We employ a first-principles plane wave method with the
relativistic analytic pseudopotential of Hartwigsen, Goedecker and Hutter
(HGH) scheme in the frame of DFT to calculate
the equilibrium lattice parameters and the thermodynamic properties of
AlB2 compound with hcp structure. The obtained lattice parameters are in
good agreement with the available experimental data and those calculated by
others. Through the quasi-harmonic Debye model, obtained successfully are
the dependences of the
normalized lattice parameters a/a0 and c/c0 on pressure P, the normalized
primitive cell volume V/V0 on pressure P, the variation of the thermal
expansion α with pressure P and temperature T, as well as the Debye
temperature \ThetaD and the heat capacity CV on pressure P and
temperature T. 相似文献
Nuclear Magnetic Resonance (NMR) was used to investigate the extrusion behaviour of PTFE pastes in a ram extruder. By means
of 1H-NMR imaging (MRI) it is possible to determine the local proton density and therefore, the local fluid concentration. The
19F-MRI provides the local solid concentration. Thus the local saturation and the local porosity can be calculated with the
information of the local fluid and solid concentration. Furthermore displacement profiles can be derived from NMR images by
means of correlation techniques without any preparation or marking of the pastes.
Received: 8 May 2000 Accepted: 1 May 2001 相似文献
This paper undertakes a systematic treatment of the low regularity local wellposedness and ill-posedness theory in Hs andHs for semilinear wave equations with polynomial nonlinearity in u and (e)u. This ill-posed result concerns the focusing type equations with nonlinearity on u and (e)tu. 相似文献
The problem of finding the Euclidean distance between two convex polyhedra can be reduced to the combinatorial optimization problem of finding the minimum distance between their faces. This paper presents a global optimality criterion for this problem. An algorithm (QLDPA) for the fast computation of the distance between convex and bounded polyhedra is proposed as an application of it. Computer experiments show its fast performance, especially when the total number of vertices is large. 相似文献
The local and the terminal velocities, the size and the degree of bubbles’ shape deformations were determined as a function of distance from the position of the bubble formation (capillary orifice) in solutions of n-octyltrimethylammonium bromide, n-octyldimethylphosphine oxide, n-octyl-β-D-glucopyranoside and n-octanoic acid.
These surface-active compounds have different polar groups but an identical hydrocarbon chain (C8) in the molecule. The motion of the bubbles was monitored and recorded using a stroboscopic illumination, a CCD camera, and a JVC professional video. The recorded bubble images were analyzed by the image analysis software. The bubbles accelerated rapidly and their shape was deformed immediately after detachment from the capillary. The extent of the bubbles’ shape deformation (ratio of horizontal and vertical diameters) was 1.5 in distilled water and dropped rapidly down to a level of ca. 1.05–1.03 with increasing surfactant concentration. After the acceleration period the bubbles either attained a constant value of the terminal velocity (distilled water and high concentrations of the solutions), or a maximum in the velocity profiles was observed (low concentrations). The values of the terminal velocity diminished drastically with increasing concentration, from the value of 35 cm/s in water down to about 15 cm/s, while the bubble diameter decreased by ca. 10% only. The surfactant adsorption at the surface of the bubbles was evaluated and the minimum adsorption coverages required to immobilize the bubbles’ surface were determined. It was found that this minimum adsorption coverage was ca. 4% for n-octyldimethylphosphine oxide, n-octyl-β-D-glucopyranoside, n-octanoic acid and 25% for n-octyltrimethylammonium bromide. The difference in the adsorption coverage together with the surfactants’ surface activities indicate that it is mainly the adsorption kinetics of the surfactants that governs the fluidity of interfaces of the rising bubbles. 相似文献
We deal with MAXH0-FREE PARTIAL SUBGRAPH. We mainly prove that 3-locally optimum solutions achieve approximation ratio (δ0+1)/(B+2+ν0), where B=maxv∈VdG(v), δ0=minv∈V(H0)dH0(v) and ν0=(|V(H0)|+1)/δ0. Next, we show that this ratio rises up to 3/(B+1) when H0=K3. Finally, we provide hardness results for MAXK3-FREE PARTIAL SUBGRAPH. 相似文献
The authors study the bifurcation problems of rough heteroclinic loop connecting three saddle points for the case β1 > 1, β2 > 1, β3 < 1 and β1β2β3 < 1. The existence, number, coexistence and incoexistence of 2-point-loop, 1-homoclinic orbit and 1-periodic orbit are studied. Meanwhile, the bifurcation surfaces and existence regions are given. 相似文献
A generalization of strong regularity around a vertex subset C of a graph Γ, which makes sense even if Γis non-regular, is studied. Such a structure appears, together with a kind of distance-regularity around C , when an spectral bound concerning the so-called predistance polynomial of C is attained. As a main consequence of these results, it is shown that a regular (connected) graph Γwith d + 1 distinct eigenvalues is distance-regular, and its distance- d graph Γ d is strongly regular with parameters a = c , if and only if the number of vertices at distance d from each vertex satisfies an expression which depends only on the order of Γand the different eigenvalues of Γ. 相似文献