Related papers: Designing for Cooperative Grain Boundary Segregati…
Modeling solute segregation to grain boundaries at near first-principles accuracy is a daunting task, particularly at finite concentrations and temperatures that require accurate assessments of solute-solute interactions and excess…
In alloys, solute segregation at grain boundaries is classically attributed to three driving forces: a high solution enthalpy, a high size mismatch, and a high difference in interfacial energy. These effects are generally cast into a single…
Grain boundary engineering via dopant segregation can dramatically change the properties of a material. For metallic systems, most current studies concerning interfacial segregation and subsequent transitions of grain boundary structure are…
Grain size engineering, particularly reducing grain size into the nanocrystalline regime, offers a promising pathway to further improve the strength-to-weight ratio of Al alloys. Unfortunately, the fabrication of nanocrystalline metals…
The discovery of complex concentrated alloys has unveiled materials with diverse atomic environments, prompting the exploration of solute segregation beyond dilute alloys. Data-driven methods offer promising for modeling segregation in such…
A multi-phase field model is employed to study the microstructural evolution of an alloy undergoing liquid dealloying. The model proposed extends upon the original approach of Geslin et al. to consider dealloying in the presence of grain…
We present a novel phase-field approach for investigating solute segregation in a moving grain boundary. In our model, the correct choice of various parameters can control the solute-grain boundary interaction potential, resulting in…
Local chemical ordering strongly influences the behavior of complex concentrated alloys, yet its characterization remains challenging due to the nanoscale dimensions and scattered spatial distribution of the ordered domains. Here, we study…
Solute segregation in materials with grain boundaries (GBs) has emerged as a popular method to thermodynamically stabilize nanocrystalline structures. However, the impact of varied GB crystallographic character on solute segregation has…
While it is known that alloy components can segregate to grain boundaries (GBs), and that the atomic mobility in GBs greatly exceeds the atomic mobility in the lattice, little is known about the effect of GB segregation on GB diffusion.…
Grain boundaries have been shown to dramatically influence the behavior of relatively simple materials such as monatomic metals and binary alloys. The increased chemical complexity associated with multi-principal element alloys is…
Segregation to defects, in particular to grain boundaries (GBs), is an unavoidable phenomenon leading to changed material behavior over time. With the increase of available computational power, unbiased quantum-mechanical predictions of…
Microalloying elements tend to segregate to the matrix-precipitate phase boundaries to reduce the interfacial energy. The segregation mechanism is emerging as a novel design strategy for developing precipitation-hardened alloys with…
Solute segregation along grain boundaries (GBs) profoundly affects their thermodynamic and kinetic behaviors in polycrystalline materials. Recently, the spectral approach has emerged as a powerful tool to predict GB segregation. However,…
This paper studies how solute segregation and its relationship to grain boundary energy in binary alloys is captured in the phase field crystal (PFC) formalism, a continuum method that incorporates atomic scale elasto-plastic effects on…
Grain boundary (GB) segregation in magnesium (Mg) substantially influences its mechanical properties and performance. Atomic-scale modelling, typically using ab-initio or semi-empirical approaches, has mainly focused on GB segregation at…
Grain boundary segregation controls properties of polycrystalline materials such as their susceptibility to intergranular cracking. It is of interest to engineer alloy chemistry to enhance grain boundary cohesion to prevent intergranular…
Grain boundaries are dominant imperfections in nanocrystalline materials that form a complex 3-dimensional (3D) network. Solute segregation to grain boundaries is strongly coupled to the grain boundary character, which governs the stability…
Grain boundary (GB) segregation is a powerful approach for optimizing the thermal and mechanical properties of metal alloys. In this study, we report significant GB interstitial segregation in a representative substitutional binary alloy…
Yttrium and its alloys are promising materials for high-tech applications, particularly in aerospace and nuclear reactors. The doping of metallic elements at grain boundaries can significantly influence the stability, strength, and…