Related papers: Localization of Yttrium Segregation within YSZ Gra…
We have investigated the grain boundary scattering effect on the thermal transport behavior of uranium dioxide (UO$_2$). The polycrystalline samples having different grain-sizes (0.125, 1.8, and 7.2 $\mu$m) have been prepared by spark…
Systematic microstructure design requires reliable thermodynamic descriptions of each and all microstructure elements. While such descriptions are well established for most bulk phases, thermodynamic assessment of crystal defects is…
Ionic crystals, such as solid electrolytes and complex oxides, are central to modern technologies for energy storage, sensing, actuation, and other functional applications. An important fundamental issue in the atomic and quantum-scale…
This study delves into the complex mechanisms of defect production and accumulation in nanocrystalline tungsten under irradiation, with a particular focus on the interplay between grain boundaries and free surfaces. Through molecular…
Grain boundaries (GBs) in oxide perovskites significantly influence their functional properties. This study examines the atomic-scale structure and composition of a faceted asymmetric grain boundary in strontium titanate (SrTiO$_3$) using…
It is believed that grain boundary segregation of light interstitials can serve as possible mechanism of thermal stability in commercially pure nanostructured titanium alloys. In this paper, using first-principles calculations, we show that…
The dynamics of dislocation assemblies in deforming crystals indicate the emergence of collective phenomena, intermittent fluctuations and strain avalanches. In polycrystalline materials, the understanding of plastic deformation mechanisms…
Grain boundary embrittlement occurs when a solute enriches at a grain boundary and lowers its cohesive energy. While grain boundary enrichment is often attributed to equilibrium segregation effects, most models of embrittlement consider…
Cadmium Telluride (CdTe) solar cell technology is a promising candidate to help boost green energy production. However, impurities and structural defects are major barriers to improving the solar power conversion efficiency. Grain…
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…
Permanent magnets draw their properties from a complex interplay of chemical composition and phase, each with their associated intrinsic magnetic properties. Gaining an understanding of these interactions is the key to deciphering the…
We present calculations of diffusion coefficients in grain boundaries in Yukawa crystals for astrophysics. Our methods follow from our recent work calculating diffusion coefficients in perfect body-centered cubic crystals. These diffusion…
Addition of solutes is commonly used to stabilize nanocrystalline materials against grain growth. However, segregating at grain boundaries, these solutes also affect the process of dislocation nucleation from grain boundaries under applied…
To advance the understanding of microstructural evolution behavior in Mg-rare earth alloys, the effect of yttrium (Y) addition on static recrystallization and grain growth in Mg alloys was systematically investigated in extruded Mg-1wt.%Y…
Soft-solid molecular crystals consist of crystalline grains and fluid grain boundaries (GB) that enhance grain binding and transport of Li+ ions between the grains. The total ionic conductivity consists of ion migration in both the grains…
Grain boundaries in ultrafine grained (UFG) materials processed by severe plastic deformation (SPD) are often called "non-equilibrium" grain boundaries. Such boundaries are characterized by excess grain boundary energy, presence of long…
We analyze the dislocation content of grain boundary (GB) phase junctions, i.e., line defects separating two different GB phases coexisting on the same GB plane. While regular GB disconnections have been characterized for a variety of…
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…
Understanding and controlling the properties and dynamics of topological defects is a lasting challenge in the study of two-dimensional materials, and is crucial to achieve high-quality films required for technological applications. Here…
Solid solution addition and grain boundary segregation have been independently shown to enhance the strength of nanocrystalline alloys. In the present study, the synergy between these two effects is investigated in nanocrystalline Ni-Cr-Y…