This PDF file contains the front matter associated with SPIE Proceedings volume 7377, including the Title Page, Copyright information, Table of Contents, Introduction, and the Conference Committee listing.
Proc. SPIE 7377, Molecular dynamics simulation of mechanical properties of carbon nanotubes and their contact interaction with substrate, 737702 (17 June 2009); doi: 10.1117/12.836153
Molecular dynamics simulation of individual carbon nanotube mechanical properties and these of ordered carbon
nanotube arrays as well as contact interaction with diamond surface is presented. Carbon nanotube with closed end was
shown to possess large elastic deformation during indenting smooth surface or moving across roughened one.
Spontaneous penetration of nanotube into triangular groove on the diamond surface is also demonstrated. This effect can
be used for self-assembling of nanoelectronics structures.
Fe and Fe3C nanoclusters are of interest because of their potential use in spintronics. Such systems may be fabricated
inside carbon nanotubes, where exchange bias has is important. An additional motivation to study these systems is to
investigate the influence of iron-carbon interaction determines on magnetic ordering and properties of the system Fe
cluster in carbon nanotube (CNT) The structural arrangements and magnetic properties of iron encapsulated in carbon
nanotubes were investigated.. The geometry and magnetic structure of freestanding state and encapsulated in CNT Fe
and cementite Fe3C clusters were simulated using ab initio methods. Besides, properties of the Fe cluster-nanotube
system was studied when clusters are present in the single and multiwall carbon nanotubes. When the ratio of the cluster
to nanotube diameter is enough small the system is stable and the spin polarization near the Fermi energy is high. If that
ratio is close to 1, such system is less stable and a tendency towards antiferromagnetic ordering is revealed.
Proc. SPIE 7377, Computer simulation of electronic and magnetic properties of ternary chalcopyrites doped with transition metals, 737705 (17 June 2009); doi: 10.1117/12.836166
Electronic and magnetic properties of BeSiAs2 and BeGeAs2 ternary compounds with chalcopyrite structure doped with
transition metals (Mn, Cr) have been theoretically studied from the first principles. The influence of the substitutional
positions of impurity atoms and their type on the appearance of a ferromagnetic (FM) or antiferromagnetic (AFM) state
has been analyzed. It was found that magnetic moment of the systems does not depend strongly on the concentration and
distance between impurity atoms, while the most important factors observed are the impurity type and substitution sites.
Configurations with Mn atoms in the II-group sites are energetically stable in the AFM state, whereas Cr-doped ones
seem to be in the FM state. Substitution of IV-group positions by both metals results preferably in the FM state, however
these positions are not energetically favorable in comparison with II-group ones. The spin polarization of doped
materials is evaluated and their possible application in spintronics is analyzed.
Proc. SPIE 7377, Structure and electronic properties of fullerene derivative: quantum chemical calculations, 737706 (17 June 2009); doi: 10.1117/12.836167
In present paper we report results of computer simulation of crystalline and electronic structure of the molecular
complexes - fullerene C60 and LCV (Leuco Crystal Violet), C60 and Bz4BTPE (tetrabenzo(1,2-bis[4H-thiopyran-4-ylidene]ethene)), C60 and LMG (Leucomalachite Green), C60 and TMPDA (N,N,N',N'-tetramethyl-pphenylenediamine)). Quantum chemical calculations regard to 3D molecular cluster built of up to several layers C60•and donor molecules each. Electronic structure modeling results in the HOMO-LUMO gap width. It is shown that given
modeling procedure produce the results corresponding to the X-ray diffraction data and AFM data. Thus, it can be successfully used for investigation of crystalline and electronic structures of fullerene-based materials.
