Related papers: Effect of interface phase transformations on diffu…
A systematic study of phase separation effects in polycrystalline La_0.5 Ca_0.5 Mn O_3 obtained under different thermal treatments is reported. Samples with average grain size ranging from 200 to 1300 nm were studied. Magnetic and…
The phase behavior of grain boundaries can have a strong influence on interfacial properties. Little is known about the emergence of grain boundary phases in elemental metal systems and how they transform. Here, we observe the nanoscale…
We show that molecular dynamics (MD) simulations are capable of reproducing the drag of solute segregation atmospheres by moving grain boundaries (GBs). Although lattice diffusion is frozen out on the MD timescale, the accelerated GB…
Grain boundaries (GBs) in metals usually increase electrical resistivity due to their distinct atomic arrangement compared to the grain interior. While the GB structure has a crucial influence on the electrical properties, its relationship…
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,…
Grain boundaries often exhibit ordered atomic structures. Increasing amounts of evidence have been provided by transmission electron microscopy and atomistic computer simulations that different stable and metastable grain boundary…
Atomic migration from metallic contacts, and subsequent filament formation, is recognised as a prevailing mechanism leading to resistive switching in memristors based on two-dimensional materials (2DMs). This study presents a detailed…
The interfacial structure of a silicon grain boundary (Si-GB) plays a decisive role on its chemical functionalization and has implications in diverse physical-chemical properties of the material. Therefore, GB interface is particularly…
Interfacial segregation can stabilize grain structures and even lead to grain boundary complexion transitions. However, understanding of the complexity of such phenomena in polycrystalline materials is limited, as most studies focus on…
Nanostructured tungsten has been reported as a possible alternative plasma-facing material due to its potential ability to self-heal radiation-induced defects, a property that is attributed to its high density of grain boundaries (GB).…
Faceted grain boundaries, where grain boundary area is increased in the name of producing low-energy segments, can exhibit new and unexpected migration trends. For example, several faceted $\Sigma$3 boundaries have demonstrated anti-thermal…
Grain boundaries (GBs), an important constituent of polycrystalline materials, have a wide range of manifestion and significantly affect the properties of materials. Fully understanding the effects of GBs is stalemated due to lack of…
Coincidence Site Lattice (CSL) grain boundaries (GBs) are believed to be low-energy, resistant to intergranular fracture, as well as to hydrogen embrittlement. Nevertheless, the behavior of CSL-GBs are generally confused with their angular…
A new model for predicting the effective thermal conductivity of polycrystalline materials is presented. In contrast to existing models, our new model is based on the thin-interface description of grain boundaries (GBs) and treats GBs as an…
Grain growth in polycrystalline materials can be impeded by grain boundary (GB) stagnation. Using atomistic simulations, we observed that during GB migration, the disruptive jumps of a few GB atoms can disturb the original ordered…
The accumulation of helium bubbles at grain boundaries (GBs) critically degrades the mechanical integrity of structural materials in nuclear reactors. While GBs act as sinks for radiation-induced defects, their inherent structural…
Segregation-induced structural transitions in metallic grain boundaries are studied with hybrid atomistic Monte Carlo/molecular dynamics simulations using Cu-Zr as a model system, with a specific emphasis on understanding the effect of…
Segregation of impurities to grain boundaries plays an important role in both the stability and macroscopic behavior of polycrystalline materials. The research objective in this work is to better characterize the energetics and length…
Atomic-scale simulations are performed to study the effect of solute segregation on the shear-induced motion of select grain boundaries in the classical $\alpha$-Fe/C system. At shear rates larger than the solute diffusion rate, we observe…
We present the results of first-principles calculations of selected structural and thermodynamic properties of a set of grain boundaries (GBs) in zirconium, spanning a range of misorientation angles and boundary planes. We performed…