A method for calculating the parameters of formation of vacancies in crystals formed by spherically symmetrical atoms was developed. Both quantum effects at low temperatures and the possibility of the delocalization of atoms at high temperatures were studied. The parameters of formation of vacancies in carbon subgroup element crystals C-diam, Si, Ge, α-Sn, and Pb were calculated. The inclusion of the delocalization of atoms was shown to increase the enthalpy, entropy, and volume of vacancy formation. At low temperatures, the parameters of vacancy formation were found to depend strongly on the temperature, and the entropy of vacancy formation became negative. At high temperatures, close agreement with experimental data and theoretical estimates reported by other authors was obtained. The temperature dependence of vacancy parameters was studied for diamond heated isobarically from 100 to 4500 K. The applicability scope of the Arrhenius equation with a temperature-independent activation energy is discussed. The validity of the “compensation rule” (correlation between the entropy and enthalpy of vacancy formation) was demonstrated. It was also shown that the volume and entropy of vacancy formation were correlated over the whole temperature range studied.
Calculations are performed, using a basis of two-center functions described previously, for excited states of the following three-and four-electron compounds: H2–, He2+, He2, Li2+2. High efficiency is demonstrated for the frozen ionic core approximation and the nonorthogonal orbital method in such calculations. For four-electron systems the practical feasibility of the frozen hybrid core approximation is demonstrated.Translated from Izvestiya Vysshikh Uchebnykh Zavedenii, Fizika, No. 8, pp. 53–56, August, 1987. 相似文献
The diversity of products in the reaction of diethyl azodicarboxylate (DEAD)/diisopropyl azodicarboxylate (DIAD) and activated
acetylenes with PIII compounds bearing oxygen or nitrogen substituents is discussed. New findings that are useful in understanding the nature
of intermediates involved in the Mitsunobu reaction are highlighted. X-ray structures of two new compounds (2-t-Bu-4-MeC6H3O)P (μ-N-t-Bu)2P+[(NH-t-Bu)N[(CO2]-i-Pr)(HNCO2-i-Pr)]](Cl-)(2-t-Bu-4-MeC6H3OH)(23)and [CH2(6-t-Bu-4-Me-C6H2O)2P(O)C(CO2Me)C-(CO2Me)CClNC(O)Cl] (33) are also reported. The structure of23 is close to one of the intermediates proposed in the Mitsunobu reaction. 相似文献
Lipschitz regularity for solutions to nonsmooth problems in the calculus of variations is considered, where we allow for extended-real-valued Lagrangians. Conditions for regularity are given in terms of subdifferentiability properties of the value function. In particular, it is shown that there exists a Lipschitz minimizer as long as the limiting subgradient of the value function is nonempty at the point in question. The results improve upon previous results in the literature, even in the case of finite Lagrangians. 相似文献
New materials based on low-generation polyphenylene dendrimers with the light emission in the blue spectrum range were synthesized and examined for an efficient organic light emitting diodes (OLED) application. It has been shown that the ratio of p-phenylene groups with high fluorescence parameters to 1,3,5-triphenylbenzene groups with low fluorescent parameters may be the possible reason for the experimental variations of relative quantum yield of photoluminescence in the compounds explored. The quantum yield value is increased with a number of dendrimer generations up to 50–70%. The role of bromine atoms as the luminescence quenchers have been demonstrated, which is important for synthesis route choice. 相似文献
By using a novel free-flying, rotating, optical bench aboard the International Space Station (ISS) as the basis for a measurement of differential acceleration between two gravitating bodies, in principle the Newtonian inverse-square law and the constant of gravitation, G, can be determined at the parts in 106 level. 相似文献
Polarization-independent modulation of light in gyrotropic cubic crystals is investigated in the Bragg and intermediate diffraction regimes. It is found that, for crystals with considerable specific rotation, the photoelastic anisotropy is suppressed by the circular anisotropy and the observed diffraction efficiency depends weakly on the polarization azimuth of the incident light. Good agreement is obtained between modulation parameters calculated theoretically on the basis of the coupled wave theory and experimental results for a bismuth silicate crystal in the intermediate diffraction regime. 相似文献
The finite-difference method is a numerical technique for obtaining approximate solutions to differential equations. The main
objective of the present study is to give a new aspect to the finite-difference method by using a variational derivative.
By applying this formulation, accurate values of the buckling loads of beams and frames with various end supports are obtained.
The performance of this formulation is verified by comparison with numerical examples in the literature
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Published in Prikladnaya Mekhanika, Vol. 41, No. 7, pp. 139–144, July 2005. 相似文献