Accelerated design of linear-superelastic Ti-Nb nanocomposite alloys with ultralow modulus via high-throughput phase-field simulations and machine learning

The controlled design of martensitic transformation (MT) to achieve specific properties is crucial for the innovative application of shape memory alloys (SMAs) in advanced technologies. Herein, we explore and design the MT behaviors and the mechanical properties of Ti-Nb nanocomposites by combining high-throughput phase-field simulations and machine learning (ML) approaches. Based on the systematic phase-field simulations, we obtain data sets of the mechanical properties for various nanocomposites constructed by four macroscopic degrees of freedom, which can be employed to design and optimize the microstructures for different applications. To accelerate the phase-field screening of the desired metallic biomaterials, a ML assisted strategy is adopted to perform multi-objective optimization of the mechanical properties, through which promising nanocomposite configurations are pre-screened for the next set of phase-field simulations. With the ML guided simulations, an optimized candidate composed of Nb-rich matrix and Nb-lean nanofillers that exhibits a combination of unprecedented mechanical properties, including ultra-low modulus, linear super-elasticity, and near-hysteresis-free is designed. The exceptional mechanical properties in the nanocomposite originate from optimized continuous MT rather than a sharp first-order transition, which is common in typical SMAs. This work provides a new computational approach and design concept for developing novel functional materials with extraordinary properties.
Comment: 23 pages, 5 figures