Materials Literature
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We review recent ab initio molecular dynamics studies of electrode/electrolyte interfaces in lithium ion batteries. Our goals are to introduce experimentalists to simulation techniques applicable to models which are arguably most faithful to experimental conditions so far, and to emphasize to theorists that the inhere…
High strain rate experiments performed on multi-walled carbon nanotubes and polycarbonate composites (MWCNT-PC) have exhibited enhanced impact resistance under a dynamic strain rate of nearly 2500/s with composition of only 0.5 to 2.0 percent of Multi walled carbon nanotubes(MWCNTs) in pure polycarbonate(PC). Similarl…
The quantum Hall effect is observed in a two-dimensional electron gas formed in millimeter-scale hydrogenated graphene, with a mobility less than $10\text{ }\text{ }{\mathrm{cm}}^{2}/\mathrm{V}\ifmmode\cdot\else\textperiodcentered\fi{}\mathrm{s}$ and corresponding Ioffe-Regel disorder parameter $({k}_{F}\ensuremath{\l…
For the paradigmatic case of H2-dissociation we compare state-of-the-art many-body perturbation theory (MBPT) in the GW approximation and density-functional theory (DFT) in the exact-exchange plus random-phase approximation for the correlation energy (EX+cRPA). For an unbiased comparison and to prevent spurious starti…
We present a theoretical realization of quantum spin and quantum valley Hall effects in silicene. We show that combination of an electric field and intrinsic spin-orbit interaction leads to quantum phase transitions at the charge neutrality point. This phase transition from a two dimensional topological insulator to a…
A significant elastocaloric effect was detected in a Fe-31.2Pd (at. %) single crystal when a compressive stress was applied in the [001]P direction of the parent phase at temperatures of 240-290 K. The temperature decrease caused by the removal of adiabatic stress was approximately 2 K and the refrigeration capacity w…
Based on ab initio calculations and metadynamics simulations, we predict that the electronic gap of $2H$-MoS${}_{2}$, a layered insulator, will close under pressures in excess of 25 to 35 GPa. In the same pressure range, simulations and enthalpy optimization predict a structural transition. Free mutual sliding of laye…
Synergistic interactions at the interface of nanoparticles (bare colloidal silica) and surfactant (caprylamidopropyl betaine) led to the generation of viscous and stable CO2‐in‐water (C/W) foams with fine texture at 19.4 MPa and 50°C. Interestingly, neither species generated C/W foams alone. The surfactant became cati…
We analyze the evolution of the superconducting gap structure in strongly hole-doped Ba${}_{1\ensuremath{-}x}$K${}_{x}$Fe${}_{2}$As${}_{2}$ between $x=1$ and $x\ensuremath{\sim}0.4$ (optimal doping). In the latter case, the pairing state is most likely $s\ifmmode\pm\else\textpm\fi{}$, with different gap signs on hole…
Ein supramolekulares Hydrogel entsteht aus einem wasserlöslichen Polymer, das über Wirt-Gast-Einschlusskomplexe zwischen Cyclodextrin und Ferrocen vernetzt ist. Die Dissoziation und Neubildung von Einschlusskomplexen durch Redoxstimuli führte zur makroskaligen Ausdehnung und Kontraktion des Hydrogels. Das Gel wird als…
1.8 -μm-(Pb0.97La0.02)(Zr0.95−xSnxTi0.05)O3 antiferroelectric thick films with orthorhombic (x = 0.05 and 0.25) and tetragonal (x = 0.40) structure were deposited on platinum-buffered silicon substrates by using a chemical solution way. All the films had a uniform microstructure with pure perovskite phase. With increa…
Multilayer silicene, the silicon analogue of multilayer graphene, grown on silver (111) surfaces, possesses a honeycomb (√3 × √3)R30° reconstruction, observed by scanning tunnelling microscopy at room temperature, past the initial formation of the dominant, 3×3 reconstructed, silicene monolayer. For a few layers silic…
A sensitive and selective field-effect transistor (FET) biosensor is demonstrated using vertically-oriented graphene (VG) sheets labeled with gold nanoparticle (NP)-antibody conjugates. VG sheets are directly grown on the sensor electrode using a plasma-enhanced chemical vapor deposition (PECVD) method and function as…
The high cost and low abundance of indium has driven research to find In-free $n$-type transparent conducting oxides (TCOs). La-doped cubic perovskite BaSnO${}_{3}$ has been reported to possess electron mobilities as high as $320\phantom{\rule{0.28em}{0ex}}{\mathrm{cm}}^{2}\phantom{\rule{0.16em}{0ex}}{\mathrm{V}}^{\en…
Abstract Phytosynthesis process of silver nanoparticles using plant extract is simple, cost-effective, and ecofriendly. In this present investigation, we report the green nanoparticles prepared by using stem extract of Cissus quadrangularis and assess the physical and chemical factors such as time duration, metal ion…
A supramolecular hydrogel is formed by a water-soluble polymer cross-linked with host–guest inclusion complexes between cyclodextrin and ferrocene. Dissociation and re-formation of inclusion complexes by redox stimuli lead to macroscale expansion and contraction of the hydrogel. The gel is utilized as a redox-responsi…
A simple and low-cost technique for the preparation of silicon-oil-infused polydimethylsiloxane (PDMS) coatings with different silicon oil contents have been developed and studied. This material is designed for ice-phobic applications, and thus a high hydrophobic property of PDMS is maintained by avoiding any polar gr…
A series of inorganic/organic composite films exhibiting high thermal stability and high thermal diffusivity was prepared from five different grades of flake-shaped hexagonal boron nitride (hBN) and aromatic polyimides (PIs). Thermal diffusivities along the out-of-plane (D(perpendicular)) and in-plane (D//) directions…
We present a pressure sensor based on the piezoresistive effect of graphene. The sensor is a 100 nm thick, 280 μm wide square silicon nitride membrane with graphene meander patterns located on the maximum strain area. The multilayer, polycrystalline graphene was obtained by chemical vapor deposition. Strain in graphen…
The distribution of nanoparticles in different aqueous environments is a fundamental problem underlying a number of processes, ranging from biomedical applications of nanoparticles to their effects on the environment, health, and safety. Here, we study distribution of carbon nanotubes (CNTs) in two immiscible aqueous…