Al
7272019 Recent advances in large scale MD modelling of dislocations in two-phase Ni-based alloys
httpslidepdfcomreaderfullrecent-advances-in-large-scale-md-modelling-of-dislocations-in-two-phase-ni-based 714
Interaction of frac12lang110rang edge dislocation with an
isolated L12 Ni3 Al inclusion
0000 0002 0004 0006 0008
0
50
100
150
200
S t r e s s
M P a
Strain
12[110] edge dislocation
frac12lang110rang e
frac12lang110rang e
1
2
1 2
7272019 Recent advances in large scale MD modelling of dislocations in two-phase Ni-based alloys
httpslidepdfcomreaderfullrecent-advances-in-large-scale-md-modelling-of-dislocations-in-two-phase-ni-based 814
0000 0002 0004 0006 0008
0
25
50
75
100
S t r e s s
M P a
Strain
Pair of 12[110] edge dislocations
Interaction of a pair of frac12lang110rang edge dislocations
with an isolated L12 Ni3 Al inclusion
2x frac12lang110range
2x frac12lang110range
7272019 Recent advances in large scale MD modelling of dislocations in two-phase Ni-based alloys
httpslidepdfcomreaderfullrecent-advances-in-large-scale-md-modelling-of-dislocations-in-two-phase-ni-based 914
0000 0002 0004 0006 0008
0
80
160
240
S t r e s s
M P a
Strain
12[110] screw dislocation
Interaction of frac12lang110rang screw dislocation with an
isolated L12 Ni3 Al inclusion
frac12lang110rang s
frac12lang110rang s
7272019 Recent advances in large scale MD modelling of dislocations in two-phase Ni-based alloys
httpslidepdfcomreaderfullrecent-advances-in-large-scale-md-modelling-of-dislocations-in-two-phase-ni-based 1014
0000 0002 0004 0006 0008
0
50
100
150
S t r e s s
M P a
Strain
Pair of 12[110] screw dislocations
2x frac12lang110rangs
Interaction of a pair of frac12lang110rang screw dislocations
with an isolated L12 Ni3 Al inclusion
2x frac12lang110rangs
1
1
2
2
7272019 Recent advances in large scale MD modelling of dislocations in two-phase Ni-based alloys
httpslidepdfcomreaderfullrecent-advances-in-large-scale-md-modelling-of-dislocations-in-two-phase-ni-based 1114
Comparison of the critical resolved shear stress
for frac12lang110rang screw and edge dislocations
0000 0002 0004 0006 0008
0
50
100
150
200
S t r e s s
M P a
Strain
12[110] edge dislocation
0000 0002 0004 0006 0008
0
25
50
75
100
S t r e s s
M P a
Strain
Pair of 12[110] edge dislocations
0000 0002 0004 0006 0008
0
50
100
150
S t r e s s
M P a
Strain
Pair of 12[110] screw dislocations
0000 0002 0004 0006 0008
0
80
160
240
S t r e s s
M P a
Strain
12[110] screw dislocation
7272019 Recent advances in large scale MD modelling of dislocations in two-phase Ni-based alloys
httpslidepdfcomreaderfullrecent-advances-in-large-scale-md-modelling-of-dislocations-in-two-phase-ni-based 1214
0000 0004 0008 0012 0016
0
200
400
600
800
S t r e s s
M P a
Strain
12[211] Edge dislocation
Interaction of frac12lang211rang edge dislocation with an
isolated L12 Ni3 Al inclusion
frac12lang211range1
2
1 2
7272019 Recent advances in large scale MD modelling of dislocations in two-phase Ni-based alloys
httpslidepdfcomreaderfullrecent-advances-in-large-scale-md-modelling-of-dislocations-in-two-phase-ni-based 1314
0000 0002 0004 0006 0008 0010
0
10
20
30
40
50
60
S t r e s s
M P a
Strain
Pair of 12[211] screw dislocations
Interaction of lang211rang screw dislocation with an
isolated L12 Ni3 Al inclusion
2xfrac12lang211rangs
2xfrac12lang211rangs
7272019 Recent advances in large scale MD modelling of dislocations in two-phase Ni-based alloys
httpslidepdfcomreaderfullrecent-advances-in-large-scale-md-modelling-of-dislocations-in-two-phase-ni-based 1414
Conclusions
The well-known approach of evaluation of the interplanar atomic misfit energy (γ-surface) has been extended to the
case of the relative shift of two half-crystals in two adjacent
planes
