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arXiv1995

Numerical Studies on the Magnetism of Fe-Ni-Mn Alloys in the Invar Region

By means of self-consistent semi-empirical LCAO calculations we study the itinerant magnetism of (Fe_{0.65}Ni_{0.35})_{1-y} Mn_y alloys for y between 0 and 0.22 at T=0 K, neglecting only the transverse spin components. We find that the magnetic behaviour is quite complicated on a local scale. In addition to ferromagnetic behaviour, also metastable spin-glass-like configurations are found. In the same approach, using a direct numerical calculation by the Kubo-Formalism without any fit parameters, we also calculate the electrical conductance in the magnetic state and find that the $y$-dependence observed in the experiments is well reproduced by our calculations, except of an overall factor of rougly 5, by which our resistivities are too large.

cond-mat↗

arXiv1996

Multifractality and multiscaling in two dimensional fragmentation

We consider two models (A and B) which can describe both two dimensional fragmentation and stochastic fractals. Model A exhibits multifractality on a unique support when describing a fragmentation process and on one of infinitely many possible supports when describing stochastic fractals. Model B obeys simple scaling.

cond-mat↗

arXiv1996

Scattering of hydrogen molecules from a reactive surface: Strong off-specular and rotationally inelastic diffraction

Six-dimensional quantum dynamical calculations of the scattering of H_2 from a Pd(100) surface using a potential energy surface derived from density-functional theory calculations are presented. Due to the corrugation and anisotropy of the PES strong off-specular and rotationally inelastic diffraction is found. The dependence of the diffraction intensitities on the incident kinetic energy is closely examined. In particular we focus on the quantum oscillations for normal and off-normal incidence.

mtrl-th↗

arXiv1995

Ab-initio simulation of high-temperature liquid selenium

Ab initio molecular dynamics simulation is used to investigate the structure and dynamics of liquid Se at temperatures of 870 and 1370~K. The calculated static structure factor is in excellent agreement with experimental data. The calculated radial distribution function gives a mean coordination number close to 2, but we find a significant fraction of one-fold and three-fold atoms, particularly at 1370~K, so that the chain structure is considerably disrupted. The self-diffusion coefficient has values ($\sim 1 \times 10^{-8}$~m~s$^{-1}$) typical of liquid metals.

mtrl-th↗

arXiv1996

Exact results concerning multifield moduli of two-phase composites

Chen has recently shown how the response matrix of a two-phase composite can be written as linear combinations of products of the component matrices. We elaborate on Chen's expansions by deriving them in a different way, which a. shows them in a different light, and b. permits us to generalize them further. As an application of our results we find exact microstructure-independent relations between the moduli of the two components and those of any composite. The body of these relations is equivalent to the compatibility relations of Milgrom and Shtrikman (1989), but they are cast in a rather different form, which has certain advantages. As an example, we show how any modulus of an arbitrary two-phase composite can be written in closed form as a linear combination of any other $n$ of its moduli, with coefficients that depend only on the component moduli, but not on the volume fractions, or the microstructure.

cond-mat↗

arXiv1995

Adaptive coordinate, real-space electronic structure calculations on parallel computers

We present a method for electronic structure calculations that retains all of the advantages of real space and addresses the inherent inefficiency of a regular grid, which has equal precision everywhere. The computations are carried out on a {\em regular} mesh in {\em curvilinear space}, which allows natural and efficient decomposition on parallel computers, and effective use of iterative numerical methods. A novel feature is the use of error analysis to optimize the curvilinear grid for highly inhomogeneous electronic distributions. We report accurate all-electron calculations for H$_2$, O, and O$_{2}$.

cond-mat↗

arXiv1996

Anomalies in He atom scattering spectra of the H-covered Mo(110) and W(110) surfaces

Helium atom scattering (HAS) studies of the H-covered Mo(110) and W(110) surfaces reveal a twofold anomaly in the respective dispersion curves. In order to explain this unusual behavior we performed density-functional theory calculations of the atomic and electronic structure, the vibrational properties, and the electronic susceptibility of those surfaces. Our work provides evidence for hydrogen adsorption induced Fermi-{}surface nesting. The respective nesting vectors are in excellent agreement with the HAS data and recent angle resolved photoemission experiments of the H-covered alloy system Mo_0.95Re_0.05(110). Also, we investigated the electron-phonon coupling and discovered that the Rayleigh phonon frequency is lowered for those critical wave vectors compared to the clean surfaces. Moreover, the smaller indentation in the HAS spectra can be clearly identified as a Kohn anomaly. Based on our results for the susceptibility and the recently improved understanding of the He scattering mechanism we argue that the larger anomalous dip is due to electron-hole excitations by the He scattering.

