Related papers: Localization of Yttrium Segregation within YSZ Gra…
We have investigated charge transport in ZnTPPdT-Pyr molecular junctions using the lithographic MCBJ technique at room temperature and cryogenic temperature (6K). We combined low-bias statistical measurements with spectroscopy of the…
We introduce a model for amorphous grain boundaries in graphene, and find that stable structures can exist along the boundary that are responsible for local density of states enhancements both at zero and finite (~0.5 eV) energies. Such…
Twist grain boundaries are widely observed in lamellar phases of block copolymers. A mesoscopic model of the copolymer is used to obtain stationary configurations that include a twist grain boundary, and to analyze their stability against…
We used density-functional-theory simulations to examine the structural and electronic properties of the $\Sigma 180{\deg}(100)[001] $ grain boundary in monoclinic ZrO$_2$, which is a very low-energy (0.06Jm$^{-2}$) twin boundary present in…
The segregation of solutes to grain boundaries can significantly influence material behavior. Most previous computational studies have concentrated on substitutional solute segregation, neglecting interstitial segregation due to its…
For more than 30 years, the remarkable superconducting properties of REBa$_\textrm{2}$Cu$_\textrm{3}$O$_\textrm{7-x}$ (RE = rare earth) compounds have triggered research studies across the world. Accordingly, significant progresses have…
Though the electrical responses of the various polymorphs found in ferroelectric polycrystalline thin film HfO$_2$ are now well characterized, little is currently understood of this novel material's grain sub-structure. In particular, 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…
Revealing statistics of H-defect interactions provides insights into significant ductility loss due to the particular strain partitioning in H-charged structural alloys. Experimental investigation of these interactions is extremely…
Polarization at millimeter wavelengths provides a powerful diagnostic of dust grain properties in protoplanetary disks. Standard models based on solid spherical grains often struggle to reproduce the observed polarization fractions and…
Motivated by the need to understand the role of internal interfaces in Li migration occurring in Li-ion batteries, a first principles study of a coincident site lattice grain boundary in LiFePO4 cathode material and in its delithiated…
Grain boundaries are commonly observed in carbon nanostructures, but their influence on thermal and electric properties are still not completely understood. Using a combined approach of density functional tight-binding theory and…
A detailed study of interstellar polarization efficiency toward molecular clouds is used to attempt discrimination between grain alignment mechanisms in dense regions of the ISM. Background field stars are used to probe polarization…
Oxide solid electrolytes (OSEs) have the potential to achieve improved safety and energy density for lithium-ion batteries, but their high grain-boundary (GB) resistance is a general bottleneck. In the most well studied perovskite OSE,…
Recent work identified a growth barrier for dust coagulation that originates in the electric repulsion between colliding particles. Depending on its charge state, dust material may have the potential to control key processes towards planet…
We study three structurally different states of nanocrystalline 316 steel and show that the state, where boundaries containing excess concentration of alloying elements are combined with mobile dislocations in grain interiors, allows…
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…
This study presents a comprehensive Multiphysics model for zinc-ion batteries (ZIBs), incorporating electrochemical aspects. The model integrates the mass transport of Zn2+ ions, charge transfer, and solid diffusion to predict performance…
In this work, we use density functional theory (DFT) to investigate the structural and electronic properties of B$_7$Y$_2$ clusters -- boron frameworks doped with two yttrium atoms. Our results show that the most stable configuration adopts…
We have produced solution-processed thin films of 6,13-bis(triisopropyl-silylethynyl) pentacene with grain sizes from a few micrometers up to millimeter scale by lateral crystallization from a rectangular stylus. Grains are oriented along…