The effective γ-surfaces in 111 plane in L12 Ni3 Al has been
obtained
Five stable planar stacking faults in L12 Ni3 Al has been
found The existence of CESF in L12 Ni3 Al has never been
reported before
Dissociation of frac12lang1-10rang111 and frac12 lang211rang-111 edge and
screw dislocations in L12 Ni3 Al has been consideredThe interaction of frac12lang1-10rang111 and lang211rang-111 edge and
screw dislocations with an isolated L12 Ni3 Al inclusion has
been investigated and stress-strain curves have been
obtained
7272019 Recent advances in large scale MD modelling of dislocations in two-phase Ni-based alloys
httpslidepdfcomreaderfullrecent-advances-in-large-scale-md-modelling-of-dislocations-in-two-phase-ni-based 614
2 6
6
0
2 200
[110]
[ 1 - 1 2 ]
Perfect crystal (PC)Intrinsic stacking fault (ISF)Extrinsic stacking fault (ESF)Complex stacking fault (CSF)
Antiphase boundary (APB)Complex extrinsic stacking
fault (CESF)
EAM Present work
ISF 51 62
ESF - 74
CSF 202 217
APB 252 278
CESF - 271
Planar fault energies mJm2
Five stable planar faults in 111 L12 Ni3 Al
7272019 Recent advances in large scale MD modelling of dislocations in two-phase Ni-based alloys
httpslidepdfcomreaderfullrecent-advances-in-large-scale-md-modelling-of-dislocations-in-two-phase-ni-based 714
Interaction of frac12lang110rang edge dislocation with an
isolated L12 Ni3 Al inclusion
0000 0002 0004 0006 0008
0
50
100
150
200
S t r e s s
M P a
Strain
12[110] edge dislocation
frac12lang110rang e
frac12lang110rang e
1
2
1 2
7272019 Recent advances in large scale MD modelling of dislocations in two-phase Ni-based alloys
httpslidepdfcomreaderfullrecent-advances-in-large-scale-md-modelling-of-dislocations-in-two-phase-ni-based 814
0000 0002 0004 0006 0008
0
25
50
75
100
S t r e s s
M P a
Strain
Pair of 12[110] edge dislocations
Interaction of a pair of frac12lang110rang edge dislocations
with an isolated L12 Ni3 Al inclusion
2x frac12lang110range
2x frac12lang110range
7272019 Recent advances in large scale MD modelling of dislocations in two-phase Ni-based alloys
httpslidepdfcomreaderfullrecent-advances-in-large-scale-md-modelling-of-dislocations-in-two-phase-ni-based 914
0000 0002 0004 0006 0008
0
80
160
240
S t r e s s
M P a
Strain
12[110] screw dislocation
Interaction of frac12lang110rang screw dislocation with an
isolated L12 Ni3 Al inclusion
frac12lang110rang s
frac12lang110rang s
7272019 Recent advances in large scale MD modelling of dislocations in two-phase Ni-based alloys
httpslidepdfcomreaderfullrecent-advances-in-large-scale-md-modelling-of-dislocations-in-two-phase-ni-based 1014
0000 0002 0004 0006 0008
0
50
100
150
S t r e s s
M P a
Strain
Pair of 12[110] screw dislocations
2x frac12lang110rangs
Interaction of a pair of frac12lang110rang screw dislocations
with an isolated L12 Ni3 Al inclusion
2x frac12lang110rangs
1
1
2
2
7272019 Recent advances in large scale MD modelling of dislocations in two-phase Ni-based alloys
httpslidepdfcomreaderfullrecent-advances-in-large-scale-md-modelling-of-dislocations-in-two-phase-ni-based 1114
Comparison of the critical resolved shear stress
for frac12lang110rang screw and edge dislocations
0000 0002 0004 0006 0008
0
50
100
150
200
S t r e s s
M P a
Strain
12[110] edge dislocation
0000 0002 0004 0006 0008
0
25
50
75
100
S t r e s s
M P a
Strain
Pair of 12[110] edge dislocations
0000 0002 0004 0006 0008
0
50
100
150
S t r e s s
M P a
Strain
Pair of 12[110] screw dislocations
0000 0002 0004 0006 0008
0
80
160
240
S t r e s s
M P a
Strain
12[110] screw dislocation
7272019 Recent advances in large scale MD modelling of dislocations in two-phase Ni-based alloys
httpslidepdfcomreaderfullrecent-advances-in-large-scale-md-modelling-of-dislocations-in-two-phase-ni-based 1214
0000 0004 0008 0012 0016
