Materials Literature
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Hyperuniform many-particle distributions possess a local number variance that grows more slowly than the volume of an observation window, implying that the local density is effectively homogeneous beyond a few characteristic length scales. Previous work on maximally random strictly jammed sphere packings in three dime…
Classical molecular dynamics is used to study the dynamics of sodium atoms in liquid Na${}_{2}$O-3SiO${}_{2}$ (NS3) as a function of system density. It is found that diffusion displays different r\'egimes with increasing density at fixed temperature: a channel-connected network at ambient pressures which reduces to sm…
In this study, kaolinite and bentonite were investigated for the effect of thermal treatment on particle size, as well as water content, specific gravity, plasticity, activity index, swelling and compression index and strength properties. At first, kaolinite and bentonite were characterized using XRD and TG sta…
0.8 Pb(Zr 0.52 Ti 0.48 )O 3 –0.2 Pb(Zn 1/3 Nb 2/3 )O 3 (PZT–PZN) and 2 mol% Mn‐doped PZT–PZN ceramics were investigated to deterministically identify the presence and effect of the secondary phase in controlling electrical properties. On the basis of the X‐ray diffraction and energy dispersive spectroscopy analysis, w…
Being inspired by naturally occurring peptidic macrocycles, we developed liquid-crystalline (LC) compounds 1 and 2 that are capable of self-assembling into hexagonal columnar mesophases over a wide temperature range that includes room temperature. Their bowl-shaped macrocyclic cores are conformationally robust because…
The wide-band-gap semiconductor thallium gallium selenide (TlGaSe 2 ) is promising for X-ray and γ-ray detection. In this study, the synthesis and crystal growth of semiconducting TlGaSe 2 was accomplished using a stoichiometric combination of TlSe, Ga, and Se and a modified Bridgman method. These large detector-grade…
We report a systematic study of the thermoelectric properties of PbSe doped with Ga, In, and excess Pb as a function of carrier density and temperature. All metal dopants efficiently generate electron carriers in the crystal lattice with densities as high as $~$${10}^{20}$ cm${}^{\ensuremath{-}3}$ measured by the Hall…
Effective Ex-situ Fabrication of F-Doped SmFeAsO Wire for High Transport Critical Current Density, Fujioka, Masaya, Kota, Tomohiro, Matoba, Masanori, Ozaki, Toshinori, Takano, Yoshihiko, Kumakura, Hiroaki, Kamihara, Yoichi
Electronic and magnetic properties of triangular graphene rings potentially fabricated using carbon nanotubes as masks are described as a function of their size and width. The electronic properties of the charge neutral system are calculated using tight-binding method and interactions are treated using the mean-field…
Feeling the contractions: Addition of palladium(II) and a hydroxide ion to a C–C double bond, β elimination, and competing cheletropic extrusion of carbon oxide and 1,2-hydride shift reactions lead to the contraction of p-phenylene to form a cyclopentadiene unit. This reaction results in the formation of a 21-carbapor…
Multispiked gold nanoparticles are required in large quantities for many fundamental studies and applications like (bio)sensing, but their preparation in high yield by the bottom-up chemical synthetic method is challenging. A water-based, non-'seed-mediated', straightforward method for the synthesis of gold nanopartic…
Three inorganic–organic hybrid compounds based on Keggin-type polyoxometalate (POM) and Ni II -bis(triazole) complexes, namely, [Ni 2 ( L 1 ) 4 (SiW 12 O 40 )]·H 2 O ( 1 ), [Ni 2 (H 2 O) 4 ( L 2 ) 4 (H L 2 ) 2 ][PMo 12 O 40 ] 2 ·2H 2 O ( 2 ), and [Ni 3 ( L 1 ) 5 ][PMo 12 O 40 ] 2 ·14H 2 O ( 3 ) ( L 1 = 1,4-bis(1,2,4-t…
A finite element method (FEM) for solving the complex valued k(ω) vs. ω dispersion curve of a 3D metamaterial/photonic crystal system is presented. This 3D method is a generalization of a previously reported 2D eigenvalue method. This method is particularly convenient for analyzing periodic systems containing dispersi…
For a rigorous quantum simulation of nonadiabatic dynamics of electrons and nuclei, knowledge of not only first-order but also second-order nonadiabatic couplings (NAC), is required. Here we propose a method to efficiently calculate second-order NAC from time-dependent density functional theory (TDDFT), on the basis o…
We demonstrate theoretically that hydrogenation and annealing applied to nanoscale carbon structures play a crucial role in determining the final shape of the system. In particular, graphene flakes characterized by linear and nonhydrogenated zigzag or armchair edges have a high propensity to merge into a bigger flake…
Single-wall carbon nanotubes (SWCNTs) possess many unique, inherent properties that make them attractive materials for application in medical and biological technologies. Development of concentrated SWCNT dispersions of isolated nanotubes that retain SWCNTs' inherent properties with minimal negative cellular effects i…
Simulations of the surface structure of low-index surfaces of LiMn${}_{2}$O${}_{4}$ (LMO), a candidate Li-ion battery electrode material, have been performed within the $\text{GGA}+U$ approximation, using the VASP code. Surfaces of (001), (110), and (111) orientation were considered, with at least two terminations tre…
The catalytic reaction of H2+O2 over a Au/TiO2 catalyst was studied by transmission IR spectroscopy and DFT calculations. A reaction path of O2-assisted H2 dissociation at the Au/TiO2 dual perimeter site was found to proceed through a TiOOH intermediate (see scheme). The calculated barrier range (0.13–0.25 eV) for th…
We investigate the edge-state magnetism of graphene nanoribbons using projective quantum Monte Carlo simulations and a self-consistent mean-field approximation of the Hubbard model. The static magnetic correlations are found to be short ranged. Nevertheless, the correlation length increases with the width of the ribbo…
A new family of relaxor dielectrics with the tetragonal tungsten bronze structure (nominal composition Ba${}_{6}$${M}^{3+}$Nb${}_{9}$O${}_{30}$, ${M}^{3+}$ $=$ Ga, Sc, or In) were studied using dielectric spectroscopy to probe the dynamic dipole response and correlate this with the crystal structure as determined from…