Materials Literature
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ARPES and wide area, high resolution STM studies of a micaceous cuprate high temperature superconductor have shown strong nanoscale gap disorder, but the question of whether this disorder is intrinsic and necessary for HTSC, or merely incidental to either this material, or even only its surface, appears to be an open…
Nonequilibrium electron spin polarization is calculated under spin injection from one ferromagnet to another in magnetic junction. It is shown that the nonequilibrium spin polarization can be comparable with equilibrium one if the material parameters are chosen appropriately. This leads to lowering the threshold curre…
Transient homogeneous nucleation is studied in the limit of large critical sizes. Starting from pure monomers, three eras of transient nucleation are characterized in the classic Becker-Döring kinetic equations with the Turnbull-Fisher discrete diffusivity. After an initial stage in which the number of monomers decrea…
Using large scale molecular dynamics simulations we investigate the properties of the nonaffine displacement field induced by macroscopic uniaxial deformation of amorphous silica, a strong glass according to Angell's classification. We demonstrate the existence of a length scale xi characterizing the correlations of t…
Colloidal solutions of metal nanoparticles are currently among the most studied substrates for sensors based on surface-enhanced Raman scattering (SERS). However, such substrates often suffer from not being cost-effective, reusable, or stable. Here, we develop nanoporous Au as a highly active, tunable, stable, biocomp…
Local density approximation + Hubbard U and many-body effective Hamiltonian calculations are used to determine the effects of lattice relaxation in LaTiO3/SrTiO3 superlattices. Large ferroelectric-like distortions of the TiO6 octahedra are found, which substantially affect the Ti d-electron density, bringing the calcu…
Ti 4 + ion-doped BiFeO3 thin films were prepared by sol-gel spin-coating technique on (111)Pt∕Ti∕SiO2∕Si substrates. X-ray diffraction and scanning electron microscope revealed the single phase, and good surface and cross-section morphologies of the films, respectively. Leakage current density measurement indicated th…
Single-phase Bi1−xNdxFeO3 (BNFOx) (x=0–0.2) multiferroic ceramics were prepared to study the effects of Nd substitution on their crystal structure and ferroelectromagnetic behavior. Rietveld refinement of x-ray diffraction data showed a continual transformation of crystal structure from the rhombohedral structure of B…
The carbon-coated Ni(C) nanocapsules were prepared by a modified arc-discharge method in methane atmosphere. Its electromagnetic parameters were measured at 2–18GHz. It is observed that the natural resonance which appeared at 5.5GHz is dominant among microwave absorption properties of Ni(C) nanocapsules, as the conseq…
The Vapour-Liquid-Solid (VLS) model, which often includes a temperature gradient (TG) across the catalytic metal particle, is often used to describe the nucleation and growth of carbon nanostructures. Although the TG may be important for the growth of carbon species from large metal particles, molecular dynamics simul…
Non-volatile multivalued memory effects caused by magnetic fields, currents, and voltage pulses are studied in Nd_{0.65}Ca_{0.35}MnO_3 and (Nd_{1-y}Sm_{y})_{0.5}Sr_{0.5}MnO_3 (y=0.75) single crystals in the hysteretic region between ferromagnetic metallic and charge-ordered insulating states. The current/voltage effec…
MD simulations based on an empirical potential energy surface were used to study the nucleation of bamboo-like carbon nanotubes (BCNTs). The simulations reveal that inner walls of the bamboo structure start to nucleate at the junction between the outer nanotube wall and the catalyst particle. In agreement with experim…
The incidence of cementation processes on the acoustical properties of sands is studied via molecular dynamics simulation techniques. In our simulations, we consider samples with different degrees of compaction and cementing materials with distinct elastic properties. The microstructure of cemented sands is taken into…
The problem of the physicochemical synthesis of diamond spans more than 200 years, involving many giants of science. Many technologies have been discovered, realized and used to resolve this diamond problem. Here the origin, definition and cause of the diamond problem are presented. The Resolution of the diamond probl…
MD simulations reveal that many aspects of SWNT nucleation and growth from solid and liquid metal particles are similar. In both cases graphitic islands lift off the cluster surface to form caps that grow into SWNTs. However, in contrast to liquid particles, where C atoms primarily diffuse into the bulk of the cluster…
Recently the synthesis of water-soluble and fluorescent perylene diimides has been reported (Müllen, K.; et al. Angew. Chem., Int. Ed. 2004, 43, 1528; Chem.-Eur. J. 2004, 10, 5297). We have characterized the photophysics of two of these compounds (anionic n-PDI, CAS Reg. No. 694438-88-5. and cationic p-PDI, CAS Reg. N…
The poly(vinylidene fluoride) (PVF 2 )−ethyl acetoacetate (EAA) system produces polymer−solvent compounds. The temperature−concentration phase diagram and the Tamman's diagram indicate that the polymer−solvent complexes are of two different types which are stable in different temperature regions; one is a congruently…
The prominent problem in archetypal germanate glasses is the germanate anomaly where the density exhibits maxima at 15-20 mol % of the alkali oxide content. Here we report (17)O two-dimensional NMR spectra for GeO(2) and Na-germanate glasses where the presence of both bridging oxygen linking ([4])Ge and highly coordin…
We used a hybrid quantum-mechanics/molecular-mechanics (QM/MM) approach to simulate the adsorption of Au(n)() (n = 1-5), AuPd, and Au(2)Pd(2) clusters inside the TS-1 and S-1 pores. We studied nondefect and metal-vacancy defect sites in TS-1 and S-1 for a total of four different environments around the T6 crystallogra…
A two-sourced evaporation technique was used for deposition of cadmium telluride thin films onto scratch-free transparent glass substrates, using Cd and Te as two different evaporants. Nine samples were deposited at three Te evaporation rates, that is, 6.5, 4.5, and 2.5 nm/s as a function of three substrate temperatur…