Materials Literature
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We present results for the elastic properties of a single lamella of montmorillonite consisting of two tetrahedral layers and the intervening octahedral layer. The calculations were performed using a force field with both bonded and nonbonded interatomic contributions and periodic boundary conditions in two dimensions…
The electronic and structural properties of pure and defective cerium oxide are investigated using a unified LDA+U approach which allows to treat the different valence states of Ce occurring for different stoichiometries on a same ground, without any {\it a priori} assumptions on the defect chemistry. The method corre…
In this paper, we review some recent work on amorphous materials using current "first principles" electronic structure/molecular dynamics techniques. The main theme of the paper is to emphasize new directions in the use of such ab initio methods. Some of these, being quite new, need development, but we believe have pr…
The operation of a novel nonvolatile memory device based on a conductive ferroelectric/non-ferroelectric thin film multilayer stack is simulated numerically. The simulation involves the self-consistent steady state solution of Poisson's equation and the transport equation for electrons assuming a Drift-Diffusion trans…
We present Cahn-Hilliard and Allen-Cahn numerical integration algorithms that are unconditionally stable and so provide significantly faster accuracy-controlled simulation. Our stability analysis is based on Eyre's theorem and unconditional von Neumann stability analysis, both of which we present. Numerical tests conf…
In recent years, the paradigm of soft glassy matter has been used to describe diverse nonergodic materials exhibiting strong local disorder and slow mesoscopic rearrangement. As so far formulated, however, the resulting soft glassy rheology (SGR) model treats the shear stress in isolation, effectively scalarizing the…
Single-layer h -BN films may be grown on Ni(111) by using B-trichloroborazine (ClBNH) 3 . Scanning tunneling microscopy shows perfect monolayers with a very low density of defects. This way of producing stoichiometric, ultimately thin h -BN layers is an alternate route to the use of borazine (HBNH) 3 . The h -BN growt…
Using solution spinning, which involves an intermediate gel-state, we obtained exceptionally strong carbon nanotube fibers that are tougher than either spider silk or any fiber used for mechanical reinforcement. We use these fibers to make 100 micron diameter supercapacitors and electronic textiles. Per weight, the en…
A well-ordered hexagonal structure of the mesopores was produced by previous hydrolysis of tetraethoxysilane with hydrochloric acid and subsequent assembly of cationic surfactant micelles and anionic silicate species at a basic condition. Mesoporous silica nanoparticles (20-50 nm) having a well-ordered hexagonal mesos…
Ferritin and bovine serum albumin (BSA) proteins are chemically bonded to nitrogen-doped multi-walled carbon nanotubes (CNx MWNTs) through a two-step process of diimide-activated amidation. First, carboxylated CNx MWNTs were activated by N-ethyl-N′-(3-dimethylaminopropyl)carbodiimide hydrochloride (EDAC), forming a st…
Seeding and autocatalytic reduction of platinum salts in aqueous surfactant solution using ascorbic acid as the reductant leads to remarkable dendritic metal nanostructures. In micellar surfactant solutions, spherical dendritic metal nanostructures are obtained, and the smallest of these nanodendrites resemble assembl…
CO oxidation on TiO2 supported Au has been studied using density functional theory calculations. Important catalytic roles of the oxide have been identified: (i) CO oxidation occurs at the interface between Au and the oxide with a very small barrier; and (ii) O2 adsorption at the interface is the key step in the react…
Nitrogen-doped chemical vapour deposited diamond-like carbon (DLC) films were treated by reactive ion etching system under various conditions of CHF3 gas successively after pre-treatment with oxygen. Atomic force microscopy and Raman spectroscopy were carried out in order to characterize the surface morphology and che…
A microscopic integral equation theory of the segmental orientational order parameter, structural correlations and thermodynamics of strained polymer solutions, melts and networks has been developed. The nonclassical problem of the consequences of intermolecular excluded volume repulsions and chain connectivity is add…
Laboratory studies and model results were utilized to design packed tower and hollow fiber air stripping units which were field tested with a contaminant-laden surfactant stream. Field units were operated at a 1.9 liter/min liquid flow rate with air/liquid ratios ranging from 20 to 50 and system temperatures ranging f…
A physical model of copper interconnect dielectric breakdown is studied. The general continuity equation about Cu/sup +/ diffusion and drift is evaluated. An analytical expression to predict the lifetime of TDDB is developed. The model predictions agree well with the experimental data at different electric fields and…
Vitronectin (Vn) is an abundant glycoprotein present in plasma and the extracellular matrix of most tissue and is an important medium required for bone cells to attach and spread on biomaterial surfaces. Hence, Vn adsorption is an initial and key step in implantation. In this study, adsorption of Vn molecules on mica…
In quasicrystalline ${\mathrm{Al}}_{70}{\mathrm{Pd}}_{21}{\mathrm{Mn}}_{9},$ atomic processes as, e.g., thermal vacancy formation are studied specifically by a combination of positron lifetime and two-detector coincident Doppler broadening measurements. Two types of vacancies are detected: structural vacancies with an…
Comprehensive investigations were carried out to study the correlation between the temperature coefficient of resistance (TCR) and both the microstructure and the stressvoiding behavior of copper dual damascene (DD) interconnects. TCR values have been investigated with regard to median grain size and crystal lattice d…
In order to investigate the topological effects of chain molecules, united-atom molecular dynamics simulations of a 500-mer polyethylene linked by 50 hexyl groups (a grafted polymer having 52 ends) are carried out and analyzed in terms of Voronoi space division. We find that the volume of a Voronoi polyhedron for a ch…