Related papers: $\Sigma$3(111) Grain Boundaries Accelerate Hydroge…
Here we demonstrate that significant progress in this area may be achieved by introducing structural elements that form hydrogen bonds with environment. Considering several examples of hybrid framework materials with different structural…
The influence of substrate steps on the bottom-up synthesis of atomically precise graphene nanoribbons (GNRs) on an Au(111) surface is investigated. A straight surface step is found to promote the assembly of long and compact arrays of…
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…
The electronic properties of two-dimensional materials such as graphene are extremely sensitive to their environment, especially the underlying substrate. Planar van der Waals bonded substrates such as hexagonal boron nitride (hBN) have…
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…
Graphene on noble-metal nanostructures constitutes an attractive nanocomposite with possible applications in sensors or energy conversion. In this work we study the properties of hybrid graphene/gold nanoparticle structures by Raman…
Grain-boundary (GB) dynamics control the stability, mechanical, and functional response of nanocrystalline materials, but direct experimental access to their slow non-equilibrium motion has been limited. Here we establish X-ray photon…
Structural, cohesive, and magnetic properties of two symmetric $\Sigma3(111)$ and $\Sigma5(210)$ tilt grain boundaries (GBs) in pure bcc Fe and in dilute FeCr alloys are studied from first principles. Different concentration and position of…
Kesterite Cu2ZnSn(S, Se)4 (CZTSSe) solar cell has emerged as one of the most promising candidates for thin-film photovoltaics. However, severe charge losses occurring at the grain boundaries (GBs) of Kesterite polycrystalline absorbers has…
Grain boundary (GB) segregation models are derived for multi-principal element and high-entropy alloys (MPEAs and HEAs). Differing from classical models where one component is taken as solvent and others are considered solutes, these models…
When hydrogen atoms occupy interstitial sites in metal lattices, they form metal hydrides (MHx), whose structural and electronic properties can differ significantly from the host metals. Owing to the small size of hydrogen atom and its…
We show how hydrogenation of graphene nanoribbons at small concentrations can open new venues towards carbon-based spintronics applications regardless of any especific edge termination or passivation of the nanoribbons. Density functional…
Chemical functionalization has proven to be a promising means of tailoring the unique properties of graphene. For example, hydrogenation can yield a variety of interesting effects, including a metal-insulator transition or the formation of…
p-type Ce1.05Fe4Sb12.04 filled skutterudites with much improved thermoelectric properties have been synthesized by rapidly converting nearly amorphous ribbons into crystalline pellets under pressure. It is found that this process greatly…
Exercising direct control over the unusual electronic structures arising from quantum confinement effects in graphene nanoribbons (GNRs) - atomically defined quasi one-dimensional (1D) strips of graphene - is intimately linked to geometric…
Gaining access to the cell interior is fundamental for many applications, such as electrical recording, drug and biomolecular delivery. A very promising technique consists of culturing cells on nano/micro pillars. The tight adhesion and…
Most earlier 3D structure-based molecular generation approaches follow an atom-wise paradigm, incrementally adding atoms to a partially built molecular fragment within protein pockets. These methods, while effective in designing tightly…
Science-driven design of future thermoelectric materials requires a deep understanding of the fundamental relationships between microstructure and transport properties. Grain boundaries in polycrystalline materials influence the…
Grain boundary (GB) kinetics is important for many applications in 2d materials and metal thin films. To study how the substrate shape affects GB mobility and kinetics, we develop a kinetic Monte Carlo (kMC) simulation method and an…
Bioresorbable Mg-based alloys with low density, low elastic modulus, and excellent biocompatibility are outstanding candidates for temporary orthopedic implants. Coincidentally, metal additive manufacturing (AM) is disrupting the biomedical…