Related papers: Creating Continuously Graded Microstructures with …
The control of solute segregation at grain boundaries (GBs) is essential in engineering alloy properties, however the structure-activity relationship of the key parameter-the segregation energies-still remains elusive. Here we propose the…
Using a phase-field model, we study the surface diffusion-controlled grooving of a moving grain boundary under the influence of an external magnetic field in thin films of a nonmagnetic material. The driving force for the grain boundary…
Spatially varying electric fields are prevalent throughout nature, such as in nanoporous materials and biological membranes, and technology, e.g, patterned electrodes and van der Waals heterostructures. While uniform fields cause free ions…
Progresses in additive manufacturing technologies allow the realization of finely graded microstructured materials with tunable mechanical properties. This paves the way to a wealth of innovative applications, calling for the combined…
The grain boundary (GB) mobility relates GB velocity to the thermodynamic driving forces and is central to our understanding of microstructure evolution in polycrystals. Recent molecular dynamics (MD) and experimental studies have shown…
Argyrodite solid electrolytes, such as Li$_6$PS$_5$Cl, exhibit some of the highest known superionic conductivities. Yet, the mechanistic understanding of Li$^+$ transport in realistic argyrodite microstructures -- where atomic-scale…
Amorphous grain boundary complexions act as toughening features within a microstructure because they can absorb dislocations more efficiently than traditional grain boundaries. This toughening effect should be a strong function of the local…
Nanostructured electrodes with voids or interconnected pores accommodate large volume changes, shorten ion diffusion pathways, and enhance the structural reversibility of alloying electrodes. While these nanoporous features improve the…
As device miniaturization approaches the atomic limit, it becomes highly desirable to exploit novel paradigms for tailoring electronic structures and carrier dynamics in materials. Elastic strain can in principle be applied to achieve…
Molecules with versatile functionalities and well-defined structures, can serve as building blocks for extreme nanoscale devices. This requires their precise integration into functional heterojunctions, most commonly in the form of…
To date, second-harmonic generation (SHG) at nanoscale has been concentrated on employing high-refractive-index nanostructures, owing to the strong field confinement at deep subwavelength scales based on optically resonant effects. However,…
Grain growth competition during directional solidification of a polycrystal with hexagonal (hcp) symmetry (Mg-1wt%Gd alloy) is studied by phase-field modeling, exploring the effect of the temperature gradient G on the resulting grain…
In this paper, we propose a combined modeling of molecular mechanics (MM) and the tight-binding (TB) approach, which enables us to study the effect of factors such as external local forces, constraints, and vacancy defects on electronic…
When modeling microstructures, the computational resource requirements increase rapidly as the simulation domain becomes larger. As a result, simulating a small representative fraction under periodic boundary conditions is often a necessary…
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…
Researchers are currently exploring nanoporous two-dimensional materials, such as hexagonal boron nitride (hBN), as potential desalination membranes. Here, we study the effect of grain boundaries (GBs) and interfacial electrostatic…
This work investigates how grain boundaries (GBs) modify magnetic exchange interactions in bcc iron, with particular focus on the effect of phosphorus segregation. Using density-functional theory combined with the…
Two-dimensional materials (2DM) and their derived heterostructures have electrical and optical properties that are widely tunable via several approaches, most notably electrostatic gating and interfacial engineering such as twisting. While…
In this paper, gradient-based optimization methods are combined with finite-element modeling for improving electric devices. Geometric design parameters are considered by affine decomposition of the geometry or by the design element…
Oriented attachment (OA) has become a well-recognized mechanism for the growth of metal, ceramic, and biomineral crystals. While many computational and experimental studies of OA have shown that particles can attach with some misorientation…