Materials Literature
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During chemical-vapor-deposited graphene transfer onto target substrates, a polymer film coating is necessary to provide a mechanical support. However, the remaining polymer residues after organic solvent rinsing cannot be effectively removed by the empirical thermal annealing in vacuum or forming gas. Little progress…
The reaction of the lanthanide(III) salts [Dy(III), Tb(III), and Gd (III)] with a hetero donor chelating ligand N'-(2-hydroxy-3-methoxybenzylidene)-6-(hydroxymethyl) picolinohydrazide (LH3) and pivalic acid (PivH) in the presence of tetra-n-butylammonium hydroxide (TBAH) afforded the tetranuclear Ln(III) coordination…
Topological properties of crystalline ice structures are studied by considering ring statistics, coordination sequences, and topological density of different ice phases. The coordination sequences (number of sites at topological distance k from a reference site) have been obtained by direct enumeration until at least…
We have performed simultaneous measurements of magnetic chirality by using polarized neutrons and electric polarization along the $b$ axis of single crystals of YMn${}^{4+}$(Mn${}_{1\ensuremath{-}x}$Ga${}_{x}$)${}^{3+}$O${}_{5}$ with $x=0.047$ and $0.12$, in which nonmagnetic Ga ions dilute Mn${}^{3+}$ spins. The $x=0…
We calculate the acoustic phonon-assisted exciton spin relaxation in single self-assembled In$_{1-x}$Ga$_x$As/GaAs quantum dots using an atomic empirical pseudopotential method. We show that the transition from bright to dark exciton states is induced by Coulomb correlation effects. The exciton spin relaxation time ob…
The local nuclear and magnetic structure of wustite, Fe1-xO, and the coupling between them, has been examined using reverse Monte Carlo refinements of variable-temperature neutron total scattering data. The results from this analysis suggest that the individual units in a tetrahedral defect cluster are connected along…
Based on ab initio calculations, we examine the incorporation of Li atoms in the MoS2/graphene interface. We find that the intercalated Li atoms are energetically more stable than Li atoms adsorbed on the MoS2 surface. The intercalated atoms interact with both graphene sheet and MoS2 layer, increasing the Li binding e…
To address the amount of disorder and interface diffusion induced by annealing, all-Heusler multilayer structures, consisting of ferromagnetic ${\text{Co}}_{2}\text{MnGe}$ and nonmagnetic Rh${}_{2}$CuSn layers of varying thicknesses, have been investigated by means of hard x-ray photoelectron spectroscopy and x-ray ma…
Probing the mechanisms of defect-defect interactions at strain rates lower than 10(6) s(-1) is an unresolved challenge to date to molecular dynamics (MD) techniques. Here we propose an original atomistic approach based on transition state theory and the concept of a strain-dependent effective activation barrier that i…
The inhibition effect of 2-mercaptobenzothiazole (MBT) on the corrosion of steel (API 5L X52) in 1 M H 2 SO 4 was investigated by electrochemical and theoretical methods. The results of the investigation show that this compound has excellent inhibiting properties for steel corrosion in sulphuric acid and the inhibitio…
Abstract Intensive fertilizer usage of KCl has been inculcated as a prerequisite for maximizing crop yield and quality, and relies on a soil test for exchangeable K in the plow layer to ensure that soil productivity will not be limited by nutrient depletion. The interpretive value of this soil test was rigorously eval…
Using an effective medium approach, we describe how by combining mercury-cadmium-telluride semiconductor alloys with band gap energies of opposite signs it may be possible to design a superlattice where the electrons have isotropic zero-effective mass and a single valley linear energy-momentum dispersion. We demonstra…
We formulate a predictive theory at the level of forces of activated relaxation in hard-sphere fluids and thermal liquids that covers in a unified manner the apparent Arrhenius, crossover, and deeply supercooled regimes. The alpha relaxation event involves coupled cage-scale hopping and a long-range collective elastic…
(LaNiO${}_{3}$)${}_{n}$/(LaMnO${}_{3}$)${}_{2}$ superlattices were grown using ozone-assisted molecular beam epitaxy, where LaNiO${}_{3}$ is a paramagnetic metal and LaMnO${}_{3}$ is an antiferromagnetic insulator. The superlattices exhibit excellent crystallinity and interfacial roughness of less than one unit cell.…
We use molecular simulation to construct equilibrium phase diagrams for two recently introduced model materials with isotropic, soft-repulsive pair interactions designed to favor diamond and simple cubic lattice ground states, respectively, over a wide range of densities [Jain et al., Soft Matter 9, 3866 (2013)]. We e…
Encapsulation of electronic devices based on organic materials that are prone to degradation even under normal atmospheric conditions with hermetic barriers is crucial for increasing their lifetime. A challenge is to develop ultrabarriers that are impermeable, flexible, and preferably transparent. Another important re…
The atomic and electronic structures of Pd3N, PdN and PdN2 were investigated using ab initio density-functional theory (DFT). We studied cohesive energy vs. volume equation of states (EOS) for a set of reported and hypothetical structures. Obtained data was fitted to a third-order Birch-Murnaghan equation of state (EO…
The internal states or local structures of bulk metallic glass (BMGs) can be well reflected from the changes of density, structural relaxation as well as the elastic constants. With the increasing free volume (FV) content, more local atomic clusters are capable of simultaneous plastic shear at different sites in the m…
Biodegradable poly(lactide)/poly(butylene adipate-co-terephthalate) (PLA/PBAT) blends were prepared by reactive blending in the presence of chain-extenders. Two chain-extenders with multi-epoxy groups were studied. The effect of chain-extenders on the morphology, mechanical properties, thermal behavior, and hydrolytic…
Chirality of plasmonic films can be strongly enhanced by three-dimensional (3D) out-of-plane geometries. The complexity of lithographic methods currently used to produce such structures and other methods utilizing chiral templates impose limitations on spectral windows of chiroptical effects, the size of substrates, a…