Computational Design of Creep-Resistant Alloys and Experimental Validation in Ferritic Superalloys

Abstract

A new class of ferritic superalloys containing B2-type zones inside parent L21-type precipitates in a disordered solid-solution matrix, also known as a hierarchical-precipitate strengthened ferritic alloy (HPSFA), has been developed for high-temperature structural applications in fossil-energy power plants. These alloys were designed by the addition of the Ti element into a previously-studied NiAl-strengthened ferritic alloy (denoted as FBB8 in this study). In the present research, systematic investigations, including advanced experimental techniques, first-principles calculations, and numerical simulations, have been integrated and conducted to characterize the complex microstructures and excellent creep resistance of HPSFAs. The experimental techniques include transmission-electron microscopy, scanningtransmission- electron microscopy, neutron diffraction, and atom-probe tomography, which provide detailed microstructural information of HPSFAs. Systematic tension/compression creep tests revealed that HPSFAs exhibit the superior creep resistance, compared with the FBB8 and conventional ferritic steels (i.e., the creep rates of HPSFAs are about 4 orders of magnitude slower than the FBB8 and conventional ferritic steels.) First-principles calculations include interfacial free energies, anti-phase boundary (APB) free energies, elastic constants, and impurity diffusivities in Fe. Combined with kinetic Monte- Carlo simulations of interdiffusion coefficients, and the integration of computational thermodynamics and kinetics, these calculations provide great understanding of thermodynamic and mechanical properties of HPSFAs.more » In addition to the systematic experimental approach and first-principles calculations, a series of numerical tools and algorithms, which assist in the optimization of creep properties of ferritic superalloys, are utilized and developed. These numerical simulation results are compared with the available experimental data and previous first-principles calculations, providing deep insight of creep mechanisms of the creep-resistant ferritic superalloys. With the above investigations, the HPSFA has been proved with superior creep resistance, and its microstructure, creep mechanism, and thermal/mechanical properties have been well studied and understood. In the future, HPSFAs with different additions and sizes of precipitates will be investigated and developed to further enhance the creep resistance of the ferritic superalloys and provide promising applications of the fossil-energy power plants.« less