Materials Literature
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Using generalized stacking-fault (gsf) energies obtained from first-principles density-functional calculations, a zero-temperature model for dislocations in silicon is constructed within the framework of a Peierls-Nabarro (PN) model. Core widths, core energies, PN pinning energies, and stresses are calculated for vari…
The behaviour of the total momentum of a system immersed in the Berendsen thermostat is analyzed. It has been found that under certain conditions the kinetic energy of the system can be transformed from internal degrees of freedom to the external ones, and conversely. A concrete example of such a transformation is pre…
The lattice dynamical properties have been studied by Raman spectroscopy in bismuth layer-structure oxides Bi 4 Ti 3 O 12 , and ABi 4 Ti 4 O 15 (A=Ba, Ca, Pb, Sr). The rigid-layer modes were observed in all compounds in the range 57–62.5 cm -1 . The lowest mode of Bi 4 Ti 3 O 12 shows marked softening, and the square…
ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTTensile Properties of Crystalline Polymers: Linear PolyethyleneM. A. Kennedy, A. J. Peacock, and L. MandelkernCite this: Macromolecules 1994, 27, 19, 5297–5310Publication Date (Print):September 1, 1994Publication History Published online1 May 2002Published inissue 1 Septembe…
Technical Briefs Crack-Tip Singular Fields in Nonhomogeneous Materials Zhi-He Jin, Zhi-He Jin Department of Mechanical Engineering, Shizuoka University, 3-5-1 Johoku, Hamamatsu, Shizouka 432, Japan Search for other works by this author on: This Site PubMed Google Scholar Naotake Noda Naotake Noda Department of Mechani…
Raman spectroscopy, cross-sectional transmission electron microscopy, and electron-energy-loss spectroscopy have been used to monitor the ion-beam-induced transformation in glassy carbon irradiated with 320-keV Xe ions to doses between 5\ifmmode\times\else\texttimes\fi{}${10}^{12}$ and 6\ifmmode\times\else\texttimes\f…
ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTThe c(4X2) Superlattice of n-Alkanethiol Monolayers Self-Assembled on Au(111)G. E. Poirier and M. J. TarlovCite this: Langmuir 1994, 10, 9, 2853–2856Publication Date (Print):September 1, 1994Publication History Published online1 May 2002Published inissue 1 September 1994http…
Molecular magnetism , which includes the study of organic magnets, spin cross‐over, and large spin clusters, has recently begun to concentrate on the design and synthesis of new magnetic compounds. Simple molecules, based on nitroxides and nitronyl nitroxides (see Figure), have been found to order ferromagnetically. T…
The thermal conductivity of sputtered a-Si:H thin films for a hydrogen content of 1--20 % and a film thickness of 0.2--1.5 \ensuremath{\mu}m is determined in the temperature range 80--400 K using an extension of the 3\ensuremath{\omega} measurement technique. The reliability of the method is demonstrated on 1-\ensurem…
The complete set of material parameters of a top-seeded solution-grown ${\mathrm{BaTiO}}_{3}$ crystal has been determined by numerically evaluating available measurements and using additional measurements presented in this work. The parameters were determined at room temperature and consist of the low-frequency clampe…
We have studied the conformation of tau protein and Alzheimer paired helical filaments (PHF) by several spectroscopic, scattering, and imaging methods revealing the overall shape and the conformation of the polypeptide backbone. Tau protein behaves in solution as if it were denatured; no evidence for compact folding w…
Low energy electron microscopy (LEEM) is a new technique for surface imaging, based on the wave nature of the electron. Although it makes use of electron lenses as in conventional electron microscopes it differs from them in that the electrons have energies of the order 1-100 eV when they interact with the surface. As…
Modularly invariant equations of motion are derived that generate the isothermal–isobaric ensemble as their phase space averages. Isotropic volume fluctuations and fully flexible simulation cells as well as a hybrid scheme that naturally combines the two motions are considered. The resulting methods are tested on two…
The CCP4 (Collaborative Computational Project, number 4) program suite is a collection of programs and associated data and subroutine libraries which can be used for macromolecular structure determination by X-ray crystallography. The suite is designed to be flexible, allowing users a number of methods of achieving th…
Processes leading to the growth of intrinsic insulators (oxides, sulfides, and fluorides) on the surfaces of semiconductors of the III-V, II-VI, and IV-VI groups as well as their solid solutions are analysed with the aid of classical thermodynamics. Their phase compositions, found from the equilibrium phase diagram, a…
We determined the structures of Acanthamoeba profilin I and profilin II by x-ray crystallography at resolutions of 2.0 and 2.8 A, respectively. The polypeptide folds and the actin-binding surfaces of the amoeba profilins are very similar to those of bovine and human profilins. The electrostatic potential surfaces of t…
Proper treatment of long-range Coulombic forces presents a major obstacle to providing realistic molecular dynamics simulations of macromolecules. Traditional approximations made to lessen computational cost ultimately lead to unrealistic behavior. The particle mesh Ewald method accommodates long-range Coulombic force…
The time-resolved photoluminescence of semiconductor nanocrystals was obtained as a function of laser excitation intensity at a low temperature. Exciton and biexciton recombination processes were clearly identified. At laser intensities lower than 3.3×105 W/cm2, only exciton recombination with a lifetime of 4 ns was o…
Frozen-in trans and gauche conformational disorder of symmetrical difluorotetra-chloroethane (DFTCE) produces the tendency of this plastic crystal to form an orientational glassy state on cooling below T g =86 K. To throw light upon the freezing mechanism in DFTCE neutron diffraction and Brillouin scattering as well a…
The electronic structure has been calculated for large approximant crystals (up to 51752 atoms in the periodically repeated cell) to icosahedral AlCuLi quasicrystals. The results show that a deep structure-induced pseudogap at the Fermi energy is a generic property of the quasicrystal and its crystalline approximants.…