Cross‐scale seismic anisotropy analysis in metamorphic rocks from the COSC‐1 borehole in the Scandinavian Caledonides

Metamorphic and deformed rocks in thrust zones show particularly high seismic anisotropy causing challenges for seismic imaging and interpretation. A good example is the Seve Nappe Complex in central Sweden, an old exhumed orogenic thrust zone that is characterized by a strong but incoherent seismic reflectivity and considerable seismic anisotropy. However, only little is known about their origin in relation to composition and structural influences on measurements at different seismic scales. Here, we present a new integrative study of cross‐scale seismic anisotropy analyses combining mineralogical composition, microstructural analyses and seismic laboratory experiments from the COSC‐1 borehole, which sampled a 2.5 km‐deep section of metamorphic rocks deformed in an orogenic root now preserved in the Lower Seve Nappe. While there is strong crystallographic preferred orientation in most samples in general, variations in anisotropy depend mostly on bulk mineral composition and dominant core lithology as shown by a strong correlation between these. This relationship enables to identify three distinct seismic anisotropy facies providing a continuous anisotropy profile along the borehole. Moreover, comparison of laboratory seismic measurements and electron‐backscatter diffraction data reveals a strong scale‐dependence, which is more pronounced in the highly deformed, heterogeneous samples. This highlights the need for comprehensive cross‐validation of microscale anisotropy analyses with additional lithological data when integrating seismic anisotropy over seismic scales

Million-atom molecular dynamics simulation by order-N electronic structure theory and parallel computation

Parallelism of tight-binding molecular dynamics simulations is presented by means of the order-N electronic structure theory with the Wannier states, recently developed (J. Phys. Soc. Jpn. 69,3773 (2000)). An application is tested for silicon nanocrystals of more than millions atoms with the transferable tight-binding Hamiltonian. The efficiency of parallelism is perfect, 98.8 %, and the method is the most suitable to parallel computation. The elapse time for a system of $2\times 10^6$ atoms is 3.0 minutes by a computer system of 64 processors of SGI Origin 3800. The calculated results are in good agreement with the results of the exact diagonalization, with an error of 2 % for the lattice constant and errors less than 10 % for elastic constants.Comment: 5 pages, 3 figure

Dislocation density and graphitization of diamond crystals

Two sets of diamond specimens compressed at 2 GPa at temperatures varying between 1060 K and 1760 K were prepared; one in which graphitization was promoted by the presence of water and another in which graphitization of diamond was practically absent. X-ray diffraction peak profiles of both sets were analyzed for the microstructure by using the modified Williamson-Hall method and by fitting the Fourier coefficients of the measured profiles by theoretical functions for crystallite size and lattice strain. The procedures determined mean size and size distribution of crystallites as well as the density and the character of the dislocations. The same experimental conditions resulted in different microstructures for the two sets of samples. They were explained in terms of hydrostatic conditions present in the graphitized samples

Theoretical study of the insulating oxides and nitrides: SiO2, GeO2, Al2O3, Si3N4, and Ge3N4

An extensive theoretical study is performed for wide bandgap crystalline oxides and nitrides, namely, SiO_{2}, GeO_{2}, Al_{2}O_{3}, Si_{3}N_{4}, and Ge_{3}N_{4}. Their important polymorphs are considered which are for SiO_{2}: $\alpha$-quartz, $\alpha$- and $\beta$-cristobalite and stishovite, for GeO_{2}: $\alpha$-quartz, and rutile, for Al_{2}O_{3}: $\alpha$-phase, for Si_{3}N_{4} and Ge_{3}N_{4}: $\alpha$- and $\beta$-phases. This work constitutes a comprehensive account of both electronic structure and the elastic properties of these important insulating oxides and nitrides obtained with high accuracy based on density functional theory within the local density approximation. Two different norm-conserving \textit{ab initio} pseudopotentials have been tested which agree in all respects with the only exception arising for the elastic properties of rutile GeO_{2}. The agreement with experimental values, when available, are seen to be highly satisfactory. The uniformity and the well convergence of this approach enables an unbiased assessment of important physical parameters within each material and among different insulating oxide and nitrides. The computed static electric susceptibilities are observed to display a strong correlation with their mass densities. There is a marked discrepancy between the considered oxides and nitrides with the latter having sudden increase of density of states away from the respective band edges. This is expected to give rise to excessive carrier scattering which can practically preclude bulk impact ionization process in Si_{3}N_{4} and Ge_{3}N_{4}.Comment: Published version, 10 pages, 8 figure

The influence of the dechanneling process on the photon emission by an ultra-relativistc positron channeling in a periodically bent crystal

We investigate, both analytically and numerically, the influence of the dechanneling process on the parameters of undulator radiation generated by ultra-relativistic positron channelling along a crystal plane, which is periodically bent. The bending might be due either to the propagation of a transverse acoustic wave through the crystal, or due to the static strain as it occurs in superlattices. In either case the periodically bent crystal serves as an undulator which allows to generate X-ray and gamma-radiation. We propose the scheme for accurate quantitative treatment of the radiation in presence of the dechanneling. The scheme includes (i) the analytic expression for spectral-angular distribution which contains, as a parameter, the dechanneling length, (ii) the simulation procedure of the dechanneling process of a positron in periodically bent crystals. Using these we calculate the dechanneling lengths of 5 GeV positrons channeling in Si, Ge and W crystals, and the spectral-angular and spectral distributions of the undulator over broad ranges of the photons. The calculations are performed for various parameters of the channel bending.Comment: published in J. Phys. G: Nucl. Part. Phys. 27 (2001) 95-125, http://www.iop.or

Equation of state and phonon frequency calculations of diamond at high pressures

The pressure-volume relationship and the zone-center optical phonon frequency of cubic diamond at pressures up to 600 GPa have been calculated based on Density Functional Theory within the Local Density Approximation and the Generalized Gradient Approximation. Three different approaches, viz. a pseudopotential method applied in the basis of plane waves, an all-electron method relying on Augmented Plane Waves plus Local Orbitals, and an intermediate approach implemented in the basis of Projector Augmented Waves have been used. All these methods and approximations yield consistent results for the pressure derivative of the bulk modulus and the volume dependence of the mode Grueneisen parameter of diamond. The results are at variance with recent precise measurements up to 140 GPa. Possible implications for the experimental pressure determination based on the ruby luminescence method are discussed.Comment: 10 pages, 6 figure

The influence of size effect on the electronic and elastic properties of diamond films with nanometer thickness

The atomic structure and physical properties of few-layered oriented diamond nanocrystals (diamanes), covered by hydrogen atoms from both sides are studied using electronic band structure calculations. It was shown that energy stability linear increases upon increasing of the thickness of proposed structures. All 2D carbon films display direct dielectric band gaps with nonlinear quantum confinement response upon the thickness. Elastic properties of diamanes reveal complex dependence upon increasing of the number of layers. All theoretical results were compared with available experimental data.Comment: 16 pages, 5 figures, 3 table