Proc. SPIE 7377, Modeling of electronic and spin structure of single NV centers in nanostructured diamond: influence of nanodiamond surface, 737707 (17 June 2009); doi: 10.1117/12.836169
Modeling of atomic structure and distribution of spin density for the NV center formed close to the surface (111) of
nano-diamond has been carried out using quantum-chemical PM3 and DFT methods. The case is considered where the
nitrogen atom of NV center is located in the near-surface atomic layer of a face (111). The relaxation of surface atoms
relative to the initial position results in N atom to be shifted from the cluster center parallel to the <111> direction by
0.16Å, and C atoms belonging to the surface layer are also shifted parallel to the <111> direction to the center by 0.18Å. As this takes place, C-C and C-N distances between relaxed atoms decrease and a graphite-like structure is formed on a
(111) crystal face. In the structure, the N atom and C atoms nearest to it lay practically in the same plane. The formed CN
bond can be considered as one-and-a-half bond. It has been found that unlike the NV center in bulk diamond for which
the spin density is located mainly on the carbon atoms, being nearest neighbors to the vacancy of the NV center, in the
case of the NV center located in immediate proximity to the surface, there is a redistribution of spin density resulting in
its major allocation in three C atoms, the nearest neighbors to the N atom, that form the first atomic layer of a surface
(111) of nano-crystal.
Proc. SPIE 7377, Spin-dependent transport of electrons through ferromagnetic/insulator/semiconductor nanostructures, 737708 (17 June 2009); doi: 10.1117/12.836170
The model of spin-dependent electron transport through ferromagnetic/insulator/semiconductor nanostructures was
developed on the basis of the transport equation accounting for carrier scattering and the image forces at the interfaces.
Modeling was performed for Co/Al2O3/p-Si and CoFe/MgO/n-Si nanostructures. Tunneling magnetoresistance was
modeled to be 7-13 % in Co/Al2O3/p-Si nanostructures biased in range from 0.7 to 2.0 V. A scattering well in the
collector region was shown to increase the tunneling magnetoresistance by 4-5 %. In CoFe/MgO/n-Si nanostructures the
tunneling magnetoresistance varivaries from 5 to 50% when the external bias is ranged from 0.1 to 2 V.
Electronic and geometrical structures of Con (n=6, 8, 9, 10, 12, 14) particles have been studied using both the density
functional theory and Hartree-Fock calculations. Structural and electronic differences to the corresponding clusters are
presented. We have tried to recognize which structure (fcc or bcc) is more preferable for these particles. A four-fold and
higher coordination of the Co atoms was found to be the particularly preferable coordination environment in small Con
species. The key element of the Co particle is alsosuggested.
Proc. SPIE 7377, Simulation of electromagnetic radiation passing through liquid-containing nanostructured materials, 73770A (17 June 2009); doi: 10.1117/12.836443
A process of electromagnetic radiation traveling through liquid-containing nanostructured heterogeneous
materials was simulated. Mobile phone antenna pattern is calculated and its change when applying protective
shield made of said materials is studied. Transmission/reflection characteristics of antenna are calculated.
The multiparametric analysis of simultaneous optical data (obtained from refractometry, absorbency, fluorescence and
different types of light scattering) for nanoparticle ensembles (systems) can help to elucidate the processes of
nanoparticle interactions. In the paper the improved analysis of static light scattering (integral and differential) data by
presentation as optical parameter vectors is shown for mixtures of anthracene and β-cyclodextrin nanoparticles.
Proc. SPIE 7377, Delay, change and bifurcation of the immunofluorescence distribution attractors in health statuses diagnostics and in medical treatment, 73770C (17 June 2009); doi: 10.1117/12.836452
Communication contains the description of the immunology experiments and the experimental data treatment. New
nonlinear methods of immunofluorescence statistical analysis of peripheral blood neutrophils have been developed. We
used technology of respiratory burst reaction of DNA fluorescence in the neutrophils cells nuclei due to oxidative
activity. The histograms of photon count statistics the radiant neutrophils populations' in flow cytometry experiments are
considered. Distributions of the fluorescence flashes frequency as functions of the fluorescence intensity are analyzed.
Statistic peculiarities of histograms set for healthy and unhealthy donors allow dividing all histograms on the three
classes. The classification is based on three different types of smoothing and long-range scale averaged
immunofluorescence distributions and their bifurcation.
Heterogeneity peculiarities of long-range scale immunofluorescence distributions allow dividing all histograms on three
groups. First histograms group belongs to healthy donors. Two other groups belong to donors with autoimmune and
inflammatory diseases. Some of the illnesses are not diagnosed by standards biochemical methods. Medical standards
and statistical data of the immunofluorescence histograms for identifications of health and illnesses are interconnected.
