Preconditioner-Based Contact Response and Application to Cataract Surgery

International audienceIn this paper we introduce a new method to compute, in real-time, the physical behavior of several colliding soft-tissues in a surgical simulation. The numerical approach is based on finite element modeling and allows for a fast update of a large number of tetrahedral elements. The speed-up is obtained by the use of a specific preconditioner that is updated at low frequency. The preconditioning enables an optimized computation of both large deformations and precise contact response. Moreover, homogeneous and inhomogeneous tissues are simulated with the same accuracy. Finally, we illustrate our method in a simulation of one step in a cataract surgery procedure, which require to handle contacts with non homogeneous objects precisely

First-principles study of As interstitials in GaAs: Convergence, relaxation, and formation energy

Convergence of density-functional supercell calculations for defect formation energies, charge transition levels, localized defect state properties, and defect atomic structure and relaxation is investigated using the arsenic split interstitial in GaAs as an example. Supercells containing up to 217 atoms and a variety of {\bf k}-space sampling schemes are considered. It is shown that a good description of the localized defect state dispersion and charge state transition levels requires at least a 217-atom supercell, although the defect structure and atomic relaxations can be well converged in a 65-atom cell. Formation energies are calculated for the As split interstitial, Ga vacancy, and As antisite defects in GaAs, taking into account the dependence upon chemical potential and Fermi energy. It is found that equilibrium concentrations of As interstitials will be much lower than equilibrium concentrations of As antisites in As-rich, $n$-type or semi-insulating GaAs.Comment: 10 pages, 5 figure

Quadrupole Susceptibility and Elastic Softening due to a Vacancy in Silicon Crystal

We investigate the electronic states around a single vacancy in silicon crystal by using the Green's function approach. The triply degenerate vacancy states within the band gap are found to be extended over a large distance $\sim20 {\rm \AA}$ from the vacancy site and contribute to the reciprocal temperature dependence of the quadrupole susceptibility resulting in the elastic softening at low temperture. The Curie constant of the quadrupole susceptibility for the trigonal mode ($O_{yz},O_{zx},O_{xy}$) is largely enhanced as compared to that for the tetragonal mode ($O_{2}^{0},O_{2}^{2}$). The obtained results are consistent with the recent ultrasonic experiments in silicon crystal down to 20 mK. We also calculate the dipole and octupole susceptibilities and find that the octupole susceptibilities are extremely enhannced for a specific mode.Comment: 6 pages, with 5 figure

Nature of Sonoluminescence: Noble Gas Radiation Excited by Hot Electrons in "Cold" Water

We show that strong electric fields occurring in water near the surface of collapsing gas bubbles because of the flexoelectric effect can provoke dynamic electric breakdown in a micron-size region near the bubble and consider the scenario of the SBSL. The scenario is: (i) at the last stage of incomplete collapse of the bubble the gradient of pressure in water near the bubble surface has such a value and sign that the electric field arising from the flexoelectric effect exceeds the threshold field of the dynamic electrical breakdown of water and is directed to the bubble center; (ii) mobile electrons are generated because of thermal ionization of water molecules near the bubble surface; (iii) these electrons are accelerated in ''cold'' water by the strong electric fields; (iv) these hot electrons transfer noble gas atoms dissolved in water to high-energy excited states and optical transitions between these states produce SBSL UV flashes in the trasparency window of water; (v) the breakdown can be repeated several times and the power and duration of the UV flash are determined by the multiplicity of the breakdowns. The SBSL spectrum is found to resemble a black-body spectrum where temperature is given by the effective temperature of the hot electrons. The pulse energy and some other characteristics of the SBSL are found to be in agreement with the experimental data when realistic estimations are made.Comment: 11 pages (RevTex), 1 figure (.ps