mtrl-th↗

arXiv1996

Slow relaxation in granular compaction

Experimental studies show that the density of a vibrated granular material evolves from a low density initial state into a higher density final steady state. The relaxation towards the final density value follows an inverse logarithmic law. We propose a simple stochastic adsorption-desorption process which captures the essential mechanism underlying this remarkably slow relaxation. As the system approaches its final state, a growing number of beads have to be rearranged to enable a local density increase. In one dimension, this number grows as $N=ρ/(1-ρ)$, and the density increase rate is drastically reduced by a factor $e^{-N}$. Consequently, a logarithmically slow approach to the final state is found $ρ_{\infty}-ρ(t)\cong 1/\ln t$.

cond-mat↗

arXiv1996

Stable distribution in fragmentation processes

We introduce three models of fragmentation in which the largest fragment in the system can be broken at each time step with a fixed probability, p. We solve these models exactly in the long time limit to reveal stable time invariant (scaling) solutions which depend on p and the precise details of the fragmentation process. Various features of these models are compared with those of conventional fragmentation models.

cond-mat↗

arXiv1996

Polymers in Curved Boxes

We apply results derived in other contexts for the spectrum of the Laplace operator in curved geometries to the study of an ideal polymer chain confined to a spherical annulus in arbitrary space dimension D and conclude that the free energy compared to its value for an uncurved box of the same thickness and volume, is lower when $D < 3$, stays the same when $D = 3$, and is higher when \mbox{$D > 3$}. Thus confining an ideal polymer chain to a cylindrical shell, lowers the effective bending elasticity of the walls, and might induce spontaneous symmetry breaking, i.e. bending. (Actually, the above mentioned results show that {\em {any}} shell in $D = 3$ induces this effect, except for a spherical shell). We compute the contribution of this effect to the bending rigidities in the Helfrich free energy expression.

mtrl-th↗

arXiv1995

High Pressure Effects on Thermal Properties of MgO

Using the non-empirical Variational Induced Breathing (VIB) model, the thermal properties of periclase (MgO) under high pressures and temperatures are investigated using molecular dynamics, which includes all anharmonic effects. Equations of state for temperatures up to 3000K and pressures up to 310 GPa were calculated. Bulk modulus, thermal expansivity, Anderson-Gruneisen parameter, thermal pressure, Gruneisen parameter and their pressure and temperature dependencies are studied in order to better understand high pressure effects on thermal properties. The results agree very well with experiments and show that the thermal expansivity decreases with pressure up to about 100 GPa ($η$=0.73), and is almost pressure and temperature independent above this compression. It is also effected by anharmonicity at zero pressure and temperatures above 2500K. The thermal pressure changes very little with increasing pressures and temperatures, and the Gruneisen parameter is temperature independent and decreases slightly with pressure.

mtrl-th↗

arXiv1996

Generalized Stacking Fault Energy Surfaces and Dislocation Properties of Silicon: A First-Principles Theoretical Study

The generalized stacking fault (GSF) energy surfaces have received considerable attention due to their close relation to the mechanical properties of solids. We present a detailed study of the GSF energy surfaces of silicon within the framework of density functional theory. We have calculated the GSF energy surfaces for the shuffle and glide set of the (111) plane, and that of the (100) plane of silicon, paying particular attention to the effects of the relaxation of atomic coordinates. Based on the calculated GSF energy surfaces and the Peierls-Nabarro model, we obtain estimates for the dislocation profiles, core energies, Peierls energies, and the corresponding stresses for various planar dislocations of silicon.

mtrl-th↗

arXiv1996

Modeling of Dislocation Structures in Materials

A phenomenological model of the evolution of an ensemble of interacting dislocations in an isotropic elastic medium is formulated. The line-defect microstructure is described in terms of a spatially coarse-grained order parameter, the dislocation density tensor. The tensor field satisfies a conservation law that derives from the conservation of Burgers vector. Dislocation motion is entirely dissipative and is assumed to be locally driven by the minimization of plastic free energy. We first outline the method and resulting equations of motion to linear order in the dislocation density tensor, obtain various stationary solutions, and give their geometric interpretation. The coupling of the dislocation density to an externally imposed stress field is also addressed, as well as the impact of the field on the stationary solutions.

