This PDF file contains the front matter associated with SPIE Proceedings Volume 6597, including the Title Page, Copyright information, Table of Contents, Introduction, and the Conference Committee listing.

The history of computer application in physics for solving nonlinear problems is considered. Examples from different branches of condensed matter physics (nonlinear vibrations of anharmonic chains of atoms, dynamics of radiation damage of crystals, deformation and fracture of crystals) are given. A new line of investigation and the results obtained in the field of computer simulation of physical processes realized in the department of metal physics and computer technologies in materials science are considered. This line incorporates both a study of self-organization and properties of new materials (fullerenes, carbon nanotubes) and biological objects by molecular dynamics technique as well as the development of new computer simulation methods.

A path integral representation of the evolution operator for the four-dimensional Dirac equation is proposed. A quadratic form of the canonical momenta regularizes the original representation of the path integral in the electron phase space. This regularization allows one to obtain a representation of the path integral over trajectories in the configuration space. This form of the path integral is useful for the formulation of perturbation theory in an external electromagnetic field.

Quantum dynamics of wave packet in one-dimensional system with distributed potential and dissipation is investigated in context of Schrodinger-Langevin-Kostin equation. Quadratic potential and double well potential bounded by external impenetrable walls are represented as examples. Numerical simulations are carried out for initial Gaussian packet at different values of dissipation parameters. For the quantum oscillator with dissipation the asymptotic dynamical limit in time is established. The mean values of coordinate and velocity tend to zero but uncertainty relation tends to minimal value 0.5 (in atomic units). Oscillations and resonances at external time-dependent action were studied. Dynamical properties of system with double well potential are investigated at different frequencies of external action. Fourier spectra of mean coordinate are characterized by sharply expressed singular components.

Quantum wave dynamics in systems with potential wells, bathers and outer impenetrable walls has been studied using solutions of time-dependent Schrodinger equation. Numerical integration of Schrodinger equation, calculation of dynamical variables and its average values, Fourier-spectra were carried out for different initial conditions and different relations between wave packet energy and bather height. In non-symmetric wells the oscillations of wave packets are accompanied by multistep discrete tunneling of probability fluid from well through barrier. In double well potential (symmetric wells) the temporal scales of oscillations and tunneling were investigated in details. Influence of additional time-dependent potential on quantum wave packet dynamics in above listed systems is also discussed.

We estimate the energy losses in the case of deep-inelastic scattering on nuclear targets in terms of the effective change of the virtual photon energy. Our phenomenological results are in reasonable agreement with theoretical calculations.

The electronic, magnetic and magneto-optical properties of Co overlayers on Pd (1 1 1) substrate have been investigated by ab initio band structure calculations within the spin-polarized relativistic linear muffin-thin orbitals (LMTO) method and supercell approach. The role of the Co-Pd interface structure, the number of the Co atomic layers ( n_Co ), as well as the spin-orbit interaction and induced Pd spin polarization, in formation of magneto-optical response of the structures for [ n_CoCo/Pd (1 1 1)] system is shown. The sign reversal of the polar Kerr rotation obtained theoretically with decreasing thickness of Co overlayers agrees well with experiment. We will demonstrate the effectiveness of the extended numeric modeling of magneto-optical properties from first principles.

In this contribution we submit a theory of vibrations of a bent tetra-atomic molecule A B B A in cis-conformation. For this molecule we have calculated frequencies of five types of vibrations. Among them two vibrations are normal.

Quantum hydrodynamics equations describing the dynamics of quantum fluid are a subject of this report (QFD).These equations can be used to decide the wide class of problem. But there are the calculated difficulties for the equations, which take place for nonlinear hyperbolic systems. In this connection, It is necessary to impose the additional restrictions which assure the existence and unique of solutions. As test sample, we use the free wave packet and study its behavior at the different initial and boundary conditions. The calculations of wave packet propagation cause in numerical algorithm the division. In numerical algorithm at the calculations of wave packet propagation, there arises the problem of division by zero. To overcome this problem we have to sew together discrete numerical and analytical continuous solutions on the boundary. We demonstrate here for the free wave packet that the numerical solution corresponds to the analytical solution.

