Multiscale Modeling of Abnormal Grain Growth: Role of Solute Segregation and Grain Boundary Character

Abstract

Abnormal grain growth (AGG) influences the properties of polycrystalline materials; however, the underlying mechanisms, particularly the role of solute segregation at the grain boundary (GB), are difficult to quantify precisely. This study demonstrates a multiscale framework that integrates atomic-scale segregation energetics (using density functional theory) with mesoscale grain growth dynamics (using phase-field model) to investigate AGG, using $α$-Fe as an example system. Multisite segregation energies are calculated for symmetric tilt grain boundaries (STGBs) along the $\langle 110 \rangle$ axis for nine different solutes (Co, Cr, Mn, Mo, Nb, Ni, Ti, W, and V), encompassing three different types of coincident site lattice (CSL) boundaries: $\sum 3 (11\bar{2})$, $\sum 9 (\bar{2}21)$, and $\sum 3 (\bar{1}11)$. The model takes into account the effect of solute drag on GB mobility, estimated using a bulk solute concentration of 0.1 at\%. The results demonstrate that AGG originates due to GB anisotropy, the extent of which largely depends on the type of solute atom present. Such a complex dependence necessitates using a multiscale model to understand AGG comprehensively. In general, low-energy $Σ3$ boundaries are found to have higher mobility and show preferential growth for most of the solutes, other than Co. The study reveals how the distribution of GB types significantly influences AGG. When 10-30\% of the GBs are high-mobility type, crown-like morphologies are observed, leading to AGG. These findings underscore the critical role of GB chemistry and crystallography in governing AGG, and the model can be generalized to provide a predictive framework for controlling grain growth through strategic solute design in advanced alloys.