Possibilities and alterations of immunofluorescence statistics in registration, diagnostics and monitoring of different
diseases in various medical treatments have been demonstrated. Health or illness criteria are connected with statistics
features of immunofluorescence histograms. Neutrophils populations' fluorescence presents the sensitive clear indicator of health status.
Proc. SPIE 7377, Variations of attractors and wavelet spectra of the immunofluorescence distributions for women in the pregnant period, 73770D (17 June 2009); doi: 10.1117/12.836455
Communication contains the description of the immunology data treatment. New nonlinear methods of
immunofluorescence statistical analysis of peripheral blood neutrophils have been developed. We used technology of
respiratory burst reaction of DNA fluorescence in the neutrophils cells nuclei due to oxidative activity. The histograms of
photon count statistics the radiant neutrophils populations' in flow cytometry experiments are considered. Distributions
of the fluorescence flashes frequency as functions of the fluorescence intensity are analyzed. Statistic peculiarities of
histograms set for women in the pregnant period allow dividing all histograms on the three classes. The classification is
based on three different types of smoothing and long-range scale averaged immunofluorescence distributions, their
bifurcation and wavelet spectra.
Heterogeneity peculiarities of long-range scale immunofluorescence distributions and peculiarities of wavelet spectra
allow dividing all histograms on three groups. First histograms group belongs to healthy donors. Two other groups
belong to donors with autoimmune and inflammatory diseases. Some of the illnesses are not diagnosed by standards
biochemical methods. Medical standards and statistical data of the immunofluorescence histograms for identifications of
health and illnesses are interconnected. Peculiarities of immunofluorescence for women in pregnant period are classified.
Health or illness criteria are connected with statistics features of immunofluorescence histograms. Neutrophils
populations' fluorescence presents the sensitive clear indicator of health status.
Proc. SPIE 7377, Combined atomic force microscopy and optical microscopy measurements as a method of erythrocyte investigation, 73770E (17 June 2009); doi: 10.1117/12.836481
A specially developed complex, combining functions of optical and force microscopy, was used for investigation human
blood cells, namely erythrocytes. The evaluation of the red blood cells form has a significant practical interest, so far as it
determines the functional states of these cells and may change under the influence of many external factors and also in
the case of some pathology. We received erythrocytes surface topography recorded by atomic force microscopy in the air
conditions comparing two methods of simples' preparation. Also we derived the contrast image of cytoskeleton spatial
structure of intact red blood cells and made the quantitative analysis of their elastic properties using the techniques of
force spectroscopy. The possibility of the investigations of these biological objects using atomic force microscopy gives
wide opportunities for the future research.
Thin composite films of amphiphilic polymer (poly-4-vinyl pyridine, PVP) with addition of membrane lipids
(cholesterol, dipalmitoylphosphatidylcholine, stearic and behenic acids) were constructed by Langmuir-Blodgett method
to develop coatings miming functions of lipid membranes. The structures of the polymer/lipid monolayers on solid
surfaces were analyzed by AFM. Morphology of PVP monolayer is varied from uniform smooth surface to a "labyrinthlike"
one depending on the surface pressure of film deposition. Flexibility of macrochains of polymer plays an important
role in the process of film formation due to "skeleton" structure of the polymer. The mixture of the polymer and a lowmolecule
component mainly in the ratio 1:10 possesses the domain structure where the amphiphilic polymer appears to
be a matrix in which circle domains of a lipid are embed. It is demonstrated that films of amphiphilic PVP are stable on
the porous surface of anodized aluminum oxide, which appear to have stability to the influence of water.
Proc. SPIE 7377, Quantum chemical ab initio modeling of molecular structure of K, Mg aspartate salts in aqueous media, 73770G (17 June 2009); doi: 10.1117/12.836488
The results of systematic theoretical studies of molecular structure, charge distribution and bond
characteristics (bond lengths and bond orders) of potassium - magnesium aspartates ((Asp¯)3 K+ Mg2+) in aqueous
solution obtained by ab initio quantum-chemical method are presented. The supermolecules including (Asp¯)3 K+
Mg2+ + nH2O + (n = 20, 40, 60, 100;) were considered. In all the cases supermolecule structure were optimized by
using the total energy minimization of the system. The features of a structure of associates formed as a result of
interaction of potassium and magnesium aspartates with molecules of water are studied. Is was shown, that in the
aqueous solution K and Mg aspartates form stable complexes, the structural elements in which are joined by
electrostatic interaction.