0
200
400
600
800
S t r e s s
M P a
Strain
12[211] Edge dislocation
Interaction of frac12lang211rang edge dislocation with an
isolated L12 Ni3 Al inclusion
frac12lang211range1
2
1 2
7272019 Recent advances in large scale MD modelling of dislocations in two-phase Ni-based alloys
httpslidepdfcomreaderfullrecent-advances-in-large-scale-md-modelling-of-dislocations-in-two-phase-ni-based 1314
0000 0002 0004 0006 0008 0010
0
10
20
30
40
50
60
S t r e s s
M P a
Strain
Pair of 12[211] screw dislocations
Interaction of lang211rang screw dislocation with an
isolated L12 Ni3 Al inclusion
2xfrac12lang211rangs
2xfrac12lang211rangs
7272019 Recent advances in large scale MD modelling of dislocations in two-phase Ni-based alloys
httpslidepdfcomreaderfullrecent-advances-in-large-scale-md-modelling-of-dislocations-in-two-phase-ni-based 1414
Conclusions
The well-known approach of evaluation of the interplanar atomic misfit energy (γ-surface) has been extended to the
case of the relative shift of two half-crystals in two adjacent
planes
The effective γ-surfaces in 111 plane in L12 Ni3 Al has been
obtained
Five stable planar stacking faults in L12 Ni3 Al has been
found The existence of CESF in L12 Ni3 Al has never been
reported before
Dissociation of frac12lang1-10rang111 and frac12 lang211rang-111 edge and
screw dislocations in L12 Ni3 Al has been consideredThe interaction of frac12lang1-10rang111 and lang211rang-111 edge and
screw dislocations with an isolated L12 Ni3 Al inclusion has
been investigated and stress-strain curves have been
obtained
7272019 Recent advances in large scale MD modelling of dislocations in two-phase Ni-based alloys
httpslidepdfcomreaderfullrecent-advances-in-large-scale-md-modelling-of-dislocations-in-two-phase-ni-based 714
Interaction of frac12lang110rang edge dislocation with an
isolated L12 Ni3 Al inclusion
0000 0002 0004 0006 0008
0
50
100
150
200
S t r e s s
M P a
Strain
12[110] edge dislocation
frac12lang110rang e
frac12lang110rang e
1
2
1 2
7272019 Recent advances in large scale MD modelling of dislocations in two-phase Ni-based alloys
httpslidepdfcomreaderfullrecent-advances-in-large-scale-md-modelling-of-dislocations-in-two-phase-ni-based 814
0000 0002 0004 0006 0008
0
25
50
75
100
S t r e s s
M P a
Strain
Pair of 12[110] edge dislocations
Interaction of a pair of frac12lang110rang edge dislocations
with an isolated L12 Ni3 Al inclusion
2x frac12lang110range
2x frac12lang110range
7272019 Recent advances in large scale MD modelling of dislocations in two-phase Ni-based alloys
httpslidepdfcomreaderfullrecent-advances-in-large-scale-md-modelling-of-dislocations-in-two-phase-ni-based 914
0000 0002 0004 0006 0008
0
80
160
240
S t r e s s
M P a
Strain
12[110] screw dislocation
Interaction of frac12lang110rang screw dislocation with an
isolated L12 Ni3 Al inclusion
frac12lang110rang s
frac12lang110rang s
7272019 Recent advances in large scale MD modelling of dislocations in two-phase Ni-based alloys
httpslidepdfcomreaderfullrecent-advances-in-large-scale-md-modelling-of-dislocations-in-two-phase-ni-based 1014
0000 0002 0004 0006 0008
0
50
100
150
S t r e s s
M P a
Strain
Pair of 12[110] screw dislocations
2x frac12lang110rangs
Interaction of a pair of frac12lang110rang screw dislocations
with an isolated L12 Ni3 Al inclusion
2x frac12lang110rangs
1
1
2
2
7272019 Recent advances in large scale MD modelling of dislocations in two-phase Ni-based alloys
httpslidepdfcomreaderfullrecent-advances-in-large-scale-md-modelling-of-dislocations-in-two-phase-ni-based 1114
Comparison of the critical resolved shear stress
for frac12lang110rang screw and edge dislocations
0000 0002 0004 0006 0008
0
50
100
150
200
S t r e s s
M P a
Strain
12[110] edge dislocation
0000 0002 0004 0006 0008
