article · Nanotechnology
Nickel-based single crystal alloys derive their mechanical performance from their two-phase structure and interfaces. Using molecular dynamics simulations, the nanoindentation deformation and microstructural evolution of the material were evaluated across the Ni phase, the Ni3Al phase, and their shared interface. The Ni3Al phase demonstrated the highest indenter reaction force and hardness, along with the most pronounced pop-in events during indentation. These distinct deformation events arise because dislocations in the Ni3Al phase breach the interface barrier to cut into the Ni phase, whereas dislocations inside the Ni phase slip strictly within that phase. Furthermore, the onset depth of adhesion force recovery corresponds to the elastic recovery of the material, with stronger elastic recovery occurring at shallower depths. Variations in potential energy also indicate that fluctuations in the load-displacement curve are closely linked to stacking fault energy.
Nickel-based single crystal alloys are critical for high-performance engineering, but their macroscopic strength depends on nanoscale interactions across phase boundaries. By revealing how microscopic defects propagate across or stay confined within specific crystal phases, these findings clarify the atomic-scale deformation mechanisms that dictate material strength, aiding in the theoretical design and assessment of durable alloy structures.
This work represents early-stage fundamental research based on molecular dynamics simulations. It provides theoretical guidance for materials scientists and design engineers working on the engineering applications of nickel-based single crystal alloys. Because the findings are computational, moving toward real-world industrial use would require experimental validation, physical mechanical testing, and integration into existing alloy design and manufacturing programmes.
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Nickel-based single crystal alloys have excellent mechanical properties due to its unique two-phase structure and interface. Therefore, molecular dynamics methods were used to simulate nanoindentation and microstructural evolution. We found the indenter reaction force and hardness of the Ni<sub>3</sub>Al phase is the largest. The pop-in event in Ni<sub>3</sub>Al phase is more obvious than that in the Ni phase and Ni/Ni<sub>3</sub>Al phase. Because lots of dislocations in the Ni<sub>3</sub>Al phase break through the barrier of the interface and cut into the Ni phase, while dislocations in the Ni phase only slip inside the Ni phase. Moreover, we found that the position of the starting point of the adhesion force recovery is mainly related to the elastic recovery of the material. The stronger the elastic recovery of the phase, the smaller the depth value corresponding to the starting point of the recovery. We further studied the variation of potential energy with indentation depth and found that the change of wave trough of the load-displacement (<i>P</i>-<i>h</i>) curve is related to stacking fault energy. This study has important theoretical guiding significance for the in-depth understanding and engineering application of the mechanical properties of nickel-based single crystal alloys.
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DOI: 10.1088/1361-6528/ac3d62
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