Fig. 1 Atomic structure model of the Ni/Ni3Al coherent interface with an edge dislocation in matrix (γ phase). There are 3911 Ni atoms (gray) in γ phase, 32 Ni atoms (blue) and 27 Al atoms (pink) in γ′ phase (red square)

Fig. 2 Stress-strain curves of pure Ni at various tensile rates 0.01, 0.003, 0.0003 and 0.00003/ps: a EAM, b ReaxFF

Fig. 3 Stress-strain curves of tension simulations using EAM and ReaxFF at various temperatures 50 K, 300 K, 1000 K, 1350 K and 2000 K for the four model systems: a and b pure Ni; c and d pure Ni3Al; e and f Ni/Ni3Al interface; g and h Ni/Ni3Al interface with a matrix dislocation

Fig. 4 Stress-strain curves of tension simulations using the EAM and the ReaxFF at various temperatures (50 K, 300 K, 1000 K, 1350 K and 2000 K) for the Ni/Ni3Al models with two different γ′ phase sizes: a and b 1 × 1 × 1 γ′ phase, c and d 3 × 3 × 3 γ′ phase

Fig. 5 Snapshots of the microstructures of Ni/Ni3Al interface at the typical stages of the MD tension simulations at 1000 K using the EAM potential. aε = 0.119 [point 1 in Fig. 3e]; bε = 0.153 (point 2); cε = 0.220 (point 3); dε = 0.254 (point 4); eε = 0.543 (point 5); f color codes of various dislocation types (Fig. S1 of SM)

Fig. 6 Snapshots of the microstructures of Ni/Ni3Al interface at the typical stages of the MD tension simulations at 1000 K using the ReaxFF potential. aε = 0.045 (point 1 in Fig. 3f); bε = 0.321 (point 2); cε = 0.501 (point 3); dε = 1.470 (point 4)

Fig. 7 Snapshot of microstructures of Ni/Ni3Al interface with an edge dislocation under tensions along the [100], [010] and [001] directions using the EAM and the ReaxFF at 1000 K. a [100] EAM; b [100] ReaxFF; c [010] EAM; d [010] ReaxFF; e [001] EAM; f [001] ReaxFF