Materials Literature
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A comprehensive critical review of the phase fields, metastable modifications, solid solution ranges and phase transitions of monazite- and zircon-type REE X O 4 ( X = P, As, V) compounds is given. Monazite-type REEPO 4 compounds are stable for REE = La to Gd and metastable for Tb to Ho; zircon-type members exist for…
SnO 2 (110) and (101) surfaces with eleven different kinds of terminations for each are systematically investigated by a first-principles projector augmented wave method. Surface energies are discussed as a function of temperature and oxygen partial pressure. Atomic relaxations of the surfaces are then compared. In ag…
The interaction of triethoxysilane (TES) and bis[3-triethoxysilylpropyl]tetrasulfane (TESPT) with silica has been studied by IR spectroscopy. TES has been adsorbed onto silica pretreated at different temperatures, from the gas phase and, also, by a liquid-phase procedure. The analysis of the Si−H stretching and deform…
The elastic deformation of single-walled carbon nanotubes under hydrostatic pressure has been modeled using the molecular structural mechanics method. The computational results indicate that the radial direction elastic modulus deceases with the increase in tube diameter. The circumferential direction elastic modulus…
Polyelectrolyte multilayer thin films were prepared via the alternate deposition of poly(allylamine hydrochloride) (PAH) and a blend of poly(acrylic acid) (PAA) and poly(styrenesulfonate) (PSS). When the pH of the blend solution was 3.5, the presence of PAA in this solution significantly increased the total film thick…
Environmental transmission electron microscope is used for in situ observations of the growth mechanism and reaction conditions of carbon nanotubes. Chemical vapor deposition was performed by flowing propylene or acetylene gas (precursor) over Ni or Co catalyst heated to 450 °C and 700 °C. We are reporting the in situ…
Argon adsorption (77 K) in atomistic silica nanopores of various sizes and shapes has been studied by means of grand canonical Monte Carlo simulations (GCMC). We discuss the effects of confinement (pore size), pore morphology (ellipsoidal, hexagonal, constricted pore), and surface texture (rough/smooth) on the thickne…
We present first-principles studies on the orbital states of the layered perovskites Ca$_{2-x}$Sr$_x$RuO$_4$. The crossover from antiferromagnetic (AF) Mott insulator for $x < 0.2$ to nearly ferromagnetic (FM) metal at $x=0.5$ is characterized by the systematic change of the $xy$ orbital occupation. For the AF side ($…
Early sedimentation in a liquid mixture off-critically quenched in its miscibility gap was investigated with a light attenuation technique. The time evolution of the droplets distribution is characteristic of an emulsion coalescing by gravitational collisions. This sedimentation behaviour has given access to the phase…
Zr and Sc precipitate in aluminum alloys to form the compounds Al3Zr and Al3Sc which for low supersaturations of the solid solution have the L12 structure. The aim of the present study is to model at an atomic scale this kinetics of precipitation and to build a mesoscopic model based on classical nucleation theory so…
We test the predictive power of first-oder reversal curve (FORC) diagrams using simulations of random magnets. In particular, we compute a histogram of the switching fields of the underlying microscopic switching units along the major hysteresis loop, and compare to the corresponding FORC diagram. We find qualitative…
The stress–strain relations and the yield behavior of a model glass (a 80:20 binary Lennard-Jones mixture) [W. Kob and H. C. Andersen, Phys. Rev. E 52, 4134 (1995)] is studied by means of molecular dynamics simulations. In a previous paper [F. Varnik, L. Bocquet, J.-L. Barrat, and L. Berthier, Phys. Rev. Lett. 90, 095…
A density functional theory is developed for fermions in one dimension, interacting via a delta-function. Such systems provide a natural testing ground for questions of principle, as the local density approximation should work well for short-ranged interactions. The exact-exchange contribution to the total energy is a…
Starting from a previously derived theoretical expression for the electrical conductivity of the Bechgaard salts,and experimental data on the resistivity of these materials,it is shown how a valueof the electron hopping energy can be determined.Values obtained in this way are in agreement with estimates made by more c…
The heirarchical mean-field theory of elastic networks, originally developed by Maxwell to discuss the stability of scaffolds, and recently applied to atomic networks by Phillips and Thorpe, explains the phase diagrams and remarkable superconductive properties of cuprates as the result of giant electron-phonon interac…
A method is presented that can find the global minimum of very complex condensed matter systems. It is based on the simple principle of exploring the configurational space as fast as possible and of avoiding revisiting known parts of this space. Even though it is not a genetic algorithm, it is not based on thermodynam…
For spin-polarized junctions of ferromagnetically contacting multiple conductive paths, such as ferromagnet (FM)/atomic wires/FM and FM/carbon nanotubes/FM junctions, we theoretically investigate spin-dependent transport to elucidate the intrinsic relation between the number of paths and conduction, and to enhance the…
Superperiodic patterns near a step edge were observed by STM on several-layer-thick graphite sheets on a highly oriented pyrolitic graphite substrate, where a dislocation network is generated at the interface between the graphite overlayer and the substrate. Triangular- and rhombic-shaped periodic patterns whose perio…
The introduction of a fifth amphibole group, the Na-Ca-Mg-Fe-Mn-Li group, defined by 0.50 < B (Mg,Fe 2+ ,Mn 2+ ,Li) < 1.50 and 0.50 ≤ B (Ca,Na) ≤ 1.50 apfu (atoms per formula unit), with members whittakerite and ottoliniite, has been required by recent discoveries of B (LiNa) amphiboles. This, and other new discoverie…
Mono- and trifunctional organo alcoxysilane derivatives carrying a terminal reactive methacryloyl group have been used as reagents for the chemical modification of synthetic Laponite clay platelets in toluene. Qualitative evidence of the presence of chemically attached silane molecules was provided by Fourier transfor…