0
25
50
75
100
S t r e s s
M P a
Strain
Pair of 12[110] edge dislocations
0000 0002 0004 0006 0008
0
50
100
150
S t r e s s
M P a
Strain
Pair of 12[110] screw dislocations
0000 0002 0004 0006 0008
0
80
160
240
S t r e s s
M P a
Strain
12[110] screw dislocation
7272019 Recent advances in large scale MD modelling of dislocations in two-phase Ni-based alloys
httpslidepdfcomreaderfullrecent-advances-in-large-scale-md-modelling-of-dislocations-in-two-phase-ni-based 1214
0000 0004 0008 0012 0016
0
200
400
600
800
S t r e s s
M P a
Strain
12[211] Edge dislocation
Interaction of frac12lang211rang edge dislocation with an
isolated L12 Ni3 Al inclusion
frac12lang211range1
2
1 2
7272019 Recent advances in large scale MD modelling of dislocations in two-phase Ni-based alloys
httpslidepdfcomreaderfullrecent-advances-in-large-scale-md-modelling-of-dislocations-in-two-phase-ni-based 1314
0000 0002 0004 0006 0008 0010
0
10
20
30
40
50
60
S t r e s s
M P a
Strain
Pair of 12[211] screw dislocations
Interaction of lang211rang screw dislocation with an
isolated L12 Ni3 Al inclusion
2xfrac12lang211rangs
2xfrac12lang211rangs
7272019 Recent advances in large scale MD modelling of dislocations in two-phase Ni-based alloys
httpslidepdfcomreaderfullrecent-advances-in-large-scale-md-modelling-of-dislocations-in-two-phase-ni-based 1414
Conclusions
The well-known approach of evaluation of the interplanar atomic misfit energy (γ-surface) has been extended to the
case of the relative shift of two half-crystals in two adjacent
planes
The effective γ-surfaces in 111 plane in L12 Ni3 Al has been
obtained
Five stable planar stacking faults in L12 Ni3 Al has been
found The existence of CESF in L12 Ni3 Al has never been
reported before
Dissociation of frac12lang1-10rang111 and frac12 lang211rang-111 edge and
screw dislocations in L12 Ni3 Al has been consideredThe interaction of frac12lang1-10rang111 and lang211rang-111 edge and
screw dislocations with an isolated L12 Ni3 Al inclusion has
been investigated and stress-strain curves have been
obtained
7272019 Recent advances in large scale MD modelling of dislocations in two-phase Ni-based alloys
httpslidepdfcomreaderfullrecent-advances-in-large-scale-md-modelling-of-dislocations-in-two-phase-ni-based 814
0000 0002 0004 0006 0008
0
25
50
75
100
S t r e s s
M P a
Strain
Pair of 12[110] edge dislocations
Interaction of a pair of frac12lang110rang edge dislocations
with an isolated L12 Ni3 Al inclusion
2x frac12lang110range
2x frac12lang110range
7272019 Recent advances in large scale MD modelling of dislocations in two-phase Ni-based alloys
httpslidepdfcomreaderfullrecent-advances-in-large-scale-md-modelling-of-dislocations-in-two-phase-ni-based 914
0000 0002 0004 0006 0008
0
80
160
240
S t r e s s
M P a
Strain
12[110] screw dislocation
Interaction of frac12lang110rang screw dislocation with an
isolated L12 Ni3 Al inclusion
frac12lang110rang s
frac12lang110rang s
7272019 Recent advances in large scale MD modelling of dislocations in two-phase Ni-based alloys
httpslidepdfcomreaderfullrecent-advances-in-large-scale-md-modelling-of-dislocations-in-two-phase-ni-based 1014
0000 0002 0004 0006 0008
0
50
100
150
S t r e s s
M P a
Strain
Pair of 12[110] screw dislocations
2x frac12lang110rangs
Interaction of a pair of frac12lang110rang screw dislocations
with an isolated L12 Ni3 Al inclusion
2x frac12lang110rangs
1
1
2
2
7272019 Recent advances in large scale MD modelling of dislocations in two-phase Ni-based alloys
httpslidepdfcomreaderfullrecent-advances-in-large-scale-md-modelling-of-dislocations-in-two-phase-ni-based 1114
Comparison of the critical resolved shear stress
for frac12lang110rang screw and edge dislocations
0000 0002 0004 0006 0008
0
50
100
150