The communication is devoted to the problem of thermo-elastic effect in solids. This effect is connected with a small decreasing (or increasing) of temperature in a mechanically loaded solid. Recently it was shown, that this effect has cornpletely anharmonic nature. In our work the explanation of thermo-elastic effect was obtained in the consideration of the energy balance in the dynamics of an adiabatically loaded anharrnonic oscillator. In this communication a generating function method is proposed for the energy balance calculation. As a result we calculated mean values of kinetic and potential energy.

In this contribution ancient Greek myths describing world's creation are analyzed as if they were a scientific paper. The 'paper' divided into the following parts: initial and boundary conditions, self-organization of chaos, world lines of self-organization, conclusion. It is shown that the self-organization of chaos consists of several stages during which two motive forces (attractive and repulsive) are generated, and totally disordered chaos transforms into partially ordered. It is found that there are five world lines of self-organization: water, light, cosmos-weather, water-fire, and State evolution.

In this contribution, we report on a study of fracture under torsion of single wall achiral carbon nanotubes. We have used a 'bond-charge' molecular dynamics model taking into account both the electronic and atomic degrees of freedom. We observed structure changes of single wall carbon nanotubes under torsion and calculated also stress-strain diagrams in the temperature range of 100 to 1200 K.

Clusters of self-interstitial atoms (SIAs) are commonly observed in microstructure of irradiated metals. These clusters can be formed directly in high-energy displacement cascades or as a result of interaction between individual SIAs. The majority of these clusters has features of glissile dislocation loops and perform fast thermally-activated one-dimensional glide. In this paper we present results of systematic molecular dynamics study of reactions where glissile clusters are involved. On the example of bcc iron we demonstrate that the reactions can result in a number of specific microstructural objects with different properties which may affect the microstructure evolution of irradiated metals. Particularly the reactions between the most common glissile clusters of (111) crowdions can result in coarsening, formation of immobile complexes and change of the crowdion orientation to (100) -type direction. However, particular mechanism responsible for that was found to be different from the one reported in the similar computer simulation studies. Properties of the products of mutual reactions between clusters are quite different which can influence the total microstructure evolution under irradiation. The results are obtained with the most promising interatomic potential for iron.

The work presents the study and crystallogeometrical analysis ofthe geometry of micro- and macrocracks in Ti₃A1 single crystal with an orientation where the basal slip is operative. The structure of the core of a 1/6 <1120 > superpartial dislocation in the basal and prism planes is studied by computer simulation. A model for shear microcrack nucleation with screw a- superdislocatios interacting in the slip band of basal planes was suggested. The macrocracks path behaviour in Ti₃A1 single crystal is discussed on the basis of the model proposed.

The decohesion energy and the energy of unstable stacking faults for all cracking planes and dislocation slip systems observed experimentally are calculated using the molecular dynamics method with N-body interatomic potentials. A dimensionless parameter characterizing the brittle behavior of the material is calculated for basis, prism, and pyramid planes in terms of the model elaborated by Kelly et.al. and extended by Rice and Thompson. Cleavage in Ti₃A1 is due to low decohesion energy values, which facilitates cracking, and high energies of unstable stacking faults, which prevents the formation of a plastic zone and stress relaxation at its top.

Size effect in Fe - Ni alloy nanoclusters has been studied by the molecular-dynamics method using N -body interatomic interaction potentials. It has been found that in Fe-Ni clusters with sizes d<1.5 nm, the α→γ transformation does not occur. During heating the initial bcc configuration turns into an icosahedral through polytetrahedral or amorphous- like configuration.

The model for austenite growth during α→γ transformation in steels is developed in order to provide modeling of the transformation kinetics with regard to the steel microstructure parameters and the processing condition. Two cases of austenite growth are considered, which can take place during intercritical annealing of low carbon steels. In the simplest case the one-dimension austenite growth is considered to start from the boundary between cementite and ferrite phases and to proceed into ferrite. Herewith, the rate-controlling stage of the growth process is the carbon diffusion from the cementite/austenite boundary to the austenite/ferrite boundary. In the second case the austenite growth is considered to start from the boundary between ferrite grain and pearlite region, and then proceeds into pearlite. Herewith, the carbon diffusion in austenite in immediate proximity to the transformation front controls the growth rate. Agreement of the models suggested with the experimental data is demonstrated.

