Materials Literature
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Monte Carlo simulations of diffusion in a lattice gas with both long-range (mean-field) and short-range interactions are presented. Deviations from the conventional site-blocking model are observed, in agreement with experimental data for hydrogen diffusion in Pd. Simulations of multi-site lattice gases, with site-dep…
Superhard boron suboxides, with hardness close to that of diamond, were synthesized from boron/boron oxide mixtures. Such hardness is expected when a material’s molar volume approaches the value characteristic for diamond. These materials consist of boron-rich phases belonging to the boron-oxygen system. The phase whi…
An empirical interatomic potential is introduced, which gives a convenient and relatively accurate description of the structural properties and energetics of carbon, including elastic properties, phonons, polytypes, and defects and migration barriers in diamond and graphite. The potential is applied to study amorphous…
Sufficient work has been made until now on the grain boundaries (GBs) multi-junctions in different polycrystalline cubic materials by using electron microscopy. In the present work the main characteristics of the majority of the junctions reported are theoretically investigated. In fact triple junctions (TJs) show a v…
Electron paramagnetic resonance measurements are reported for Eu2+ ions occupying trigonal sites in Cs2NaYCl6 single crystals. Spin–Hamiltonian parameters are reported at room temperature. A tentative model for the location of the impurity in the lattice is discussed.
The microdynamics of orientational motion (the tumbling of the symmetry axis and the spinning about the axis) of nitrate ions has been investigated in a molecular dynamics simulation of molten LiNO3. Simple Coulomb potential with Born type repulsion has been adopted and all degrees of freedom of vibrating nitrate ions…
The present paper reports the steady-state and transient photoconductivity (${\ensuremath{\sigma}}_{\mathrm{ph}}$) in amorphous thin films of ${\mathrm{Ge}}_{\mathrm{x}}$${\mathrm{Se}}_{100\mathrm{\ensuremath{-}}\mathrm{x}}$. It is observed that the photosensitivity (${\ensuremath{\sigma}}_{\mathrm{ph}/{\ensuremath{\s…
Prolonged exposure to strongly absorbed light increases the ac conductivity (${\ensuremath{\sigma}}_{\mathrm{ac}}$) of well-annealed amorphous ${\mathrm{As}}_{2}$${\mathrm{S}}_{3}$ films, suggesting that new localized states are induced in the band gap. This change is enhanced by low-temperature illumination. Although…
To understand the isotope effect in the ferroelectric phase transition of CsH 2 PO 4 and CsD 2 PO 4 , a quasi-one-dimensional model is proposed. In contrast to the existing models which consider only either the proton's degree of freedom or the polarization dipoles, both of them are regarded as essential elements of t…
The phonon dispersion relations in ferromagnetic Invar alloys, Fe 3 Pt and Fe 65 Ni 35 , have been measured along the high-symmetry directions. The temperature as well as wave number ( q ) dependence of the phonon frequency shift, the linewidth in [110] TA 1 mode, have been observed. The results of these observations…
The electronic states of AlN with excitation energies below about 35 000 cm−1 have been studied at the CASSCF and MRCI levels of theory. Less elaborate calculations have been performed for the low-lying states of AlN+. Although the results are not definitive, they strongly suggest a 3Π ground state for AlN with a very…
The reversible disordering transition of the Ge(111) surface near 1050 K (160 K below the bulk melting temperature) has been studied by low-energy electron diffraction (LEED). Measurements were made using a position-sensitive detection system with the following characteristics: maximum speed, ${10}^{5}$ electrons/sec;…
[C 2 H 10 N 2 ] [CuBr 4 ] cristallise dans P2 1 /a avec a=7,511, b=7,803 et c=8,334 A, β=92,12 o , Z=2; affinement jusqu'a R=0,0392. [C 3 H 12 N 2 ] [CuBr 4 ] cristallise dans P2 1 /n avec a=8,086, b=7,566 et c=17,622 A, β=96,75 o , Z=4; affinement jusqu'a R=0,0359
Applying angle-resolved inverse photoemission to cleaved GaAs(110), we have measured the energy dispersion of the unoccupied surface-state bands along the \ensuremath{\Gamma}\ifmmode\bar\else\textasciimacron\fi{}--X\ifmmode\bar\else\textasciimacron\fi{} and \ensuremath{\Gamma}\ifmmode\bar\else\textasciimacron\fi{}--X\…
CO adsorption on clean and S-covered Pt(111) was studied using temperature programmed desorption (TPD), electron stimulated desorption ion angular distribution (ESDIAD), LEED, and work function measurements. Special attention was paid to comparing the CO adsorption rate, binding energy, and soft bending modes on a cle…
We study the structural properties, single-particle dynamics, and the charge transport in superionic and molten Ag2Se using the method of molecular dynamics. The calculations are based on a model of interionic potentials in which the ions interact through Coulomb interaction, steric repulsion, and charge–dipole intera…
Electrical resistance, R , Young's modulus, E and internal friction, Q -1 in (TaSe 4 ) 2 I were measured simultaneously as functions of temperature and dc-electric field strength, using a resonant flexural vibration technique. The CDW elasticity around the phase transition was investigated, and the predicted scaling r…
Grazing-incidence x-ray scattering (GIXS) techniques have been used to study the local and intermediate-range order in photodiffused amorphous Ag-${\mathrm{GeSe}}_{2}$ thin films and a variety of Ag-Ge-Se alloys. Using synchrotron-radiation sources, the GIXS technique can be used in conjunction with radial-distributio…
A new approach to the study of plastic flow in semiconductors is introduced. By analyzing relaxation of misfit strain in metastable strained-layer structures, the effects of resolved shear stress up to several GPa can be examined, at least an order of magnitude larger than is accessible using conventional loading tech…
The linear coefficient of thermal expansion of the fcc metals Cu, Ag, Au, Ni, Pd, and Pt are computed using the semiempirical embedded-atom method to determine the energetics. The results are in good agreement with experiment. The importance of including the equation of state in the determination of the empirical func…