Related papers: Segregation competition and complexion coexistence…
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…
Grain growth competition during solidification determines microstructural features, such as dendritic arm spacings, segregation pattern, and grain texture, which have a key impact on the final mechanical properties. During metal additive…
A systematics of grain boundary (GB) segregation transitions and critical phenomena has been derived to expand the classical GB segregation theory. Using twist GBs as an example, this study uncovers when GB layering vs. prewetting…
Segregation of alloying elements and impurities at grain boundaries (GBs) critically influences material behavior by affecting cohesion. In this study, we present an ab initio high-throughput evaluation of segregation energies and cohesive…
Atomistic simulations are used to study segregation-induced intergranular film formation in Cu-Zr and Cu-Nb alloys. While Cu-Zr forms structurally disordered or amorphous films, ordered films comprised of a second phase usually precipitate…
When polydisperse granular systems are sheared, the transverse dynamics is characterized by the interplay of size segregation and diffusion. Segregation in nonuniform and confined shearing flows is studied using annular shear cell…
In this work the coupled motion of two different phases of {\Sigma}5(210)[001] grain boundaries were investigated by molecular dynamics simulations of fcc Cu. The effect of interfacial structural phase transitions is shown to have a…
Amorphous grain boundary complexions have been shown to be radiation tolerant interfaces that can also reduce grain boundary embrittlement, marking them as favorable microstructural features. However, the incorporation of these features…
We design, fabricate and test heterogeneous architected polycrystals, composed of hard plastomers and soft elastomers, which thus show outstanding mechanical resilience and energy dissipation simultaneously. Grain boundaries that separate…
Engineering structure of grain boundaries (GBs) by solute segregation is a promising strategy to tailor the properties of polycrystalline materials. Theoretically it has been suggested that solute segregation can trigger phase transitions…
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…
Intergranular fracture in polycrystals is often simulated by finite elements coupled to a cohesive-zone model for the interfaces, requiring cohesive laws for grain boundaries as a function of their geometry. We discuss three challenges in…
Amorphous grain-boundary (GB) complexions in thermally stable nanocrystalline alloys are commonly assumed to be structurally homogeneous, yet their disordered nature makes them susceptible to local short-range ordering (SRO). The influence…
Segregated impurities at grain boundaries can dramatically change the mechanical behavior of metals, while the mechanism is still obscure in some cases. Here, we suggest an unified approach to investigate segregation and its effects on the…
Elements with low thermal neutron absorption cross-sections are ideal for enhancing structural materials in nuclear systems. In this study, We systematically investigate the segregation and co-segregation behaviors of eleven elements at the…
Granular materials are known to separate by size under a variety of circumstances. Experiments presented here and elucidated by modeling and MD simulation document a new segregation mechanism, namely segregation by friction. The experiments…
We investigate the role of friction in compaction and segregation of granular materials by combining Edwards' thermodynamic hypothesis with a simple mechanical model and mean-field based geometrical calculations. Systems of single species…
We present a multiscale modelling framework that integrates density functional theory (DFT) with a phase-field model (PFM) to explore the intricate dynamics of grain growth in nanocrystalline {\alpha}-Fe single-phase alloy in the presence…
Based on ab-initio simulations, we report on the nature of principally different mechanisms for interaction of Mg and Zn atoms with grain boundaries in Al alloys leading to different morphology of segregation. The Mg atoms segregate in…
The migration of grain boundaries leads to grain growth in polycrystals and is one mechanism of grain-boundary-mediated plasticity, especially in nanocrystalline metals. This migration is due to the movement of dislocation-like defects,…