200
S t r e s s
M P a
Strain
12[110] edge dislocation
0000 0002 0004 0006 0008
0
25
50
75
100
S t r e s s
M P a
Strain
Pair of 12[110] edge dislocations
0000 0002 0004 0006 0008
0
50
100
150
S t r e s s
M P a
Strain
Pair of 12[110] screw dislocations
0000 0002 0004 0006 0008
0
80
160
240
S t r e s s
M P a
Strain
12[110] screw dislocation
7272019 Recent advances in large scale MD modelling of dislocations in two-phase Ni-based alloys
httpslidepdfcomreaderfullrecent-advances-in-large-scale-md-modelling-of-dislocations-in-two-phase-ni-based 1214
0000 0004 0008 0012 0016
0
200
400
600
800
S t r e s s
M P a
Strain
12[211] Edge dislocation
Interaction of frac12lang211rang edge dislocation with an
isolated L12 Ni3 Al inclusion
frac12lang211range1
2
1 2
7272019 Recent advances in large scale MD modelling of dislocations in two-phase Ni-based alloys
httpslidepdfcomreaderfullrecent-advances-in-large-scale-md-modelling-of-dislocations-in-two-phase-ni-based 1314
0000 0002 0004 0006 0008 0010
0
10
20
30
40
50
60
S t r e s s
M P a
Strain
Pair of 12[211] screw dislocations
Interaction of lang211rang screw dislocation with an
isolated L12 Ni3 Al inclusion
2xfrac12lang211rangs
2xfrac12lang211rangs
7272019 Recent advances in large scale MD modelling of dislocations in two-phase Ni-based alloys
httpslidepdfcomreaderfullrecent-advances-in-large-scale-md-modelling-of-dislocations-in-two-phase-ni-based 1414
Conclusions
The well-known approach of evaluation of the interplanar atomic misfit energy (γ-surface) has been extended to the
case of the relative shift of two half-crystals in two adjacent
planes
The effective γ-surfaces in 111 plane in L12 Ni3 Al has been
obtained
Five stable planar stacking faults in L12 Ni3 Al has been
found The existence of CESF in L12 Ni3 Al has never been
reported before
Dissociation of frac12lang1-10rang111 and frac12 lang211rang-111 edge and
screw dislocations in L12 Ni3 Al has been consideredThe interaction of frac12lang1-10rang111 and lang211rang-111 edge and
screw dislocations with an isolated L12 Ni3 Al inclusion has
been investigated and stress-strain curves have been
obtained
7272019 Recent advances in large scale MD modelling of dislocations in two-phase Ni-based alloys
httpslidepdfcomreaderfullrecent-advances-in-large-scale-md-modelling-of-dislocations-in-two-phase-ni-based 914
0000 0002 0004 0006 0008
0
80
160
240
S t r e s s
M P a
Strain
12[110] screw dislocation
Interaction of frac12lang110rang screw dislocation with an
isolated L12 Ni3 Al inclusion
frac12lang110rang s
frac12lang110rang s
7272019 Recent advances in large scale MD modelling of dislocations in two-phase Ni-based alloys
httpslidepdfcomreaderfullrecent-advances-in-large-scale-md-modelling-of-dislocations-in-two-phase-ni-based 1014
0000 0002 0004 0006 0008
0
50
100
150
S t r e s s
M P a
Strain
Pair of 12[110] screw dislocations
2x frac12lang110rangs
Interaction of a pair of frac12lang110rang screw dislocations
with an isolated L12 Ni3 Al inclusion
2x frac12lang110rangs
1
1
2
2
7272019 Recent advances in large scale MD modelling of dislocations in two-phase Ni-based alloys
httpslidepdfcomreaderfullrecent-advances-in-large-scale-md-modelling-of-dislocations-in-two-phase-ni-based 1114
Comparison of the critical resolved shear stress
for frac12lang110rang screw and edge dislocations
0000 0002 0004 0006 0008
0
50
100
150
200
S t r e s s
M P a
Strain
12[110] edge dislocation
0000 0002 0004 0006 0008
0
25
50
75
100
S t r e s s
M P a
Strain
Pair of 12[110] edge dislocations
0000 0002 0004 0006 0008
0
50
100
150
S t r e s s
M P a
Strain
Pair of 12[110] screw dislocations
0000 0002 0004 0006 0008
0
80
160
240
S t r e s s
M P a
Strain
12[110] screw dislocation
