Influence of Interface Energy Anisotropy on the Solid-state Instability in Ni-based Superalloy: A Multiscale Study

Abstract

The microstructural stability of nickel-based superalloys critically depends on the morphology and evolution of $\gamma'$-precipitates, which is governed by elastic and interfacial anisotropies at the atomic scale. Here, we present a novel quantitative multiscale framework that, for the first time, directly incorporates atomistically computed interface energy anisotropy into mesoscale phase-field simulations to elucidate morphological selection and instability in the Ni--Al system. We employ density functional theory (DFT) to accurately predict the orientation-dependent $\gamma/\gamma'$ interface energies for key crystallographic planes. A rigorous analytic mapping is then developed to systematically reduce the three-dimensional (3D) interface anisotropy landscape to the two-dimensional (2D) simulation plane. This enables quantitative transfer of DFT-informed anisotropy parameters into a continuum phase-field model that also accounts for elastic inhomogeneity and eigenstrain. Our simulations demonstrate that the explicit inclusion of DFT-based interface energy anisotropy fundamentally alters precipitate morphological evolution, robustly suppressing instability and faceting phenomena otherwise promoted by supersaturation and elastic effects. The framework bridges atomic- to mesoscale modeling, enabling predictive control of precipitate shapes and providing new insights into the interplay of elastic and interfacial contributions in Ni-based superalloys. This approach paves the way for quantitative microstructural design in advanced high-temperature alloys via first-principles-guided multiscale simulation.