Materials Literature
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The accuracy of predictions of phonon thermal boundary conductance using traditional models such as the diffuse mismatch model (DMM) varies depending on the types of material comprising the interface. The DMM assumes that phonons, undergoing diffuse scattering events, are elastically scattered, which drives the energy…
To obtain a deeper understanding of the mechanism of plastic deformation and failure in superhard nanocomposites and heterostructures we studied, by means of the ab initio density functional theory, the stress-strain response and the change of the electronic structure during tensile and shear deformation of a prototyp…
ZnO 2 nanoparticles have been synthesized by an organometallic precursor method. The structure, structural stability, and magnetic and optical properties of ZnO 2 nanoparticles have been investigated by experiments and first-principles calculations. It is found that ZnO 2 nanoparticles decompose into ZnO at about 230…
Using density functional theory, we show that Li decorated B doped heterofullerene (Li12C48B12) has the following desired properties of a hydrogen storage material. (1) The Li atoms remain isolated. (2) Through charge transfer to electron deficient C48B12 heterofullerene, the Li atoms become positively charged. (3) Ea…
The mechanical properties of a nanoporous material depend not only on its porosity but also on its characteristic sizes of microstructure, e.g., the average sizes of ligaments. Classical continuum mechanics models cannot interpret this type of size dependence. We here present a unit-cell micromechanics model to predic…
First principles calculations based on gradient corrected density functional theory and molecular dynamics simulations of Ca decorated fullerene yield some novel results: (1) C60 fullerene decorated with 32 Ca atoms on each of its 20 hexagonal and 12 pentagonal faces is extremely stable. Unlike transition metal atoms…
The calcite and vaterite type LuBO 3:Eu 3+ nano/microcrystals with various morphologies were synthesized by the hydrothermal (HT) approach through controlling the pH values of the precursor solutions. The calcite type LuBO 3:Eu 3+ shows the dominant magnetic dipole 5 D 0 − 7 F 1 emission due to S 6 inversion symmetry…
Cloaking using a volumetric structure composed of stacked two-dimensional transmission-line networks is verified with numerical simulations and measurements. The measurements are done in a waveguide, in which an array of metal cylinders is inserted causing a short circuit in the waveguide. The metal cylinders are cloa…
Abstract The objective of this research was to investigate thermal stability and dynamic mechanical behavior of Exfoliated graphite nanoplatelets (xGnP™)‐Linear Low‐Density Poly Ethylene (LLDPE) nanocomposites with different xGnP loading content. The xGnP‐LLDPE nanocomposites were fabricated by solution and melt mixin…
The structural, electronic, and phonon properties of ${\text{Li}}_{2}\text{O}$ and ${\text{Li}}_{2}{\text{CO}}_{3}$ solids are investigated using density functional theory (DFT) and their thermodynamic properties for ${\text{CO}}_{2}$ absorption and desorption reactions are analyzed. The calculated bulk properties for…
Deformation induced grain growth has been widely reported in nanocrystalline materials. However, the grain growth mechanism remains an open question. This study applies high-pressure torsion to severely deform bulk nanocrystalline Ni-20 wt % Fe disks and uses transmission electron microscopy to characterize the grain…
We study experimentally time-resolved emission of colloidal CdSe quantum dots in an environment with a controlled local density of states (LDOS). The decay rate is measured versus frequency and as a function of distance to a mirror. We observe a linear relation between the decay rate and the LDOS, allowing us to deter…
Controlled differentiation of embryonic stem cells (ESC) is necessary to their use as a cell source for tissue engineering or regeneration. To date, most studies have concentrated on chemical cues to direct ESC differentiation. However, during normal embryonic development, multiple factors beyond chemical cues play a…
The results of structural studies of pure-phase perovskite thin films of BiFeO3–10% RMnO3 (R=La, Eu, Gd, Tb, and Dy) are presented. Raman scattering studies show line broadening similar to what is reported for RMnO3; they were attributed to Jahn–Teller distortion and orthorhombic structural change. Evidence of an anom…
We report a systematic study of the contact resistance present at the interface between a metal (Ti) and graphene layers of different, known thickness. By comparing devices fabricated on 11 graphene flakes we demonstrate that the contact resistance is quantitatively the same for single-, bi-, and tri-layer graphene ($…
A systematic study of n-type zinc oxide thin films electrodeposition in presence of chloride ions is presented in this article. The incorporation of chlorine during the growth is characterized by several techniques, and its influence on the optoelectronic properties of the films is explored. Different deposition condi…
The geometries and electronic structures of ${\text{CuAl}}_{1\ensuremath{-}x}{\text{Cr}}_{x}{\text{O}}_{2}$ have been investigated using density-functional theory with on-site corrections for strongly correlated systems $(\text{GGA}+U)$ for $x=0,\frac{1}{2},1$. Al is found to be well described within the ionic model,…
Abstract Three soy‐based polyols intended for application in polyurethanes were prepared by ring opening the epoxy groups in epoxidized soybean oil (ESO, 0.385 mol/100 g epoxy rings) with methanol, 1,2‐ethanediol and 1,2‐propanediol in the presence of tetrafluoroboric acid catalyst. The effect of the different opening…
A series of alkali metal- and alkaline earth metal-doped cobalt-cerium composite oxide catalysts were prepared by the citrate method and tested for the decomposition of N20. Strong promotion effects of alkali and alkaline earth metals on the activity of the catalyst were obtained in the order Li < Na < K < Rb < Cs and…
Rare earth ion-doped CeO 2 has attracted more and more attention because of its special electrical, optical, magnetic, or catalytic properties. In this paper, a facile electrochemical deposition route was reported for the direct growth of the porous Gd-doped CeO 2 . The formation process of Gd-doped CeO 2 composites w…