In this contribution we considered the nucleation and growth of vacancy clusters in nickel. All the molecular dynamics
calculations were done with the help of one and the same interatomic potential found on the basis of the pseudopotential
theory. We studied influence of alloying elements (tungsten, scandium) on trapping and mobility of vacancies and
bivacancies, and calculated binding energies. It was found that different types of vacancy clusters (stacking fault
tetrahedra, dislocation loops and voids) can be analyzed quantitatively with the help of simple geometrical principles.
Swelling mechanism for irradiated metals, which is based on the peculiarities of void growth discovered by computer
simulations, is proposed. The mechanism incorporates four postulates which explain why pure metals swell at all, why
there exists incubation time for swelling, and why swelling is proportional to irradiation time to some power m, where
m is at first larger and then smaller than one. The estimates give m ≅ 1.87 at the first stage and m=1/3 at the last one.
In this contribution we report mechanical resonance properties of ordered carbon nanotube arrays as elements of
microwave and acoustic nanoelectromechanical systems in continuum approximation for frequency range 0.1 MHz - 70 GHz.
Proc. SPIE 7377, Effect of thermal treatment on spectroscopic properties of europium doped niobate phosphate glasses, 73770J (17 June 2009); doi: 10.1117/12.836897
Glasses of the following composition 45Na2O•(55 - x)P2O5•xNb2O5 and 50Na2O•(50 - x)P2O5•xNb2O5 are studied. It is found that under the influence of γ-radiation the glass color changes. Optical absorption spectra, photoluminescence spectra, Rayleigh and Mandel'shtam - Brillouin scattering (RMBS) spectra are investigated in dependence of glass composition, europium concentration, thermal treatment duration and radiation dose. Effect of secondary thermal
treatment is studied on the base of 45Na2O•25P2O5•30Nb2O5 doped with 1 mol.% Eu2O3. It is found that intensity of
photoluminescence gives rise and decay time as well under thermal treatment at the temperature exceeding transition
temperature by 50 degrees. RMBS spectra of glasses after thermal treatment demonstrate decrease of scattering intensity
while Eu2O3 being doped. Effects obtained are accounted for europium ion local symmetry changes.
This article reports an computer simulations of physical properties of Heusler NiMnGa alloy. Computer simulation are
devoted to austenite phase. The chemical composition of researched specimens causes generation martesite and austenite
phases.
Proc. SPIE 7377, Tapping and shear-mode atomic force microscopy using a quartz tuning fork with high quality factor, 73770L (17 June 2009); doi: 10.1117/12.836902
A high-resolution atomic force microscopy using a quartz tuning fork in ambient conditions has been developed, which
operates in two modes: tapping and shear modes. In our designs, a tungsten tip, with radius about 30-50nm, was attached
to one prong of the tuning fork. Furthermore, a combination of the transducer and AFM NT-206 (Belarus) allows the
assembly of system of tuning fork gluing tungsten tip to retain a high quality factor of up to 9000. These results lead to
the possibility of commercial applications of a simple, user-friendly and advantage system for atomic force microscopy.
Proc. SPIE 7377, The combined influence of low-flux electrons irradiation and weak magnetic field on silicon microhardness, 73770M (17 June 2009); doi: 10.1117/12.836914
The combined influence of low-flux electron irradiation and weak magnetic and electric fields on silicon single-crystal
microhardness was investigated. It is shown that the microhardness is more sensitive to low-doses effects irradiation than
conductivity. The effect of magnetic and electric fields on the process of secondary radiation defects generation was
revealed.