The functional properties of crystals have been described by the thermodynamics potential of a crystal. This potential usually is presented as matrix, the elements of which represent physical properties of crystals. Using the partial derivatives we can obtain some physical properties of crystals. In the experimental part of article the results of study of some functional properties of a ferroelastic monocrystal of molybdate (III) gadolinium (VI) are presented.

One of the main problems that should be solved to design prospective materials as fluorophosphates glasses for optical fiber amplifiers is spatial distribution of rare-earth ions in glass matrix. Doped fluorophosphate glasses 5 Ba(P0₃)₂ 95 MgCaSrBaA1₂F₁₄ compositions are studied by means of γ-induced ESR and optical absorption spectra. Analysis of radiation center behavior in these glasses makes it possible to elucidate local environment composition of small concentration of RE-ions.

It's well known, that some heat treatments improve significantly the light yield of Gd₂O₂S:Tb, Y₂0₂S:Tb phosphors, but processes ofthe energy transfer at excitations need further investigations. We present the new results ofthe synthesis and heat treatments optimization of oxysulfide phosphors. The heat treatments curried out at different ambient atmospheres in temperature range 200-1000°C. To measure kinetic properties of defects formations/annealing at heat treatments we measured the dependencies ofrelative defect concentrations on the duration of isothermal annealing. The investigation of bulk and surface defects in phosphors before and after heat treatments carried out at different excitation with different methods: spectra measurements with direct Tb³⁺ center excitation (4.9 eV UV excitation), spectra measurements with above gap excitation (X-ray; 1 kV and 10 kV electrons, 8.4 eV VUV excitation), thermo-stimulated luminescence measurements. The results of investigations allow us to increase the light yield of phosphors (20% increase in comparison with commercial samples).

A novel approach to statistical analysis of flow cytometry fluorescence data have been developed and applied for population analysis of blood neutrophils stained with hydroethidine during respiratory burst reaction. The staining based on intracellular oxidation hydroethidine to ethidium bromide, which intercalate into cell DNA. Fluorescence of the resultant product serves as a measure of the neutrophil ability to generate superoxide radicals after induction respiratory burst reaction by phorbol myristate acetate (PMA). It was demonstrated that polymorphonuclear leukocytes of persons with inflammatory diseases showed a considerably changed response. Cytofluorometric histograms obtained have unique information about condition of neutrophil population what might to allow a determination of the pathology processes type connecting with such inflammation. A novel approach to histogram analysis is based on analysis of high-momentum dynamic of distribution. The features of fluctuation excesses of distribution have unique information about disease under consideration.

In this contribution it is reported on the inverse optical problem for characterization of latex nanopaticle water dispersion by two types of light scattering: differential dynamic and integral static (time average). Such measurements are nondestructive, compatible and can provide useful information about the state of "ill-defined" three-dimensional disperse systems (3D DS) with nano- and micro-particles.

The main reason of failure for electric cables with polyethylene insulation which are in service under mechanical load at high temperatures is cracking of shells and insulation. Resistance to cracking is governed by cold resistance. The latter is defmed as the temperature at which cable bending leads to an integrity loss of a shell or insulation. In its turn, cold resistance correlates with a permolecular structure of polyethylene. In this contribution, a nondestructive method for estimating the service life of electrical cables with polymer insulation is considered. The method is based on using the above mentioned correlations.

Functional materials, of which an example is ferroelectric, ferroelastic monocrystal of molybdate (III) gadolinium (VI), are often used in the micro-motor operators (micro-servo motors) working in changeable environment conditions. Most frequently this change refers to temperature. That is why the important practical problem is the precise measurement of the value of piezoelectric tensor elements in dependence on the temperature of a particular monocrystal. In the presented article for this kind of measurements, the use of X-ray diffractometer has been shown. The advantage of the method presented is that, apart from precise dependence measurement between the temperature of a monocrystal and the value of piezoelectric tensor elements, it enables synchronous measurement of the value of thermal expansion tensor elements for a monocrystal.

