Search results for "shell"
showing 10 items of 748 documents
Atomistic Simulations of the LaMnO3 (110) Polar Surface.
2003
The results of atomic structure calculations, with a focus on the surface relaxation and polarization, are presented for the LaMnO3 (110) O-terminated polar surface. We compare results of the classical shell model calculations for four possible terminations, including (1 × 2) (110) surface reconstruction, and demonstrate that the latter has the lowest surface energy. The surface energy is saturated only when six to eight near-surface atomic planes are relaxed which is accompanied by the considerable dipole moments perpendicular to the surface. Results are compared with those for iso-structural BaTiO3 (110) surfaces.
ATOMISTIC CALCULATIONS OF (110) SURFACE RELAXATION FOR PEROVSKITE TITANATES
1999
Using a shell model, for the first time the (110) surface relaxations are calculated for SrTiO 3 and BaTiO 3 perovskites. The positions of atoms in 16 near-surface layers placed atop a slab of rigid ions are calculated. Strong surface rumpling and surface-induced dipole moments perpendicular to the surface are predicted for both the O-terminated and Ti-terminated surfaces.
Structural properties of core and surface of silica nanoparticles investigated by Raman spectroscopy
2013
We studied the experimental Raman spectra of various commercial silica nanoparticles of average diameter from 7 to 40 nm and specific surface from 50 to 380 m2/g. We found that the peculiarities of the particles Raman spectra systematically depend on their specific surface. In detail, the peak position of the R band at about 440 cm−1 shifts towards high wavenumbers following an almost linear dependence on the specific surface. Similarly, the amplitudes of the D1 and D2 bands, at about 495 and 605 cm−1, respectively, increase linearly with the same quantity. Our results are interpreted in the frame of the shell model for the nanoparticles clarifying that the network of the core of the nanopa…
Semiflexible Polymers in Spherical Confinement: Bipolar Orientational Order Versus Tennis Ball States
2017
Densely packed semiflexible polymers with contour length L confined in spheres with radius R of the same order as L cannot exhibit uniform nematic order. Depending on the chain stiffness (which we vary over a wide range), highly distorted structures form with topological defects on the sphere surface. These structures are completely different from previously observed ones of very long chains winding around the inner surface of spheres and from nematic droplets. At high densities, a thin shell of polymers close to the sphere surface exhibits a tennis ball texture due to the confinement-induced gradual bending of polymer bonds. In contrast, when the contour length of the chains is significant…
Surface Relaxation in Ferroelectric Perovskites: An Atomistic Study
1996
ABSTRACTThe effect of the [001] surface relaxation on the polarization of the paraelectric BaTiO3 is simulated in the framework of the shell model. Our atomistic simulations show a large polarization of ions in the first several layers nearby the surface and confirm the possibility of co-existence of Ti-and Ba-terminated [001] BaTiO3 surfaces which have very close surface energies.
Calculations of atomic and electronic structure for (100) surfaces of SrTiO3 perovskite
2002
AbstractWe present and discuss main results of the calculations for the surface relaxation and rumpling of SrTiO3 surfaces with TiO2 and SrO terminations using a wide variety of methods of modern computational physics and chemistry, including the shell model (SM) and ab initio methods based on Hartree-Fock (HF) and Density Functional Theory (DFT). The HF and DFT formalisms with different exchange-correlation functionals are implemented into Crystal-98 computer code using a Gaussian-type basis set. We demonstrate that a hybrid B3PW formalism gives the best results for the bulk SrTiO3 properties. Results are compared with previous ab initio plane-wave LDA calculations and LEED experiments. Ou…
MetaEdit— A flexible graphical environment for methodology modelling
1991
Existing CASE tools are often rigid and do not support the users' native methodologies. To alleviate this, more flexible and customisable tools called CASE shells are emerging. However, the customisation of those tools is still cumbersome and error-prone, and demands several configuration files that follow a rigid syntax of some metamodelling language(s). In order to make the customisation easier, we propose a graphical metamodelling editor, MetaEdit, with which the conceptual structures of the user methodology can be modelled easily using an easy-to-grasp graphical notation. With MetaEdit, methodology models can be constructed with less effort and the configuration files for the CASE shell…
Strength prediction of a triaxially braided composite
2011
The architecture of textile reinforcement affects the deformation and failure behavior of the textile reinforced composites. This paper presents an approximate method that incorporates the in-plane periodic meso structure of the textile composite in finite element models. In this approach, the representative unit cell (RUC) of a textile composite is divided into sub-cells. Instead of obtaining a homogeneous equivalent, these sub-cells are idealized and represented with laminates of different layups using shell elements. In this way, an RUC can be constructed with a small number of elements. This method holds the promise of creating a textile composite FE model with an improved accuracy with…
The Nuclear Mean Field and Many-Nucleon Configurations
2007
After the two preceding chapters, throughout impregnated with messy-looking, though necessary mathematics, we are finally entering the realm of basic concepts of nuclear structure physics. While the preceding chapters may have been a shock to the reader not familiar with the fine details of angular momentum coupling, the present chapter should offer a soothing soft landing to the basic philosophy behind the nuclear shell model, namely the nuclear mean field.
Solid state 13C-NMR methodology for the cellulose composition studies of the shells of Prunus dulcis and their derived cellulosic materials.
2020
Lignocellulosic fibers and microcellulose have been obtained by simple alkaline treatment from softwood al- mond shells. In particular, the Prunus dulcis Miller (D.A.) Webb. was considered as a agro industrial waste largely available in southern Italy. The materials before and after purification have been characterized by 13C CPMAS NMR spectroscopy methodology. A proper data analysis provided the relative composition of lignin and holo- cellulose at each purification step and the results were compared with thermogravimetric analysis and FT-IR. To value the possibility of using this material in a circular economy framework, the fibrous cellulosic material was used to manufacture a handmade c…