Molecular Dynamics Simulations of Micromechanical Behaviours for AlCoCrFeNi2.1 High Entropy Alloy during Nanoindentation

doi:10.1007/s40195-024-01795-w

Abstract

Abstract:

Eutectic high entropy alloys are noted for their excellent castability and comprehensive mechanical properties. The excellent mechanical properties are closely related to the activation and evolution of deformation mechanisms at the atomic scale. In this work, AlCoCrFeNi_2.1 alloy is taken as the research object. The mechanical behaviors and deformation mechanisms of the FCC and B2 single crystals with different orientations and the FCC/B2 composites with K-S orientation relationship during nanoindentation processes are systematically studied by molecular dynamics simulations. The results show that the mechanical behaviors of FCC single crystals are significantly orientation-dependent, meanwhile, the indentation force of [110] single crystal is the lowest at the elastic-plastic transition point, and that for [100] single crystal is the lowest in plastic deformation stage. Compared with FCC, the stress for B2 single crystals at the elastic-plastic transition point is higher. However, more deformation systems such as stacking faults, twins and dislocation loops are activated in FCC single crystal during the plastic deformation process, resulting in higher indentation force. For composites, the flow stress increases with the increase of B2 phase thickness during the initial stage of deformation. When indenter penetrates heterogeneous interface, the significantly increased deformation system in FCC phase leads to a significant increase in indentation force. The mechanical behaviors and deformation mechanisms depend on the component single crystal. When the thickness of the component layer is less than 15 nm, the heterogeneous interfaces fail to prevent the dislocation slip and improve the indentation force. The results will enrich the plastic deformation mechanisms of multi-principal eutectic alloys and provide guidance for the design of nanocrystalline metallic materials.

Key words: High entropy alloy, Mechanical behavior, Plastic deformation mechanism, Nanoindentation, Molecular dynamics simulation

Ji-Peng Yang, Hai-Feng Zhang, Hong-Chao Ji, Nan Jia. Molecular Dynamics Simulations of Micromechanical Behaviours for AlCoCrFeNi_2.1 High Entropy Alloy during Nanoindentation[J]. Acta Metallurgica Sinica (English Letters), 2025, 38(2): 218-232.

Figures/Tables 12

Fig. 1 Atomic structures of a FCC, b B2 single crystals, c-e composites with different B2 phase thicknesses for nanoindentation

Fig. 2 a Indentation force-indentation depth curves for FCC structure models with [100], [110], and [111] orientations during nanoindentation. b Magnification image of indentation force-indentation depth curves at elastic-plastic transition point

Fig. 3 a1-a3 Atomic structures and b1-b3 dislocation line distributions corresponding to a1-a3 of single crystals with different initial orientations at elastic-plastic transition point

Fig. 4 a1-a3 Atomic structures, b1-b3 dislocation line distributions, and c1-c3 dislocation length of different dislocation kinds corresponding to a1-a3 of single crystals with initial orientations of [100], [110], and [111] at the indentation depth of 3 nm

Fig. 5 a Indentation force-indentation depth curves for B2 structure models with [100], [110], and [111] orientations during nanoindentation. b Magnification image of indentation force-indentation depth curves at elastic-plastic transition point

Fig. 6 a1-a3 Atomic structures and b1-b3 dislocation line distributions corresponding to a1-a3 of single crystals with different initial orientations at elastic-plastic transition point

Fig. 7 a1-a3 Atomic structures, b1-b3 dislocation line distributions, and c1-c3 dislocation length of different dislocation kinds corresponding to a1-a3 of single crystals with initial orientations of [100], [110], and [111] at the indentation depth of 3 nm

Fig. 8 Indentation force-indentation depth curves for [110]-oriented FCC, [111]-oriented B2 single crystals, and FCC/B2 composites with different B2 phase thicknesses during nanoindentation

Fig. 9 Indentation force-indentation depth curve and corresponding a1-a5 atomic structures as well as b1-b5 dislocation line distributions for Composite I at different indentation depths

Fig. 10 Indentation force-indentation depth curve and corresponding a1-a5 atomic structures as well as b1-b5 dislocation line distributions for Composite II at different indentation depths

Fig. 11 Indentation force-indentation depth curve and corresponding a1-a5 atomic structures as well as b1-b5 dislocation line distributions for Composite III at different indentation depths

Fig. 12 Atomic shear strain distribution for simulated Composites at different indentation depths. a1-a3, b1-b3, c1-c3 represented Composite I, II, and III, respectively

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