Proc. SPIE 7377, Modeling the kinetics of non-isothermal heterogeneous interaction during combustion synthesis of advanced micro- and nanocrystalline materials, 73770N (17 June 2009); doi: 10.1117/12.836971
The combustion synthesis (CS), or self-propagating high-temperature synthesis (SHS) is a cost and energy efficient route
for producing a wide range of refractory compounds (carbides, silicides, intermetallics) and advanced micro- and
nanocrystalline materials. However, despite 40 years of extensive studies and industrial applications, intricate phase
formation mechanisms that operate during CS are still not well understood. This hinders the development of novel
materials and SHS-based technologies. An answer to the most urgent question in this area, viz. "why in CS the
interaction accomplishes in a short time, ~0.1-1 s, while the traditional furnace synthesis of the same material takes
several hours for the same starting composition, particle size and final temperature," can be found only through
mathematical modeling. In this work, the results of mathematical modeling of the interaction kinetics in condensed
systems in non-isothermal conditions typical of CS are reported. Calculations were performed using the experimental
data on SHS and diffusion parameters for the product phases on the example of TiC and NiAl. The maps of phase
formation mechanisms that operate during CS are constructed. The uncommon, non-equilibrium interaction pathways,
which were observed experimentally and debated in literature, are confirmed theoretically ex contrario.
Proc. SPIE 7377, Simulation of magnetic tunnel junction in ferromagnetic/insulator/semiconductor structure, 73770P (17 June 2009); doi: 10.1117/12.836973
In this work, we present a physical model and electrical macromodel for simulation of Magnetic Tunnel Junction (MTJ)
effect based on Ferromagnetic/Insulator/Semiconductor (FIS) nanostructure. A modified Brinkman model has been
proposed by including the voltage-dependent density of states of the ferromagnetic electrodes in order to explain the bias
dependence magnitoresistance. The model takes into account injection of carriers in the semiconductor and Shottky
barrier, electron tunneling through thin insulator and spin-transfer torque writing approach in memory cell. These very
promising features should constitute the third generation of Magnetoresistive RAM (MRAM). Besides, the model can
efficiently be used to design magnetic CMOS circuits. The behavioral macro-model has been developed by means of
Verilog-AMS language and implemented on the Cadence Virtuoso platform with Spectre simulator.
Proc. SPIE 7377, Magnetic properties of CNT arrays synthesized by the injection CVD method at various catalyst concentrations, 73770Q (17 June 2009); doi: 10.1117/12.836974
The arrays of multi-wall carbon nanotubes (CNTs) filled with ferromagnetic nanoparticles (MFCNTs) have been
obtained by the high temperature pyrolysis of fluid hydrocarbon (o-xylene) in a mixture with the volatile source of
catalyst (ferrocene) using Ar as the gas-carrier. The influence of the catalyst concentration cx (0.5%, 5%, and 10%) in the
feeding solution on the composition, crystalline structure, morphology and, accordingly, magnetic properties of MFCNT
arrays in a wide temperature range was investigated. The X-ray diffraction, SEM and TEM methods revealed that CNT
arrays are filled by Fe3C and Fe phases and that the higher is the catalyst concentration in the feeding solution, the higher is Fe3C and Fe content in CNT arrays. Temperature dependence of the specific magnetization σ(T) shows that σ increases with the increasing of ferrocene concentration in a whole temperature range under investigation (78 ≤T < 600 K). It is shown that σ(T) follows the Bloch law in the temperature range 80-300 K with Bloch constant B=1.65.10-5 K-3/2 and the Stoner law at 300-480 K for samples with cx=10% and, correspondingly, 80-450 K with Bloch constant B=6.1.10-5 K-3/2 and 450-480 K for samples with cx=5%. The lower value of Bloch constant, which characterizes the exchange
interaction, in the case of cx=10% might be attributed both to dimensional effects and the decrease of the effective
magnetic momentum of Fe phases atoms. The hysteresis loops demonstrate that coercivity Hc(cx=5%) decreases, but
Hc(cx=10%) is constant or even slightly increases with increasing the temperature. This phenomenon is explained by the increase both the saturation magnetization and shape anisotropy.
