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21.
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
22.
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
23.
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
24.
氯代5-氟脲嘧啶卟啉的红外光谱特性的研究 总被引:6,自引:0,他引:6
本文对新合成的对位及间位两类氯代苯基 5 氟脲嘧啶卟啉的红外光谱吸收峰进行了归属和总结 ,讨论了其红外吸收频率随取代基位置变化的规律。指出了苯环上的取代基为电负性强的基团时 ,由于场效应的存在 ,使被测化合物的羰基伸缩振动吸收峰的相对强度发生改变。同时 ,表明了嘧啶环上N原子发生了取代 ,形成单、双取代 5 氟脲嘧啶卟啉化合物的红外光谱特性。 相似文献
25.
Feng-Yu Wang 《Stochastic Processes and their Applications》2002,100(1-2):27-39
By using probabilistic approaches, Liouville theorems are proved for a class of Riemannian manifolds with Ricci curvatures bounded below by a negative function. Indeed, for these manifolds we prove that all harmonic functions (maps) with certain growth are constant. In particular, the well-known Liouville theorem due to Cheng for sublinear harmonic functions (maps) is generalized. Moreover, our results imply the Brownian coupling property for a class of negatively curved Riemannian manifolds. This leads to a negative answer to a question of Kendall concerning the Brownian coupling property. 相似文献
26.
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
27.
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
28.
29.
《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
30.
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