The influence of bond valence on bond covalency in RMn2O5 (R=La, Pr, Nd, Sm, Eu)

The relationship between bond valence and bond covalency in RMn2O5 (R = La, Pr, Nd, Sm, Eu) has been investigated by a semiempirical method. This method is the generalization of the dielectric description theory of Phillips, Van Vechten, Levine and Tanaka scheme. The results indicate that larger valences usually result in higher bond covalencies, in good agreement with the point that the excess charge in the bonding region is the origin of formation of bond covalency. Other factors, such as oxidation state of elements, only make a small contribution to bond covalency.

Bond covalencies in R2BaCuO5 (R = Sm, Gd, Dy, Ho, Y, Er, Tm, Yb, Lu)

Bond covalencies in R2BaCuO5 (R = Sm, Gd, Dy, Ho, Y, Er, Tm, Yb, Lu) were calculated by means of a semiempirical method. This method is the generalization of the dielectric description theory of Phillips-Van Vechten-Levine-Tanaka scheme. The present paper presents the formula concerning the decomposing of complex crystals which are usually anisotropic systems into the sum of binary crystals which are isotropic systems. It can be seen that although the bond covalency is related to many physical quantities, it is mainly influenced by bond valence or bond charge, and a higher bond valence will produce higher bond covalency.

Semiempirical method for the evaluation of bond covalency in complex crystals

We report a semiempirical method for the evaluation of bond covalency in complex crystals. This method is the extension of the dielectric description theory delivered by Phillips, Van Vechten, Levine, and Tanaka (PVLT) which is mainly suitable for binary crystals. Our method offers the advantage of applicability to a broad class of complex materials. The simplicity of the approach allows a broader class of researchers to access the method easily and to calculate not only the bond covalency but also other useful. properties such as bulk modulus. For a series study, a useful trend can be illustrated and often the prediction of the properties of the-missing one(s) among the series can be possible. Finally, examples are given to show how the method is applied and the procedure is transferable to other complex crystals.

Calculation of chemical bond parameters in La1-xCaxCrO3 (0.0 <= x <= 0.3)

The chemical bond parameters, that is, bond covalency, bond susceptibility, and macroscopic linear susceptibility of La1-xCaxCrO3 (x = 0.0, 0.1, 0.2, 0.3) has been calculated using a semiempirical method. This method is the generalization of the dielectric description theory proposed by Phillips, Van Vechten, Levine, and Tanaka (PVLT). In the calculation of bond valence, two schemes were adopted. One is the bond valence sums (BVS) scheme, and the other is the equal-valence scheme. Both schemes suggest that for the title compounds bond covalency and bond susceptibility are mainly influenced by bond valence and are insensitive to the Ca doping level or structural change. Larger bond valences usually result in higher bond covalency and bond susceptibility. The macroscopic linear susceptibility increases (only slightly for BVS scheme) with the increasing Ca doping level. (C) 1999 John Wiley & Sons, Inc.

Influence of bond valence on bond covalency in calcium doped lanthanum chromite

The influence of bond valence on bond covalency in La1-xCaxCrO3(x =0.0, 0.1, 0.2, 0.3) has been studied by using semiempirical method. This method is the extension of the dielectric description theory proposed by Phillips, Van Vechten, levine and Tanaka (PVLT). In the calculation of bond valence, two schemes were adopted. The first is the equal-valence scheme, and the second is Bond Valence Sums (BVS) scheme. Both schemes suggest that for the title compound bond covalency be mainly influenced by bond valence, and insensitive to the Ca doping level. Generally speaking, larger bond valences usually result in higher bond covalencies.

Semiempirical study on the valences of Cu and bond covalency in Y1-xCaxBa2Cu3O6+y

The valences of Cu and bond covalencies in Y1-xCaxBa2Cu3O6+y, have been investigated using complex chemical bond theory, This theory is the generalization of Phillips, Van Vechten, Levine, and Tanaka's scheme. The results indicate that the valences of Cu(1) and Cu(2) in our calculation agree well with those obtained by the bond valence sum method. The valences of Cu(1) and Cu(2) in our calculation also suggest that the holes introduced by Ca substitution only reside in CuO2 planes and there is a competing mechanism for the hole density in CuO2 planes between,Ca doping and oxygen depletion. These conclusions are in satisfactory agreement with experiments. The calculated ordering of covalencies is Cu(1)-O(4)>Cu(1)-O(1)>Cu(2)-O(2,3)>Cu(2)-O(1)>Ca-O>Y-O similar to Ba-O, regardless of the Ca doping level and oxygen content. [S0163-1829(98)03325-6].

Bond-charge calculation of electro-optic coefficients of diatomic crystals

A theoretical method has been set up to calculate the electrooptic tensor coefficients r(ijk), based on the Phillips-Van Vechten (PV) dielectric theory and the Levine bond charge model, Starting from the crystal structure data and only introducing the experimentally determined optical permittivity and dielectric constant, the electro-optic tensor coefficients r(ijk) can be quantitatively predicted, The theoretical calculations are in good agreement with experiment in the case of zinc blende and wurtzite crystals, For zinc blende crystals, the effects of covalent radii on the linear electro-optic coefficients are discussed. (C) 1997 Academic Press.