7272019 Recent advances in large scale MD modelling of dislocations in two-phase Ni-based alloys
httpslidepdfcomreaderfullrecent-advances-in-large-scale-md-modelling-of-dislocations-in-two-phase-ni-based 1214
0000 0004 0008 0012 0016
0
200
400
600
800
S t r e s s
M P a
Strain
12[211] Edge dislocation
Interaction of frac12lang211rang edge dislocation with an
isolated L12 Ni3 Al inclusion
frac12lang211range1
2
1 2
7272019 Recent advances in large scale MD modelling of dislocations in two-phase Ni-based alloys
httpslidepdfcomreaderfullrecent-advances-in-large-scale-md-modelling-of-dislocations-in-two-phase-ni-based 1314
0000 0002 0004 0006 0008 0010
0
10
20
30
40
50
60
S t r e s s
M P a
Strain
Pair of 12[211] screw dislocations
Interaction of lang211rang screw dislocation with an
isolated L12 Ni3 Al inclusion
2xfrac12lang211rangs
2xfrac12lang211rangs
7272019 Recent advances in large scale MD modelling of dislocations in two-phase Ni-based alloys
httpslidepdfcomreaderfullrecent-advances-in-large-scale-md-modelling-of-dislocations-in-two-phase-ni-based 1414
Conclusions
The well-known approach of evaluation of the interplanar atomic misfit energy (γ-surface) has been extended to the
case of the relative shift of two half-crystals in two adjacent
planes
The effective γ-surfaces in 111 plane in L12 Ni3 Al has been
obtained
Five stable planar stacking faults in L12 Ni3 Al has been
found The existence of CESF in L12 Ni3 Al has never been
reported before
Dissociation of frac12lang1-10rang111 and frac12 lang211rang-111 edge and
screw dislocations in L12 Ni3 Al has been consideredThe interaction of frac12lang1-10rang111 and lang211rang-111 edge and
screw dislocations with an isolated L12 Ni3 Al inclusion has
been investigated and stress-strain curves have been
obtained
7272019 Recent advances in large scale MD modelling of dislocations in two-phase Ni-based alloys
httpslidepdfcomreaderfullrecent-advances-in-large-scale-md-modelling-of-dislocations-in-two-phase-ni-based 1014
0000 0002 0004 0006 0008
0
50
100
150
S t r e s s
M P a
Strain
Pair of 12[110] screw dislocations
2x frac12lang110rangs
Interaction of a pair of frac12lang110rang screw dislocations
with an isolated L12 Ni3 Al inclusion
2x frac12lang110rangs
1
1
2
2
7272019 Recent advances in large scale MD modelling of dislocations in two-phase Ni-based alloys
httpslidepdfcomreaderfullrecent-advances-in-large-scale-md-modelling-of-dislocations-in-two-phase-ni-based 1114
Comparison of the critical resolved shear stress
for frac12lang110rang screw and edge dislocations
0000 0002 0004 0006 0008
0
50
100
150
200
S t r e s s
M P a
Strain
12[110] edge dislocation
0000 0002 0004 0006 0008
0
25
50
75
100
S t r e s s
M P a
Strain
Pair of 12[110] edge dislocations
0000 0002 0004 0006 0008
0
50
100
150
S t r e s s
M P a
Strain
Pair of 12[110] screw dislocations
0000 0002 0004 0006 0008
0
80
160
240
S t r e s s
M P a
Strain
12[110] screw dislocation
7272019 Recent advances in large scale MD modelling of dislocations in two-phase Ni-based alloys
httpslidepdfcomreaderfullrecent-advances-in-large-scale-md-modelling-of-dislocations-in-two-phase-ni-based 1214
0000 0004 0008 0012 0016
0
200
400
600
800
S t r e s s
M P a
Strain
12[211] Edge dislocation
Interaction of frac12lang211rang edge dislocation with an
isolated L12 Ni3 Al inclusion
frac12lang211range1
2
1 2
7272019 Recent advances in large scale MD modelling of dislocations in two-phase Ni-based alloys
httpslidepdfcomreaderfullrecent-advances-in-large-scale-md-modelling-of-dislocations-in-two-phase-ni-based 1314
0000 0002 0004 0006 0008 0010
0
10
20
30
40
50
60
S t r e s s
M P a
Strain
Pair of 12[211] screw dislocations
Interaction of lang211rang screw dislocation with an
isolated L12 Ni3 Al inclusion
2xfrac12lang211rangs
2xfrac12lang211rangs