Anisotropic optical properties of free nanoporous anodic alumina films transparent in the visible spectrum for the
restricted range of pore diameters and pore intervals are discussed. The basic experimental procedure is presented for the
production of these films. Diagrams of elastic light scattering in two-dimensional nanoporous alumina structures
demonstrated anisotropy due to the spatial distribution of the photon density of states because of the photonic band gap
formation in materials with a periodic change of the refraction index on the scale of the wavelength. A birefringence
value (the difference in the normal and tangential refraction indices) was found from the measurements and computer
modeling to be up to 0.08. Light scattered along pores was experimentally found to have a polarization perpendicular to
the polarization of the incident light. The results obtained show that the nanoporous structure of anodic alumina films can
be purposefully used to control a light propagation, namely, to perform anisotropic light scattering in LCD backlight
systems as well as potential modification of light polarization.
Proc. SPIE 7377, Study of superficial stress gradients by computer simulation and x-ray diffraction experiment, 73770T (17 June 2009); doi: 10.1117/12.836980
Study of stress gradients is one of the important problems of the X-ray tensometry, especially, in the case of analysis of
residual stress state arising after different modern treatments like material modifications by ion beam technologies or
surface treatments by laser. These problems related directly with incompleteness of theoretical and experimental
measurement techniques with using of X-ray diffraction for study of stress gradients and they are connected with
nonlinear character of dependency of diffraction angle θφ,ψversus sin2ψ and with broadening of diffraction line caused
by surface stress gradient. Computer simulation gives possibility to resolve the problem of determination of stress state
characterized by strong gradient. The objective of presented paper is to develop a methodology of determination of stress
gradient parameters. The methodology is based on computer simulation of diffraction line and permits to make
corrections of stress measurements made by diffraction sin2ψ-method.
Proc. SPIE 7377, Molecular dynamics simulation of carbon nanotube structural transformations under heating, 73770U (17 June 2009); doi: 10.1117/12.836981
The stability of the carbon nanotube subjected to Joule's heating is investigated by means of classic molecular dynamics
simulation. The systems without side heat sink and with side heat sunk were considered. The later consisted of a
nanotube loosely incorporated into diamond nanocristal. The results of the molecular dynamics simulation have shown
that a carbon nanotube is able to conserve its regular structure under high electric power dissipation rates (up to 10 mkW
for a nanotube of the length of 4 nm). The efficiency of heat sink can be increased by means of diamond matrix.
Proc. SPIE 7377, Simulation of mechanical properties and residual stress of nanostructural coatings based on transition metals nitrides, 73770V (17 June 2009); doi: 10.1117/12.836982
Physical properties of novel nanostructural coatings, formed by ion-plasmous flux from solid solutions of transition and
refractory metals (Ti, Zr, Cr) have been intensively studied to enhance characteristics of tool materials. We have
developed the modeling technique for effective predictions of internal stresses and calculation of elastic properties of
nanostructural coatings composed of metal nitrides. Quantum-mechanical modeling of microstructure, elastic constants,
bulk modulus and residual stress for binary and ternary metal nitride clusters have been performed. The dependences of
these characteristics on the crystal structure deformations have been investigated. The essential modification of elastic
constants and bulk moduli with changes in lattice constants and stoichiometric composition has been observed. The
influence of elastically stressed state of sample on X-ray diffraction intensity has been examined by using the
exponential model. The model of residual stress distribution identifying in depth of wear-resistant nanostructural coating
from the data of diffraction experiments has been developed.
In this work, the influence of palladium addition on phase transition, surface morphology, structural, vibrational, and
electrical properties of nickel silicide is investigated at various temperatures. For Ni(Pd)Si films micro-Raman
measurements have yielded Raman phonon peaks belonging to NiSi phase, although redshifted, on par with new peaks at
322 and 434 cm-1, not determined before, which we assign to the compositional disorder, introduced by Pd. The results
have shown that Ni(Pd)Si films are thermally stable up to 900 °C, which is 100-150 °C more than that for pure NiSi
films. Applying Miedema's model we have calculated the heat of formation for Ni(Pd)Si and found it to be more
negative than that for pure NiSi, revealing a key role of Pd in the retardation of NiSi2 phase formation. AFM results have
shown that the presence of Pd favorably influences the surface morphology of NiSi, resulting in a smoother surface.
Furthermore, we have discussed the impact of annealing conditions on peculiarities of Pd diffusion, element distribution
and electrical properties of Ni(Pd)Si and NiSi films.
