Materials Literature
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Tetrathiafulvalene (TTF) and its derivatives are exceptional building blocks in many areas of organic, supramolecular, and materials chemistry. Since the discovery ca. 30 years ago of the first “organic metal” tetrathiafulvalene-tetracyano-p-quinodimethane (TTF-TCNQ), a huge number of TTF derivatives have been synthet…
This review provides a brief survey of the computational methods which have been adopted to model fracture in materials, particularly polycrystalline metals and alloys, and considers in greater detail the use of geometrical modelling. The different modes of fracture, transgranular and intergranular brittle and ductile…
We report on a very simple, efficient, and economical synthetic technique that produces SiC of a high surface area, and under different conditions of a silicon carbide−carbon nanocomposite (SCCN) at a relatively low temperature. A high yield of pure products is obtained in a one-stage, single-precursor reaction, witho…
Tubular warning bells. Water-soluble, protein-functionalized, single-walled carbon nanotubes (immuno-SWNTs) have been prepared that can recognize and capture pathogenic E. coli cells selectively by antibody–antigen conjugation in a physiological environment, as shown in the scanning electron microscopy image.
The tri(alkoxy)siloxy complexes MO[OSi(O t Bu) 3 ] 4 ( 1, M = Mo and 2, M = W) were prepared from MOCl 4 and LiOSi(O t Bu) 3 . Similarly, reactions of MO 2 Cl 2 (DME) with LiOSi(O t Bu) 3 afforded the new siloxide complexes MO 2 [OSi(O t Bu) 3 ] 2 ( 3, M = Mo and 4, M = W), which are themally unstable at ambient tempe…
A diverse range of molecular self-organization processes arises from a competition between directional and isotropic van der Waals intermolecular interactions. We conduct Monte Carlo simulations of the Stockmayer fluid (SF) with a large dipolar interaction as a minimal self-organization model and focus on basic thermo…
Covellite copper sulfide submicron crystals in the shapes of ball-like, rodlike, and chrysanthemum-like architectures congregated from nanoslices with thickness of 20 to 100 nm have been prepared by a hydrothermal method without using any surfactant and characterized by X-ray diffraction, energy-dispersive X-ray spect…
An overview of theoretical models of plastic deformation and diffusion processes in nanocrystalline (nano–grained) materials is presented. The key experimentally detected facts – abnormal Hall–Petch relationship, anomalously fast diffusion, grain rotations, plastic flow localisation, high-strain–rate superplasticity,…
Two new cadmium-substituted polyoxovanadates of [Cd(dien)2]2[(dien)CdAs8V13O41(H2O)].4H2O and [Cd(en)2]2[(en)2Cd2As8V12O40] (2), where dien is diethylenetriamine and en is ethylenediamine, have been hydrothermally synthesized and structurally characterized by elemental analyses, IR spectra, EPR spectra, XRD spectra, T…
Shear localization is demonstrated in bulk tungsten (W) of commercial purity under dynamic uniaxial compression. Microstructure refinement via severe plastic deformation was the strategy used to induce this unusual deformation mode for W. The ultrafine microstructure achieved in bcc materials leads to elevated strengt…
In this article we present a detailed and unified theoretical treatment of secondary electron cascades that follow the absorption of x-ray photons. A Monte Carlo model has been constructed that treats in detail the evolution of electron cascades induced by photoelectrons and by Auger electrons following inner shell io…
Fivefold deformation twins have been recently observed in nanocrystalline face-centered-cubic (fcc) metals and alloys synthesized by severe plastic deformation techniques. However, numerous molecular dynamics simulations in the literature have not observed fivefold deformation twins in nanocrystalline fcc metals. The…
A three-electrode hybrid molecular electronic element based on polyaniline (PANI) emeraldine base–polyethylene oxide∕LiCl was fabricated and tested. Source and drain electrodes were connected to the conducting polymer layer. Solid electrolyte was deposited as a narrow stripe over the PANI film, and the third electrode…
We investigate the nonergodic properties of blinking nanocrystals modeled by a Lévy-walk stochastic process. Using a nonergodic mean field approach we calculate the distribution functions of the time averaged intensity correlation function. We show that these distributions are not delta peaked on the ensemble average…
With the focus on intergranular crack propagation of Ni-base superalloys at high temperatures, a failure mechanism is discussed that seems to be due to a generic phenomenon: dynamic embrittlement. Under the influence of a tensile stress, an embrittling species is moved into the grain boundaries by grain-boundary diffu…
We consider a recently introduced 2-D square-to-rectangle martensite model that explains several unusual features of martensites to study ferromagnetic martensites. The strain order parameter is coupled to the magnetic order parameter through a 4-state clock model. Studies are carried out for several combinations of t…
We report first-principles calculations of local heating in nanoscale junctions formed by a single molecule and a gold point contact. Due to a larger heat dissipation, the single molecule heats up less than the gold point contact. We also find, at zero temperature, a threshold bias $V_{onset}$ of about 6 mV and 11 mV…
Epoxy/clay nanocomposites with a high degree of exfoliation were achieved using a so-called "slurry-compounding" process with which the dispersed state of clay in water can be successfully transferred to an epoxy matrix. In this process sodium montmorillonite was first exfoliated and suspended in water. This suspensio…
We have performed first-principles calculations of thick slabs of Ti-doped sodium alanate (NaAlH4), which allows one to study the system energetics as the dopant progresses from the surface to the bulk. Our calculations predict that Ti stays on the surface, substitutes for Na, and attracts a large number of H atoms to…
Nonlinear conductivity effects are studied experimentally and theoretically for thin samples of disordered ionic conductors. Following previous work in this field the {\it experimental nonlinear conductivity} of sodium ion conducting glasses is analyzed in terms of apparent hopping distances. Values up to 43 Åare obta…