Recent advances in large scale MD modelling of dislocations in two-phase Ni-based alloys

R.E.Voskoboinikov and C.M.F.Rae

Rolls-Royce University Technology Centre Department of Materials Science and Metallurgy Pembroke Street, Cambridge CB2 3QZ, UK

Motivation
Ni-based alloys have unusual combination of high toughness at 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 materials requires 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.

Outline
The effective -surface of {111} plane in FCC Ni and L12 Ni3Al Five stable planar stacking faults in L12 Ni3Al Interaction of 1-10{111} and 211{-111} edge and screw dislocations with an isolated L12 Ni3Al inclusion Conclusions

Evaluation of the effective -surface

E(x, y)=E(x, y)-E0

(V.Vitek, 1968)

Eeff ( x, y ) = min {E ( x1 , y1 , x2 , y2 )},

x =x1 + x2 , x =x1 + x2 [110 ] y =y1 + y2 , y =y1 + y2 [112 ]

-surfaces of {111} planes in L12 Ni3Al

usual
6.0 6

Ni3Al (fixed)
0 0.3667 0.7333

effective
6 6.0

Ni3Al (variable)
0 0.1833 0.3667 0.5500 0.7333

4.5
1.100 1.467

4.5

0.9167 1.100 1.283 1.467 1.650

[1-12]

[1-12]

6 3.0 2

1.833 2.200

6 3.0 2

1.833 2.017 2.200

1.5

1.5

0.0

00.0

0.5

1 1.0 2

1.5

2.0 2

0.0 0 0.0

0.5

1 1.0 2

1.5

2.0 2

[110]

[110]

Five stable planar faults in {111} L12 Ni3Al

2 6

[1-12]

Perfect crystal (PC) Intrinsic stacking fault (ISF) Extrinsic stacking fault (ESF) Complex stacking fault (CSF) Antiphase boundary (APB) Complex extrinsic stacking fault (CESF)
6

Planar fault energies, mJ/m2

EAM
ISF ESF CSF APB
0 2 2

Present work

51 202 252 -

62 74 217 278 271

CESF

[110]

Interaction of 110 edge dislocation with an isolated L12 Ni3Al inclusion

200
1/2[110] edge dislocation

Stress, MPa

150

110 e

100

50

110 e
2
0.002 0.004 0.006 0.008

0 0.000

Strain

Interaction of a pair of 110 edge dislocations with an isolated L12 Ni3Al inclusion
Pair of 1/2[110] edge dislocations

100

2x 110e

Stress, MPa

75

50

2x 110e
25 0 0.000 0.002 0.004 0.006 0.008

Strain

Interaction of 110 screw dislocation with an isolated L12 Ni3Al inclusion

240
1/2[110] screw dislocation

110 s
Stress, MPa
160

80

110 s
0.002 0.004 0.006 0.008

0 0.000

Strain

Interaction of a pair of 110 screw dislocations with an isolated L12 Ni3Al inclusion
150
Pair of 1/2[110] screw dislocations

Stress, MPa

100

2x 110s

50

2x 110s
0.008

0 0.000

0.002

0.004

0.006

Strain

Comparison of the critical resolved shear stress for 110 screw and edge dislocations
200
1/2[110] edge dislocation

240

1/2[110] screw dislocation

Stress, MPa

Stress, MPa
0.002 0.004 0.006 0.008

150

160

100

80

50

0 0.000

0 0.000 150

0.002

0.004

0.006

0.008

Strain
Pair of 1/2[110] edge dislocations

Strain
Pair of 1/2[110] screw dislocations

100

Stress, MPa

75

50

Stress, MPa

100

50

25

0 0.000

0.002

0.004

0.006

0.008

0 0.000

0.002

0.004

0.006

0.008

Strain

Strain

Interaction of 211 edge dislocation with an isolated L12 Ni3Al inclusion

800
1/2[211] Edge dislocation

600

Stress, MPa

2 1

400

200

211e
0.012 0.016

0 0.000

0.004

0.008

Strain

Interaction of 211 screw dislocation with an isolated L12 Ni3Al inclusion

60
Pair of 1/2[211] screw dislocations

50

Stress, MPa

40 30 20 10 0 0.000

2x211s

2x211s
0.002 0.004 0.006 0.008 0.010

Strain

Conclusions
The well-known approach of evaluation of the interplanar atomic misfit energy (-surface) has been extended to the case of the relative shift of two half-crystals in two adjacent planes. The effective -surfaces in {111} plane in L12 Ni3Al has been obtained. Five stable planar stacking faults in L12 Ni3Al has been found. The existence of CESF in L12 Ni3Al has never been reported before. Dissociation of 1-10{111} and 211{-111} edge and screw dislocations in L12 Ni3Al has been considered. The interaction of 1-10{111} and 211{-111} edge and screw dislocations with an isolated L12 Ni3Al inclusion has been investigated and stress-strain curves have been obtained.