mtrl-th↗

arXiv1994

Exciton effects in soliton and bipolaron lattice states of doped electron-phonon Peierls systems

Exciton effects on soliton and bipolaron lattice states are investigated using an electron-lattice Peierls model with long-range Coulomb interactions. The Hartree-Fock (HF) approximation and the single-excitation configuration- interaction (single-CI) method are used to obtain optical absorption spectra. We discuss the following properties: (1) The attraction between the excited electron and the remaining hole makes the excitation energy smaller when the correlations are taken into account by the single-CI. The oscillator strengths of the lower excited states become relatively larger than in the HF calculations. (2) We look at variations of relative oscillator strengths of two or three kinds of excitons described by the single-CI. While the excess-electron concentration is small, the ratio of the oscillator strengths of the exciton with the lowest energy increases almost linearly. The oscillator strengths accumulate at this exciton as the concentration increases.

cond-mat↗

arXiv1995

ELECTRONIC STRUCTURE OF FeSi

The full set of high-energy spectroscopy measurements including X-ray photoelectron valence band spectra and soft X-ray emission valence band spectra of both components of FeSi (Fe K_beta_5, Fe L_alpha, Si K_beta_1,3 and Si L_2,3) are performed and compared with the results of ab-initio band structure calculations using the linearized muffin-tin orbital method and linearized augmented plane wave method.

mtrl-th↗

arXiv1995

Novel Phases of Planar Fermionic Systems

We discuss a {\em family} of planar (two-dimensional) systems with the following phase strucure: a Fermi liquid, which goes by a second order transition (with non classical exponent even in mean-field) to an intermediate, inhomogeneous state (with nonstandard ordering momentum) , which in turn goes by a first order transition to a state with canonical order parameter. We analyze two examples: (i) a superconductor in a parallel magnetic field (which was discussed independently by Bulaevskii)for which the inhomogeneous state is obtained for $1.86 T_c \stackrel{\sim}{<} B \stackrel{\sim}{<} 1.86 \sqrt{2} T_c$ where $T_c$ is the critical temperature (in Kelvin) of the superconductor without a field and $B$ is measured in Tesla, and (ii) spinless (or, as is explained, spin polarized) fermions near half-filling where a similar, sizeable window (which grows in size with anisotropy) exists for the intermediate CDW phase at an ordering momentum different from $(π, π)$. We discuss the experimental conditions for realizing and observing these phases and the Renormalization Group approach to the transitions.

cond-mat↗

arXiv1996

Optical absorption spectra and geometric effects in higher fullerenes

The optical excitations in $\rug$ and higher fullerenes, including isomers of C$_{76}$, C$_{78}$, and C$_{84}$, are theoretically investigated. We use a tight binding model with long-range Coulomb interactions, treated by the Hartree-Fock and configuration-interaction methods. We find that the optical excitations in the energy region smaller than about 4 eV have most of their amplitudes at the pentagons. The oscillator strengths of projected absorption almost accord with those of the total absorption. When the projection is performed on each pentagon and pentagon dimers, the resultant spectrum in the low energy region is quite different from that of the total absorption. The spectral shapes of the total absorption are turned out to be determined mainly by the geometrical distributions of the pentagons in the fullerene structures.

cond-mat↗

arXiv1996

Ab initio simulations of liquid systems: Concentration dependence of the electric conductivity of NaSn alloys

Liquid NaSn alloys in five different compositions (20, 40, 50, 57 and 80% sodium) are studied using density functional calculations combined with molecular dynamics(Car-Parrinello method). The frequency-dependent electric conductivities for the systems are calculated by means of the Kubo-Greenwood formula. The extrapolated DC conductivities are in good agreement with the experimental data and reproduce the strong variation with the concentration. The maximum of conductivity is obtained, in agreement with experiment, near the equimolar composition. The strong variation of conductivity, ranging from almost semiconducting up to metallic behaviour, can be understood by an analysis of the densities-of-states.

mtrl-th↗