In this paper we adduce experimental results showing qualitative correlation between structure and mechanical properties of metallic alloy 82K3XCP within a range of annealing temperatures up to 1183 K. Specimens were made of industrial material (amorphous metallic glass) and represented thin films (20x10x0.03 mm). They were annealed in an oven and then their mechanical properties and structures were defined by microindentation on different polymer substrates and X- ray powder technique. X-ray study exposes a complicated phase transformation process within the temperature range, which includes four different structural states: amorphous, two metastable, and "stable". Average particle size was estimated to be 30-50 nm according to broadening of diffraction maximum. Microindentation tests indicate two maximums of Vickers microhardness, whose locations correspond to the metastable structural states independently on the used substrate material. These allows us to conclude following. It is possible to observe directly qualitative correlation between structure and mechanical properties of metallic nanomaterial - annealed metallic glass. Used method of microindentation is structure-sensitive. Registered X-ray patterns draw detailed picture of the complicated phase transformation process, which needs to be investigated further. Discussed correlation allows us to suppose existence of similar correlation between structure and chemical, electromagnetic, or other macroscopic properties of the material.

In this study, we report on a crystallization behavior of the Fe₉₅Si₅ metallic glasses using a differential scanning cabrimetry (DSC), and X-ray diffraction. The paper presents the results of experimental investigation of Fe₉₅Si₅ amorphous alloy, subjected to the crystallizing process by the isothermal annealing. The objective of the experiment was to determine changes in the structural parameters during crystallization process of the examined alloy. Crystalline diameter and the lattice constant of the crystallizing phase were used as parameters to evaluate structural changes in material.

In the article the results of diffractometric, calorimetric research as well as the chemical constitution have been presented. The research was carried out on the samples made of a thin amorphous tape made with the melt-spinning method from the alloy revealing the memory Ti₅₀Ni₂₅Cu₂₅ effect. The samples were subjected to annealing at different parameters of holding in temperature. After the heat treatment, the response of martensite transformation and formed crystal structures has been observed. The X-ray microstructural tests showed forming so-called outer (top) "free" layer of lamellar precipitation of the high level of coherence.

In this contribution the comparative XRD study of ZrlNb and Zircaloy 4 is presented. The aim of the study is to determine residual stresses σ and to analyze the microstructure of oxide layers formed on tubular specimens oxidized under temperature transient conditions (oxidation in water at 360°C with a short-time shock in steam at 500°C). The specimens of the both alloys which had not undergone the temperature transition were also studied. A strongly quantitatively varied texture occurred in oxide layers of specimens oxidized under transient conditions. Thus, the average values of residual stresses σ and crystallite size D in oxide layers can be used as qualitative characteristic for the behavior of the two alloys.

Boundary-value problems in the isotropic theory of elasticity for a screw dislocation in the wall of a hollow cylinder and in a solid with two cylindrical voids have been solved rigorously by means of the method of virtual image dislocations. The elastic stress fields, energies and image forces on the dislocation have been analyzed in detail. In a special limiting case, the stress fields of a screw dislocation in a half-space containing a cylindrical void have been derived. The solutions obtained may be used for theoretical investigation of dislocation nucleation and behavior in hollow nanotubes as well as for a study of the formation and dynamics of cylindrical voids in plastically deformed crystals.

The plastic zone was represented by a line or a set of lines of sliding to planes, disposed to the plane of the crack under angle of π/4. Two stages of formation dislocation structure at the top of the crack were studied. Firstly, the formation of sliding lines at the top of a stopped crack was studied, when the crystal was loaded. Second, their evolution was investigated after the loading had been taken away. On second stage, the part of dislocations leaves on the plane of a crack under action of forces of mutual pushing and the image, the part of convertible plasticity can reach half from the total number of dislocations.

