Strengthening Mechanical Properties by Strain-Induced Phase Transition for Ni3Al Alloy

XZ Tang and YC Liang and YW Pu and Y Zhou and SC Zhou and Q Chen and LL Zhou, CRYSTAL GROWTH & DESIGN, 25, 6664-6677 (2025).

DOI: 10.1021/acs.cgd.5c00620

Ni-based alloys have limited their applications due to their susceptibility to fracture failure, which can be addressed by enhancing their plasticity and strength through phase transformation. Therefore, molecular dynamics (MD) simulations are used to investigate the stretching of Ni3Al alloy. During the stretching process, the crystal Ni3Al undergoes the phase transition "FCC-BCC-HCP", and the higher the temperature, the slower the rate of phase transition of the crystal. The BCC structure acts as a transition state for phase transitions, which increases the strength and toughness of the alloy. The FCC-BCC transition is consistent with the Nishiyama-Wasserman (N-W) relationship. It is found that the clusters achieve the crystal phase transition by adjusting the positions of the peripheral and central atoms, as analyzed using the maximum standard cluster method. As the strain increases, the complex dislocation locks and dislocations in HCP resist the extension of external stresses, thereby increasing the deformation resistance of the alloy. In this paper, the strain-induced crystal phase transition of Ni3Al is investigated from an atomic point of view, providing theoretical guidance for the preparation of Ni-based alloys with excellent mechanical properties.

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