Warning! Note that elemental potentials taken from alloy descriptions may not work well for the pure species. This is particularly true if the elements were fit for compounds instead of being optimized separately. As with all interatomic potentials, please check to make sure that the performance is adequate for your problem.
Citation: S. Huang, Y. Xiong, S. Ma, J. Zhang, H. Fu, B. Xu, J.-J. Kai, and S. Zhao (2024), "Enhancing the irradiation resistance of L12 intermetallics by incorporating multiple principal elements through computational modeling", Journal of Materials Research and Technology, 30, 9274–9284. DOI: 10.1016/j.jmrt.2024.06.016.
Abstract: Ordered L12 γ′ Ni3Al intermetallics are essential strengthening components to maintain the high strength of Ni-based superalloys and recently developed high entropy alloys at elevated temperatures. Under service conditions, structural disorder is usually encountered in these intermetallics, resulting in significant loss of their strengthening functionality. Thus, retaining the degree of order of the L12 intermetallics is vital for their long-term reliability and serviceability. In this study, atomistic simulations and rate equation analysis are employed to highlight a notable enhancement in the reordering ability of L12 intermetallics by incorporating multiple principal elements. Specifically, we examine the effects of Co and Ti addition on the irradiation-induced disordering and kinetic reordering process of L12 intermetallics. Our results reveal that the incorporation of Ti in the Al sublattice can maintain comparable disordering resistance as Ni3Al. Better yet, the introduction of Ti or Co fosters vacancy migration, which accelerates the kinetic reordering rate during the defect diffusion stage. A synergistic effect of Ti and Co in promoting kinetic reordering is also observed. Our work thus suggests a promising approach for designing irradiation-resistant multicomponent intermetallics, which can retain a high degree of structural order under irradiation with chemical disorder contributed by desirable compositions.
Notes: This potential is designed for simulations focused on understanding and predicting the behavior of irradiation resistance of Ni-Al-Co-Ti system, emphasizing their structural order. The parameters have been refined to accurately reflect the site preference of Ni, Co, Al, and Ti elements in the L12 A3B intermetallic structure. The potential effectively reproduces key physical properties such as the lattice constants, defect formation energies, and defect kinetics, demonstrating reasonable agreement with experimental data and first-principles calculations. Furthermore, this potential was used to systematically explore the irradiation resistance and kinetic reordering capabilities of the multicomponent intermetallic systems, showing good consistency with experimental observations.