The mechanisms governing the formation of structural state and kinetics of transformations in the metallic clusters Ni
during the agglomeration are investigated with the use of a method of molecular dynamics. The size effect during the
two-particle agglomeration is discovered in the investigated temperature interval. It is shown that for the nanoparticles
with the size of d~3 nm for T=0,95Tm their coalescence occurs.
Present paper is continuation of the previous works but for the boundary conditions. Then equilibrium conditions of
forces are the special case of more common conditions of equilibrium of angular momentum. The modified equations of
conservation are conservation laws of density, linear momentum, energy and new law is law for angular moment is
suggested. The problem of boundary conditions for a rarefied gas flow was studied both analytically on the base of the
Boltzmann equation and numerically by the DSMC approach. It is well known. We discuss the problems that can be
appearing to considerate the angular momentum variation in an elementary volume near the surface. The particles
without structure were discussed.
Proc. SPIE 7377, Defect structure and deformation behavior of intermetallic Ti3Al (computer simulation and TEM investigation), 73770Z (17 June 2009); doi: 10.1117/12.836994
The explanation of the experimentally observed types of temperature dependences of the deformation characteristics of
Ti3Al, based on computer simulation results of superdislocations core structure in different slip planes, is given.
Mechanisms of micro and macrockack formation are studded. Orientation dependence of deformation behavior and
fracture in Ti3Al is investigated.
Recent work on modeling of spatial configuration of native and impurity defects in wide-band gap semiconductors such
as ZnSe and GaN was reviewed. The calculations were performed by semi-empirical and non-empirical SCF MO LCAO
method in the frame of the cluster approach, with full energetic optimization of the spatial atomic configurations. In
ZnSe, the calculations allowed to rule out some spatial configurations of nitrogen-related defects discussed in the
literature. A metastable behavior of nitrogen-related defects was predicted, and the correlation of the results of modeling
with transformation of excitonic photoluminescence spectra after annealing was observed. For wurtzite type GaN,
incorporation of Si in GaN lattice sites on Ga place leads to the lattice relaxation including an increase of the c lattice
parameter with simultaneous decrease of the a parameter. The result is the reduction of compressive strain in GaN grown
on sapphire, in accordance with the data of reflection spectra, or the increase of tensile strain in GaN/Si, in accordance
with the literature data. In GaN, calculated spatial configurations showed both anisotropic and isotropic type of lattice
relaxation, depending on the nature of impurity. The importance of defect modeling in heteroepitaxial heterostructures
taking into account lattice mismatch strain is discussed.
Quantum information technology (QIT) is extremely fast developing area strongly connected with achievements in modern physics. We present a review of recent achievements in implementation of solid-state scalable quantum processors with special emphasize on diamond-based quantum hardware.
The paper provides an introduction to fundamental concepts of mathematical modeling of mass transport in fractured
porous heterogeneous rocks. Keeping aside many important factors that can affect mass transport in subsurface, our main
concern is the multi-scale character of the rock formation, which is constituted by porous domains dissected by the
network of fractures. Taking into account the well documented fact that porous rocks can be considered as a fractal
medium and assuming that sizes of pores vary significantly (i.e. have different characteristic scales), the fractional order
differential equations that model the anomalous diffusive mass transport in such type of domains are derived and
justified analytically. Analytical solutions of some particular problems of sub-diffusion and super-diffusion in the fractal
media of various geometries are obtained by the method of Laplace transformations. Extending this approach to more
complex situation when diffusion is accompanied by advection, solute transport in a fractured porous medium is modeled
by the advection-dispersion equation with fractional time derivative. In the case of confined fractured porous aquifer,
accounting for anomalous non-Fickian diffusion in the surrounding rock mass, the adopted approach leads to
introduction of an additional fractional time derivative in the equation for solute transport. The closed-form solutions for
concentrations in the aquifer and surrounding rocks are obtained for the arbitrary time-dependent source of
contamination located in the inlet of the aquifer. Based on these solutions, different regimes of contamination of the
aquifers with different physical properties can be readily modeled and analyzed.
