Search results for " method"
showing 10 items of 10455 documents
Calculations of Surface Structure for SrTiO3 Perovskite
2001
ABSTRACTWe present and discuss results of the calculations for SrTiO3 (100) surface relaxation with different terminations (SrO and TiO2) using a semi-empirical shell model (SM) as well as abinitio methods based on Hartree-Fock (HF) and Density Functional Theory (DFT) formalisms. Using the SM, the positions of atoms in 16 near-surface layers placed atop a slab of rigid ions are optimized. This permits us determination of surface rumpling and surfaceinduced dipole moments (polarization) for different terminations. We also compare results of the ab initio calculations based on both HF with the DFT-type electroncorrelation corrections, several DFT with different exchange-correlation functional…
Parametric Design of Sailing Hull Shapes
2006
The author presents an original algorithm aimed at automatically generating the hull shape of a sailing yacht starting from an initial set of parameters. The procedure consists of two steps. First one keel line and a Designed Water Line (DWL in the following) are faired according to a set of parameters, say length of water line, canoe body draft, stem angle and some adimensional coefficients. This information is then used to fair the hull surface, which must in turn fulfil more prerequisites (parameters like displaty cement, floatation area and related coefficients). The hull is defined by means of a B-spline surface, the fairing of which is ensured by allowing for all the imposed objective…
Metal clusters on an inert surface: A simple model
1997
The shapes of metal clusters (with 2 to 14 valence electrons) on an inert surface are studied with a simple model based on the ultimate jellium model. It is shown that within certain approximations the surface-cluster interaction can be described with an external potential in the Kohn-Sham method. No restrictions for the cluster geometry are imposed. The results show that depending on the strength of the interaction and on the size of the cluster, the ground state is either planar or three-dimensional, but in many cases both geometries are stable and there is a marked energy barrier between them. The results agree qualitatively with ab initio calculations of Na clusters on a NaCl(100) surfa…
Ab InitioCalculations of the Atomic and Electronic Structure of SrZrO3(111) Surfaces
2012
The paper presents and discusses the results of calculations of surface relaxations and energetics for the polar (111) surface of SrZrO3 using a hybrid B3LYP description of exchange and correlation. On the (111) surface, I consider both Zr- and SrO3-terminations. For both Zr and SrO3-terminated SrZrO3 (111) surfaces upper layer atoms relax inwards. The second layer atoms, with the sole exception of Zr-terminated SrZrO3 (111) surface Sr atom, relax outwards. The calculated surface relaxation energy for Zr-terminated SrZrO3 (111) surface is almost sixteen times larger, than the surface relaxation energy for SrO3-terminated SrZrO3 (111) surface. The surface energy for Zr-terminated SrZrO3 (111…
First-Principles Calculations of SrZrO3 (001) Surfaces
2011
The results of calculations of surface relaxations, rumplings, and charge distribution for the SrZrO3 (001) surface using ab initio code CRYSTAL and a hybrid description of exchange and correlation are presented. Both SrO and ZrO2 terminations of the SrZrO3 (001) surface are considered. On the (001) surfaces all upper and third layer atoms relax inward, while outward relaxations of all atoms in the second layer are found with the sole exception of SrO-terminated SrZrO3 (001) surface second layer O atom. Calculated surface rumpling for the SrO-terminated SrZrO3 (001) surface 6.77% of the lattice constant is by a factor of ten larger than the surface rumpling for the ZrO2-terminated SrZrO3 (0…
Ab initiocalculations of theSrTiO3(110) polar surface
2004
Results of ab initio Hartree-Fock calculations for the SrTiO3 ~110! polar surface are discussed. We have calculated the surface energies, near-surface atomic displacements for four possible terminations ~TiO, Sr, and two kinds of O terminations! as well as Mulliken atomic charges and dipole moments of atoms characterizing their polarization, and the atomic bond populations. We predict a considerable increase of the TiuO chemical bond covalency near the ~110! surface, as compared to both the bulk and the ~100! surface. The O-terminated ~110! surface has surface energy close to that for ~100!, which indicates that both ~110! and ~100! SrTiO3 surfaces can coexist in polycrystals and perovskite…
On the use of the absorbed depth-dose measurements in the beam calibration of a surface electronic high-dose-rate brachytherapy unit, a Monte Carlo-b…
2019
PURPOSE To evaluate the use of the absorbed depth-dose as a surrogate of the half-value layer in the calibration of a high-dose-rate electronic brachytherapy (eBT) equipment. The effect of the manufacturing tolerances and the absorbed depth-dose measurement uncertainties in the calibration process are also addressed. METHODS The eBT system Esteya® (Elekta Brachytherapy, Veenendaal, The Netherlands) has been chosen as a proof-of-concept to illustrate the feasibility of the proposed method, using its 10 mm diameter applicator. Two calibration protocols recommended by the AAPM (TG-61) and the IAEA (TRS-398) for low-energy photon beams were evaluated. The required Monte Carlo (MC) simulations w…
AB INITIO CALCULATIONS OF SrTiO3, BaTiO3, PbTiO3, CaTiO3 AND BaZrO3 (001) AND (011) SURFACES
2009
I present results of calculations of surface relaxations and rumplings for the (001) and (011) surfaces of BaZrO3 and ATiO3 perovskites (A = Sr, Ba, Pb and Ca) using a hybrid B3PW description of exchange and correlation. The (001) surface energies of AO, TiO2 and ZrO2 terminations are found to be comparable with each other for all five materials. The surface energies for BaZrO3, SrTiO3, BaTiO3, PbTiO3 and CaTiO3 (011) surfaces for all terminations are considerably larger than for (001) surfaces. We predict a considerable increase in the Ti-O (Zr-O) chemical bond covalency near the (011) surface as compared both to the bulk and to the (001) surface.
Roughening of the Cu(110) surface
1993
The structure of the Cu(110) surface is studied at high temperatures using a combination of lattice-gas Monte Carlo and molecular dynamics methods with identical many-atom interactions derived from the effective medium theory. The anisotropic six-vertex model is used in the interpretation of the lattice-gas results. We find a clear roughening transition around T_R=1000K and T_R/T_M=0.81. Molecular dynamics reveals the clustering of surface defects as the atomistic mechanism of the transition and allows us to estimate characteristic time scales. For the system of size 50x50, the time scale of the local roughening at 1150 K of an initially smooth surface is of the order of 100 ps.
Experimental research regarding the study of surface quality of aluminum alloys processed through milling
2017
The aim of this paper is to present the necessary steps to conduct a design of experiment with application on the aluminum alloy surface quality obtained by end-milling process. The machined surface quality is influenced by the cutting process parameters, and especially by their variation. The research methods used in this paper are the Taguchi method - to determine the cutting parameters influence, on the surface quality, and the full factorial design of experiment to confirm the results obtained by Taguchi’s method and to determine the percentage of the parameters influence involved in the process.