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11.
12.
M. Iuga G. Steinle-Neumann J. Meinhardt 《The European Physical Journal B - Condensed Matter and Complex Systems》2007,58(2):127-133
Athermal elasticity for some ceramic materials (α-Al2O3,
SiC (α and β phases), TiO2 (rutile and anatase),
hexagonal AlN and TiB2, cubic BN and CaF2, and monoclinic
ZrO2) have been investigated via density functional theory.
Energy-volume equation-of-state computations to obtain the zero pressure
equilibrium volume and bulk modulus as well as computations of the full
elastic constant tensor of these ceramics at the experimental zero pressure
volume have been performed. The present results for the single crystal
elasticity are in good agreement with experiments both for the aggregate
properties (bulk and shear modulus) and the elastic anisotropy. In contrast,
a considerable discrepancy for the zero pressure bulk modulus of some
ceramics evaluated from the energy-volume fit to the computational zero
pressure volume has been observed. 相似文献
13.
Let E\subset \Bbb R
s
be compact and let d
n
E
denote the dimension of the space of polynomials of degree at most n in s variables restricted to E . We introduce the notion of an asymptotic interpolation measure (AIM). Such a measure, if it exists , describes the asymptotic behavior of any scheme τ
n
={ \bf x
k,n
}
k=1
dnE
, n=1,2,\ldots , of nodes for multivariate polynomial interpolation for which the norms of the corresponding interpolation operators do
not grow geometrically large with n . We demonstrate the existence of AIMs for the finite union of compact subsets of certain algebraic curves in R
2
. It turns out that the theory of logarithmic potentials with external fields plays a useful role in the investigation. Furthermore,
for the sets mentioned above, we give a computationally simple construction for ``good' interpolation schemes.
November 9, 2000. Date revised: August 4, 2001. Date accepted: September 14, 2001. 相似文献
14.
Summary If hydrogen is diffused electrolytically in a metal, it subsequently escapes out if the metal is left to itself. However this
hydrogen-treated metal does not totally regain the original magnitudes of its various physical properties,e. g., thermo e.m.f., electrical resistivity, elastic modulii etc. This effect has also been observed in the second-order elastic
effect (the Poynting effect) in nickel and two varieties of steel. Measurements were carried out first before hydrogen diffusion.
The samples were electrolytically diffused with hydrogen and the left to themselves for a few days and the measurements were
repeated. The changed values of the coefficient of Poynting effect are discussed in terms of the dislocations created by in-and
out-going hydrogen.
Now retired 相似文献
15.
The purpose of this paper is two-fold. First, we introduce a new asymptotic expansion in the exponent for the compound binomial
approximation of the generalized Poisson binomial distribution. The dependence of its accuracy on the symmetry and shifting
of distributions is investigated. Second, for compound binomial and compound Poisson distributions, we present new smoothness
estimates, some of which contain explicit constants. Finally, the ideas used in this paper enable us to prove new precise
bounds in the compound Poisson approximation.
Published in Lietuvos Matematikos Rinkinys, Vol. 46, No. 1, pp. 67–110, January–March, 2006. 相似文献
16.
Alberto Gambi 《Journal of Molecular Spectroscopy》2002,216(2):508-514
The anharmonic force field of difluoromethanimine, F2C NH, has been reinvestigated theoretically using a coupled-cluster singles and doubles approach, augmented for structural optimization and harmonic force field by a contribution of connected triple excitations, CCSD(T). The cubic and quartic force constants have been obtained by numerical derivatives computed from analytical quadratic force constants calculated by second-order Møller-Plesset perturbation theory, MP2. The quadratic force constants and the equilibrium structure of F2C NH have then been scaled by a global least-squares fitting procedure to the spectroscopic data and parameters experimentally determined for this molecule. This force field, obtained in the internal coordinates space and therefore valid for all isotopomers of difluoromethanimine, yields a complete set of spectroscopic molecular constants providing a critical assessment of the experimental rotational and centrifugal distortion constants, fundamentals, overtones, and combination bands determined so far for F2C NH. In addition, the final force field can be used to make predictions of all important vibrational and rotational parameters which should be accurate and useful for new spectroscopic investigations. 相似文献
17.
《Magnetic resonance in chemistry : MRC》2003,41(8):626-628
15N isotopic enrichment was necessary for the unequivocal assignment of the 1H NMR lines to the protons in the NH–OH fragment of benzohydroxamic acid, BHXA, C6H5CONHOH, in dry dimethyl sulfoxide solutions. The assignment [δ(NH) = 11.21, δ(OH) = 9.01, 1J(15N,1H) = 102.2 Hz, 2J(15N,1H) <1.5 Hz], which is opposite to that used by other authors, confirms the assignment extended to BHXA by Brown and co‐workers from the spectra of acetohydroxamic acid. The enrichment allowed also assignment of the 29Si lines in the spectra of disilylated benzohydroxamic acid, (Z)‐tert‐butyldimethylsilyl N‐tert‐butyldimethylsilyloxybenzoimidate (2) and (Z)‐tert‐butyldiphenylsilyl N‐tert‐butyldiphenylsilyloxybenzoimidate (3), and confirmed structure of the monosilylated products, N‐tert‐butyldiphenylsilyloxybenzamide (4) and N‐tert‐butyldiphenylsilyloxy benzoimidic acid (5). Copyright © 2003 John Wiley & Sons, Ltd. 相似文献
18.
关于一个数论函数的导数及应用 总被引:1,自引:0,他引:1
Kanemitsu教授给出了欧拉求和函数的推广公式Lu(x,a)=0n相似文献
19.
Yoshiyuki Hino 《Journal of Mathematical Analysis and Applications》2003,286(2):741-752
For abstract linear functional differential equations with an almost automorphic forcing term, we establish a result on the existence of almost automorphic solutions, which extends the classical theorem due to Massera on the existence of periodic solutions for linear periodic ordinary differential equations. 相似文献
20.
The mean spherical model with an arbitrary interaction potential, the Fourier transform of which has a long-wavelength exponent , 0<2, is considered under periodic boundary conditions and fully finite geometry ind dimensions, when <d<2. A new form of the finite-size scaling equation for the spherical field in the critical region is derived, which relates the temperature shift to Madelung-type lattice constants. The method of derivation makes use of the Poisson summation formula and a Laplace transformation of the momentumspace correlation function.On leave of absence from Institute of Mechanics and Biomechanics, Bulgarian Academy of Sciences, 1113 Sofia, Bulgaria. 相似文献