Active membranes:3D printing of elastic fibre patterns on pre-stretched textiles

There has been a steady growth, over several decades, in the deployment of fabrics in architectural applications; both in terms of quantity and variety of application. More recently 3D printing and additive manufacturing have added to the palette of technologies that designers in architecture and related disciplines can call upon. Here we report on research that brings those two technologies together - the development of active membrane elements and structures. We show how these active membranes have been achieved by laminating 3D printed elasto-plastic fibres onto pre-stretched textile membranes. We report on a set of experiments involving one-, two- and multi-directional geometric arrangements that take TPU 95 and Polypropylene filaments and apply them to lycra textile sheets, to form active composite panels. The process involves a parametrised design, actualized through a particular fabrication process. Our findings document the investigation into mapping between the initial two-dimensional geometries and their resulting three-dimensional doubly-curved forms, as well as accomplishments and products of the resulting, partly serendipitous, design process

Self-consistent solution of Kohn-Sham equations for infinitely extended systems with inhomogeneous electron gas

The density functional approach in the Kohn-Sham approximation is widely used to study properties of many-electron systems. Due to the nonlinearity of the Kohn-Sham equations, the general self-consistence searching method involves iterations with alternate solving of the Poisson and Schr\"{o}dinger equations. One of problems of such an approach is that the charge distribution renewed by means of the Schr\"{o}dinger equation solution does not conform to boundary conditions of Poisson equation for Coulomb potential. The resulting instability or even divergence of iterations manifests itself most appreciably in the case of infinitely extended systems. The published attempts to deal with this problem are reduced in fact to abandoning the original iterative method and replacing it with some approximate calculation scheme, which is usually semi-empirical and does not permit to evaluate the extent of deviation from the exact solution. In this work, we realize the iterative scheme of solving the Kohn-Sham equations for extended systems with inhomogeneous electron gas, which is based on eliminating the long-range character of Coulomb interaction as the cause of tight coupling between charge distribution and boundary conditions. The suggested algorithm is employed to calculate energy spectrum, self-consistent potential, and electrostatic capacitance of the semi-infinite degenerate electron gas bounded by infinitely high barrier, as well as the work function and surface energy of simple metals in the jellium model. The difference between self-consistent Hartree solutions and those taking into account the exchange-correlation interaction is analyzed. The case study of the metal-semiconductor tunnel contact shows this method being applied to an infinitely extended system where the steady-state current can flow.Comment: 38 pages, 9 figures, to be published in ZhETF (J. Exp. Theor. Phys.

Electronic and structural properties of vacancies on and below the GaP(110) surface

We have performed total-energy density-functional calculations using first-principles pseudopotentials to determine the atomic and electronic structure of neutral surface and subsurface vacancies at the GaP(110) surface. The cation as well as the anion surface vacancy show a pronounced inward relaxation of the three nearest neighbor atoms towards the vacancy while the surface point-group symmetry is maintained. For both types of vacancies we find a singly occupied level at mid gap. Subsurface vacancies below the second layer display essentially the same properties as bulk defects. Our results for vacancies in the second layer show features not observed for either surface or bulk vacancies: Large relaxations occur and both defects are unstable against the formation of antisite vacancy complexes. Simulating scanning tunneling microscope pictures of the different vacancies we find excellent agreement with experimental data for the surface vacancies and predict the signatures of subsurface vacancies.Comment: 10 pages, 6 figures, Submitted to Phys. Rev. B, Other related publications can be found at http://www.rz-berlin.mpg.de/th/paper.htm

Physics and chemistry of hydrogen in the vacancies of semiconductors

Hydrogen is well known to cause electrical passivation of lattice vacancies in semiconductors. This effect follows from the chemical passivation of the dangling bonds. Recently it was found that H in the carbon vacancy of SiC forms a three-center bond with two silicon neighbors in the vacancy, and gives rise to a new electrically active state. In this paper we examine hydrogen in the anion vacancies of BN, AlN, and GaN. We find that three-center bonding of H is quite common and follows clear trends in terms of the second-neighbor distance in the lattice, the typical (two-center) hydrogen-host-atom bond length, the electronegativity difference between host atoms and hydrogen, as well as the charge state of the vacancy. Three-center bonding limits the number of H atoms a nitrogen vacancy can capture to two, and prevents electric passivation in GaAs as well