Design of the Precipitation Process for Ni-Al Alloys with Optimal Mechanical Properties: A Phase-Field Study

An attempt to design the heat treatment schedule for binary Ni-Al alloys with optimal mechanical properties was made in the present work. A series of quantitative three-dimensional (3-D) phase-field simulations of microstructure evolution in Ni-Al alloys during the precipitation process were first performed using MICRESS (MICRostructure Evolution Simulation Software) package developed in the formalism of the multi-phase field model. The coupling to CALPHAD (CALculation of PHAse Diagram) thermodynamic and atomic mobility databases was realized via TQ interface. Moreover, the temperature-dependent lattice misfits and elastic constants were utilized for simulation. The effect of the alloy composition and aging temperature on microstructure evolution was extensively studied with the aid of statistical analysis. After that, an evaluation function was proposed for evaluating the optimal heat treatment schedule by choosing the phase fraction, grain size, and shape factor of γ′ precipitate as the evaluation indicators. Based on 50 groups of phase-field-simulated and experimental microstructure information, as well as the proposed evaluation function, the optimal alloy composition, aging temperature, and aging time for binary Ni-Al alloy with optimal mechanical properties were finally chosen. The successful application in the present Ni-Al alloys indicates that it is possible to design the optimal alloy composition and heat treatment for other binary and even multicomponent alloys with optimal mechanical properties based on the evaluation function and the sufficient microstructure information. Additionally, the combination of the present method and the key experiments can definitely accelerate the material design and improve the efficiency and accuracy.