7272019 Recent advances in large scale MD modelling of dislocations in two-phase Ni-based alloys
httpslidepdfcomreaderfullrecent-advances-in-large-scale-md-modelling-of-dislocations-in-two-phase-ni-based 1414
Conclusions
The well-known approach of evaluation of the interplanar atomic misfit energy (γ-surface) has been extended to the
case of the relative shift of two half-crystals in two adjacent
planes
The effective γ-surfaces in 111 plane in L12 Ni3 Al has been
obtained
Five stable planar stacking faults in L12 Ni3 Al has been
found The existence of CESF in L12 Ni3 Al has never been
reported before
Dissociation of frac12lang1-10rang111 and frac12 lang211rang-111 edge and
screw dislocations in L12 Ni3 Al has been consideredThe interaction of frac12lang1-10rang111 and lang211rang-111 edge and
screw dislocations with an isolated L12 Ni3 Al inclusion has
been investigated and stress-strain curves have been
obtained
7272019 Recent advances in large scale MD modelling of dislocations in two-phase Ni-based alloys
httpslidepdfcomreaderfullrecent-advances-in-large-scale-md-modelling-of-dislocations-in-two-phase-ni-based 1114
Comparison of the critical resolved shear stress
for frac12lang110rang screw and edge dislocations
0000 0002 0004 0006 0008
0
50
100
150
200
S t r e s s
M P a
Strain
12[110] edge dislocation
0000 0002 0004 0006 0008
0
25
50
75
100
S t r e s s
M P a
Strain
Pair of 12[110] edge dislocations
0000 0002 0004 0006 0008
0
50
100
150
S t r e s s
M P a
Strain
Pair of 12[110] screw dislocations
0000 0002 0004 0006 0008
0
80
160
240
S t r e s s
M P a
Strain
12[110] screw dislocation
7272019 Recent advances in large scale MD modelling of dislocations in two-phase Ni-based alloys
httpslidepdfcomreaderfullrecent-advances-in-large-scale-md-modelling-of-dislocations-in-two-phase-ni-based 1214
0000 0004 0008 0012 0016
0
200
400
600
800
S t r e s s
M P a
Strain
12[211] Edge dislocation
Interaction of frac12lang211rang edge dislocation with an
isolated L12 Ni3 Al inclusion
frac12lang211range1
2
1 2
7272019 Recent advances in large scale MD modelling of dislocations in two-phase Ni-based alloys
httpslidepdfcomreaderfullrecent-advances-in-large-scale-md-modelling-of-dislocations-in-two-phase-ni-based 1314
0000 0002 0004 0006 0008 0010
0
10
20
30
40
50
60
S t r e s s
M P a
Strain
Pair of 12[211] screw dislocations
Interaction of lang211rang screw dislocation with an
isolated L12 Ni3 Al inclusion
2xfrac12lang211rangs
2xfrac12lang211rangs
7272019 Recent advances in large scale MD modelling of dislocations in two-phase Ni-based alloys
httpslidepdfcomreaderfullrecent-advances-in-large-scale-md-modelling-of-dislocations-in-two-phase-ni-based 1414
Conclusions
The well-known approach of evaluation of the interplanar atomic misfit energy (γ-surface) has been extended to the
case of the relative shift of two half-crystals in two adjacent
planes
The effective γ-surfaces in 111 plane in L12 Ni3 Al has been
obtained
Five stable planar stacking faults in L12 Ni3 Al has been
found The existence of CESF in L12 Ni3 Al has never been
reported before
Dissociation of frac12lang1-10rang111 and frac12 lang211rang-111 edge and
screw dislocations in L12 Ni3 Al has been consideredThe interaction of frac12lang1-10rang111 and lang211rang-111 edge and
screw dislocations with an isolated L12 Ni3 Al inclusion has
been investigated and stress-strain curves have been
obtained
7272019 Recent advances in large scale MD modelling of dislocations in two-phase Ni-based alloys
httpslidepdfcomreaderfullrecent-advances-in-large-scale-md-modelling-of-dislocations-in-two-phase-ni-based 1214
0000 0004 0008 0012 0016
0
200
400
600
800
S t r e s s
M P a
Strain
12[211] Edge dislocation
Interaction of frac12lang211rang edge dislocation with an