Influence of electromagnetic radiation of a ultra-violet range on the movement of dislocations in ionic crystals is investigated. It is supposed that the interaction of dislocations with low-energy exciton forms the basis of the effects observed.

The interdiffusion and stress in multicomponent solid solution are analyzed. We simulate the deformation field during the diffusion caused by the gradients of the chemical potential of all elements. The method is based on the Darken concept and calorimetric equation of state. We effectively couple the mass conservation (continuity equations) with the energy and momentum conservation laws. The diffusion fluxes ofthe components are given by the Nernst-Planck formulae and take into account the chemical and mechanical potentials. We are presenting the numerical results for Cu-Fe-Ni alloy. The simulations shows that the model is compatible with experimental results, and can be effectively used for modeling the energy, momentum and mass transport problems in compressible multicomponent solid solutions. The mechano-chemical transport is a multi-scale problem. The transport is governed by strain field characterized by "sound velocity" in the medium (~10⁴ms^-1) and slow diffusion process characterized by self-velocity of diffusion (~10^-2ms^-1). The theoretical and numerical problems and methods of solution are presented.

The work addresses to alternative formulation of equilibrium conditions as conditions of equilibrium angular moment for continuous mechanics. The equilibrium conditions of forces are the special case of more general conditions of equilibrium of angular moments. The modified equations are the conservation laws of density, linear moment, and energy. A new law for angular moment is suggested. One aim our analysis is to discuss the problems that can be appearing to consider the angular moment variation in an elementary volume. The theory by Bogolubov has difficulties to write the Boltzmann equation for nonhomogeneous gas. In this work influence of large gradients density, velocity or temperature on integral of collisions are investigated. Changing of Navie-Stokes equations as a function of the Boltzmann equation is determined. Usually mathematical modeling of processes in the mechanics of deformed solids is written without the angular moment variation in an elementary volume. Problem of compression of ideal hard plastic (the Prandtl problem) is considered with the angular moment.

Electrohydraulic stamping based on a high-voltage electric discharge in a liquid is used for producing sheet metal parts. The nature of stamping process is defined by nonlinear transient processes in a discharge circuit, in a plasma channel, in a compressible liquid and in an elastoplastic deformable shell. The computer model of process based on finite-difference approach is developed. Also the simulation of the given process with finite-element code LS-DYNA was made. The results are presented for axis-symmetric case.

The study concerns analytical and numerical tools for description of strengthening and weakening effects of materials put under influence of cyclic mechanical loads. The paper presents formulas describing the change in material mechanical properties such as the yield point and strain hardening modulus depending on the number of load cycles and stress ratio. Numerical simulations for cases based on experimental studies presented in the existing literature were conducted. The results of numerical calculations and their comparison with the experimental data are presented in the form of stress-strain hysteresis loop graphs.

The cyclic instability phenomenon is investigated at the modeling of large elasto-plastic strains. The instability is observed at large strains for some elasto-plastic material models with a kinematic hardening in contrast to the small strain case. The cyclic instability manifests itself as a changing of shape, sizes or location of the hysteresis loop during cycling. In partial case the cyclic instability leads to the stress ratcheting. Responses of 50 various models of elasto-plastic material have been considered under proportional loading (cyclic simple shear) and non-proportional loading (combined cyclic simple shear and tension-compression). Causes of the cyclic instability are analyzed and conditions ensuring the cyclic stability of elasto-plastic models are proposed.

The finite element of rod deformed in axial direction is built by the means of substitution accompanying coordinates by immovable ones and subsequent integration of nonlinear equation with partial derivatives by method of weighted discrepancies. The worked out finite elements discretization gives opportunity to analyses oscillating processes in long-measured elastic solids with movable boundary conditions.