CHEMICAL-BONDS AND DIELECTRIC-CONSTANTS OF REM (RE=RARE EARTH, M=N, P, AS, SB) CRYSTALS

By using Pillips and van Vechten theory, the chemical bond parameters and dielectric constants of REM (RE=rare earth, M=N, P, As, Sb) crystals were calculated. The values calculated of dielectric constants agree with the experimental values.

Pull-in Instability Study of Carbon Nanotube Tweezers Under the Influence of Van der Waals Forces

The pull-in instability of two nanotubes under van der Waals force is studied. The cantilever beam with large deformation model is used. The influence of nanotube parameters such as the interior radius, the gap distance between the two nanotubes, etc, on the pull-in instability is studied. The critical nanotube length is determined for each specific set of nanotube parameters. The Galerkin method is applied to discretize the governing equations, and it shows good convergence.

Morphological Stability of Epitaxial Thin Elastic Films by Van Der Waals Force

The morphological stability of epitaxial thin elastic films on a substrate by van der Waals force is discussed. It is found that only van der Waals force with negative Hamaker constant (A < 0) tends to stabilize the film, and the lower bound for the Hamaker constant is also obtained for the stability of thin film. The critical value of the undulation wavelength is found to be a function of both film thickness and external stress. The charateristic time-scale for surface mass diffusion scales to the fourth power to the wavelength of the perturbation.

Combined effect of surface tension, gravity and van der Waals force induced by a non-contact probe tip on the shape of liquid surface

Aiming at understanding how a liquid film on a substrate affects the atomic force microscopic image in experiments, we present an analytical representation of the shape of liquid surface under van der Waals interaction induced by a non-contact probe tip. The analytical expression shows good consistence with the corresponding numerical results. According to the expression, we find that the vertical scale of the liquid dome is mainly governed by a combination of van der Waals force, surface tension and probe tip radius, and is weekly related to gravity. However, its horizontal extension is determined by the capillary length.

Influence of van der Waals and Casimir Forces on Electrostatic Torsional Actuators

The influence of van der Waals (vdW) and Casimir forces on the stability of the electrostatic torsional nanoelectromechanical systems (NEMS) actuators is analyzed in the paper. With the consideration of vdW and Casimir effects, the dependence of the critical tilting angle and pull-in voltage on the sizes of structure is investigated. And the influence of vdW torque is compared with that of Casimir torque. The modified coefficients of vdW and Casimir torques on the pull-in voltage are, respectively, calculated. When the gap is sufficiently small, pull-in can still take place with arbitrary small angle perturbation because of the action of vdW and Casimir torques even if there is not electrostatic torque. And the critical pull-in gaps for two cases are, respectively, derived.

Dynamic Stability of Electrostatic Torsional Actuators with van Der Waals Effect

electrostatic torsional nano-electro-mechanical systems (NEMS) actuators is analyzed in the paper. The dependence of the critical tilting angle and voltage is investigated on the sizes of structure with the consideration of vdW effects. The pull-in phenomenon without the electrostatic torque is studied, and a critical pull-in gap is derived. A dimensionless equation of motion is presented, and the qualitative analysis of it shows that the equilibrium points of the corresponding autonomous system include center points, stable focus points, and unstable saddle points. The Hopf bifurcation points and fork bifurcation points also exist in the system. The phase portraits connecting these equilibrium points exhibit periodic orbits, heteroclinic orbits, as well as homoclinic orbits.

A family of interesting exact solutions of the sine-Gordon equation

By using AKNS [Phys. Rev. Lett. 31 (1973) 125] system and introducing the wave function, a family of interesting exact solutions of the sine-Gordon equation are constructed. These solutions seem to be some soliton, kink, and anti-kink ones respectively for the different choice of the spectrum, whereas due to the interaction between two traveling-waves they have some properties different from usual soliton, kink, and anti-kink solutions.

A scheme for multiple sequences alignment optimization-an improvement based on family representative mechanics features

As a basic tool of modern biology, sequence alignment can provide us useful information in fold, function, and active site of protein. For many cases, the increased quality of sequence alignment means a better performance. The motivation of present work is to increase ability of the existing scoring scheme/algorithm by considering residue–residue correlations better. Based on a coarse-grained approach, the hydrophobic force between each pair of residues is written out from protein sequence. It results in the construction of an intramolecular hydrophobic force network that describes the whole residue–residue interactions of each protein molecule, and characterizes protein's biological properties in the hydrophobic aspect. A former work has suggested that such network can characterize the top weighted feature regarding hydrophobicity. Moreover, for each homologous protein of a family, the corresponding network shares some common and representative family characters that eventually govern the conservation of biological properties during protein evolution. In present work, we score such family representative characters of a protein by the deviation of its intramolecular hydrophobic force network from that of background. Such score can assist the existing scoring schemes/algorithms, and boost up the ability of multiple sequences alignment, e.g. achieving a prominent increase (50%) in searching the structurally alike residue segments at a low identity level. As the theoretical basis is different, the present scheme can assist most existing algorithms, and improve their efficiency remarkably.