isolated L12 Ni3 Al inclusion
frac12lang211range1
2
1 2
7272019 Recent advances in large scale MD modelling of dislocations in two-phase Ni-based alloys
httpslidepdfcomreaderfullrecent-advances-in-large-scale-md-modelling-of-dislocations-in-two-phase-ni-based 1314
0000 0002 0004 0006 0008 0010
0
10
20
30
40
50
60
S t r e s s
M P a
Strain
Pair of 12[211] screw dislocations
Interaction of lang211rang screw dislocation with an
isolated L12 Ni3 Al inclusion
2xfrac12lang211rangs
2xfrac12lang211rangs
7272019 Recent advances in large scale MD modelling of dislocations in two-phase Ni-based alloys
httpslidepdfcomreaderfullrecent-advances-in-large-scale-md-modelling-of-dislocations-in-two-phase-ni-based 1414
Conclusions
The well-known approach of evaluation of the interplanar atomic misfit energy (γ-surface) has been extended to the
case of the relative shift of two half-crystals in two adjacent
planes
The effective γ-surfaces in 111 plane in L12 Ni3 Al has been
obtained
Five stable planar stacking faults in L12 Ni3 Al has been
found The existence of CESF in L12 Ni3 Al has never been
reported before
Dissociation of frac12lang1-10rang111 and frac12 lang211rang-111 edge and
screw dislocations in L12 Ni3 Al has been consideredThe interaction of frac12lang1-10rang111 and lang211rang-111 edge and
screw dislocations with an isolated L12 Ni3 Al inclusion has
been investigated and stress-strain curves have been
obtained
7272019 Recent advances in large scale MD modelling of dislocations in two-phase Ni-based alloys
httpslidepdfcomreaderfullrecent-advances-in-large-scale-md-modelling-of-dislocations-in-two-phase-ni-based 1314
0000 0002 0004 0006 0008 0010
0
10
20
30
40
50
60
S t r e s s
M P a
Strain
Pair of 12[211] screw dislocations
Interaction of lang211rang screw dislocation with an
isolated L12 Ni3 Al inclusion
2xfrac12lang211rangs
2xfrac12lang211rangs
7272019 Recent advances in large scale MD modelling of dislocations in two-phase Ni-based alloys
httpslidepdfcomreaderfullrecent-advances-in-large-scale-md-modelling-of-dislocations-in-two-phase-ni-based 1414
Conclusions
The well-known approach of evaluation of the interplanar atomic misfit energy (γ-surface) has been extended to the
case of the relative shift of two half-crystals in two adjacent
planes
The effective γ-surfaces in 111 plane in L12 Ni3 Al has been
obtained
Five stable planar stacking faults in L12 Ni3 Al has been
found The existence of CESF in L12 Ni3 Al has never been
reported before
Dissociation of frac12lang1-10rang111 and frac12 lang211rang-111 edge and
screw dislocations in L12 Ni3 Al has been consideredThe interaction of frac12lang1-10rang111 and lang211rang-111 edge and
screw dislocations with an isolated L12 Ni3 Al inclusion has
been investigated and stress-strain curves have been
obtained
7272019 Recent advances in large scale MD modelling of dislocations in two-phase Ni-based alloys
httpslidepdfcomreaderfullrecent-advances-in-large-scale-md-modelling-of-dislocations-in-two-phase-ni-based 1414
Conclusions
The well-known approach of evaluation of the interplanar atomic misfit energy (γ-surface) has been extended to the
case of the relative shift of two half-crystals in two adjacent
planes
The effective γ-surfaces in 111 plane in L12 Ni3 Al has been
obtained
Five stable planar stacking faults in L12 Ni3 Al has been
found The existence of CESF in L12 Ni3 Al has never been
reported before
Dissociation of frac12lang1-10rang111 and frac12 lang211rang-111 edge and
screw dislocations in L12 Ni3 Al has been consideredThe interaction of frac12lang1-10rang111 and lang211rang-111 edge and
screw dislocations with an isolated L12 Ni3 Al inclusion has
been investigated and stress-strain curves have been
obtained