This paper includes an experimental study of strains variation (recovery and permanent strains) in a Ni-Ti alloy due to thermo-mechanical cycling. The shape memory effect (SME) was evaluated in strip-shaped specimens using a special bending apparatus and discussed with respect to different thermo-mechanical loading paths. The definite transformation temperatures of the studied alloy were achieved by applying several heat-treatments at various temperatures and for different times, and observing the phase transformation behaviour using DSC analysis. To identify the phases present after annealing the specimens were subjected to XRD measurements. It was found that the nature of transformation cycle during the two applied thermo-mechanical loading paths (especially a stress during reverse transformation) and the changes developed in microstructure of the cycled material can both affect the strains behaviour.

In this paper we present results of the investigation of polycrystalline Ni_52,2Mn_21,3Ga_26,5 alloy before and after homogenisation at 1173K processed for different time intervals. We investigated the influence of duration of homogenisation on kinetics of reversible martensitic transformation (RMT). In order to present changes of kinetics of RMT, thermal hysteresis was determined based on calorimetric (DSC) investigation. Our results suggested that thermal annealing at 1173K caused plastic deformation of crystal lattice in the investigated alloy.

The method of mechanical testing of amorphous and amorpous -crystalline metallic alloy by local loading on substrates is developed. The features of deformation and destruction of annealed and laser treated amorphous metallic alloy in condition of micro-indentation by pyramids Vickers, Berkovich and steel spheres are determined. The method discussed is characterized by high sensitivity to mechanical properties and structural condition of amorphous and amorphous - crystalline materials.

The new technique of estimation of cracking resistance and ability to plastic flow of metallic glasses on the basis of iron and cobalt is presented at microindentation of tape samples. The crack resistance (K_1c), density of zones of plastic deformation (ρ) and their average length (L) were calculated as physicomechanical criteria. The behavior of these characteristics depending on annealing temperature and chemical composition was established. The received results are discussed from positions of the structural transformations realized at thermal treatment of studied metallic glasses.

Possibilities of the optimum physical and mathematical description of determining functions for the equations of reological complex media are considered. Linear and nonlinear thermo-tenacity-elasticity, long durability functions and functions of the achievement of the limit of fluidity are analyzed. It is shown that for nontrivial heterogeneous media simple physical dependences are inapplicable. The kind of functions essentially depends on the concept on which the equation of state is based. The mathematical form of functions is of no lesser important than the physical form because the convenience of description, calculations and the chance of the conversion of this equation depends on it.

In the beginning of the four variables algebraic equations research two problems were faced. Having more variables then equations in the equations set for visualization is the first one. Having several roots of the color equation which should be shown by one color value is the second one. In the given article results of solving these problems are represented. Different methods of setting relation between colour equation roots and colour in the point are esteemed. Examples of colouring the algebraic surfaces by adding a forth variable to its equation, examples of painted surfaces as well.

Nokia Lifeblog is a combination of application software for PC and Nokia Nseries multimedia computers that automatically keeps a diary of the multimedia items collected with the mobile device, such as images, videos, messages, text and audio notes and enhances it with metadata information. Mobile device (multimedia computer) with Nokia Lifeblog is acting as a life recorder, collecting personal content, while as PC it acts as a data archive with a convenient user interface that provides an easy way to organize stored data, browse and search through it and share it.

The paper describes development of a system, estimating sound signals quality, transmitted via communication channel, compressed, restored or processed. A brief review of the known methods of sound quality estimation is given together with the objective necessity of such system for modem telecommunications. The paper examines general outline and the basic components of the system - signal, synchronization and analytical components. Test signal (including statistic speech model) and sound perception models are considered. Based on the results of comparison of received analytical and subjective MOS estimations the paper makes conclusion about the adequacy of analytical estimations. The contribution also presents means of acoustic model perfection and software developed as well as different applications of the proposed system.

The article describes a method of setting up a system and an algorithm of the adaptive control in regime of real time during formation of oxide-ceramic coatings by microarc oxidizing when an electrolyte flow changes, investigation of the activation effect during development and checking the algorithm of adaptive control by micro-plasma-spark treatment.

New advanced technology for creation of the npn power silicon bipolar SHF transistor structure is proposed. Preferences of the advanced technology in comparison with standard technology are demonstrated. Simulation of both technology flows was performed with emphasis on scaling of the discussed device structure.