Proc. SPIE 7377, An extended "five-stream" model for diffusion of donor and acceptor dopants in Si during the production of ultrashallow pi-v junctions, 737713 (17 June 2009); doi: 10.1117/12.837012
The ultrashallow p-n junctions (USJ) in modern VLSI technology are produced by low-energy high-dose ion
implantation of donor or acceptor atoms into a Si waver with subsequent rapid thermal annealing (RTA) for healing the
lattice defects and electrical activation of the dopants. During RTA, the phenomenon of transient enhanced diffusion
(TED) is observed, which hinders obtaining the optimal concentration profile of the dopants and thus the required
current-voltage characteristics of USJ. Solving the intricate problem of TED suppression is impossible without
mathematical modeling of this complex phenomenon. However, modern software packages such as SUPREM-4 (Silvaco
Data Systems), which employ the so-called "five-stream" approach, encounter severe difficulties in predicting TED. In
this work, an extended "five-stream" model for diffusion of implanted dopants in monocrystalline Si during RTA is
developed taking into account all the possible charge states of both point defects (vacancies and self-interstitials) and
diffusing pairs ("dopant atom-vacancy" and "dopant atom-silicon self-interstitial"). The sink/source terms describing
reactions between differently charged pairs and point defects are derived. New initial conditions are formulated basing
on the experimental concentration profiles of dopants determined by the second-ion mass spectrometry and the profiles
of "net" vacancies and self-interstitials after implantation, which are obtained by Monte-Carlo simulation.
The vacuum deposition process of super thin films of rare earth elements (REE) oxides was investigated and simulation
of MIM nanostructures on their base was carried out. Super thin films was deposited by reactive magnetron sputtering of
metallic targets in the argon and oxygen mixture. At the optimum technological regime (discharge voltage 400-440 V,
substrate temperature 573-598 K) the yttrium and holmium oxides films growth rate is correspondingly 3.5 and
2.8 nm/min, their specific resistance is more than 1013 Ohm/cm, the value of permittivity is 10.4-16.8. The sensor MIM
nanostructures of Al-(REE)2O3-Al type on the basis of super thin films was obtained. The resistance simulation approach by linear approximation of current-voltage relation was considered. For the yttrium oxide film thickness of 5, 16 nm and
MIM-contact area of 1•10-3, 2•10-3 mm2 increasing of the applied voltage from 0.04 to 1.2-1.5 V leads to increasing of
current-voltage relation steepness from (1.5-2.5)•10-8 to (19-22)•10-8 A/V, and the resistance of the formed MIM nanostructures is firstly rising and then reducing in 1.9-4.0 times with the voltage increasing. MIM nanostructures was
simulated as a negative differential conductivity elements. The current through MIM nanostructures has viewed as
periodic impulses with frequency from ~100 GHz to ~10 THz.
In this paper we present a methodology for the end-to-end statistical process/device/circuit/system analysis and
optimization. We use standard software at the every design stage when ordinary design procedure is performed. But
approximated dependencies, which were obtained through the use of response surface methodology, are used to conduct
statistical analysis in Monte-Carlo loop for investigation of influence of process parameters deviation on output
process/device/circuit/system performances. A rudimentary simple example of the cell inverter design, formed on the
basis of the MOS-transistor, illustrates the efficiency of the methodology.
Thin composite films of nanoparticles formed by Layer-by-Layer method on a glass substrate from colloid solutions of
titanium oxide, zinc oxide or silicon oxide are studied. Atomic Force microscopy, Scanning Electronic Microscopy and
contact angle measurements were used for investigation of the surface properties of coatings. Bicomponent TiO2/SiO2
and ZnO/SiO2 films modified by octadecyltrichlorosilane are found to acquire superhydrophobic properties depending on
the surface coatings roughness. To simulate superhydrophobic surface formation process, roughness coefficient was
calculated by equation of Ventelia-Deragina. Correlation of the effect of film roughness on surface wettability depending
on the number of the layers and the size of nanoparticles were demonstrated. The method developed for producing of
superhydrophobic materials and can be used for production of self-cleaning surfaces.
The results of Monte-Carlo simulation of ionized impurity scattering processes in doped silicon are presented. Adequacy and efficiency of the application of Ridley model to the calculation of ionized impurity scattering rates and electron mobility is proved via comparison of the simulation results with known experimental data.
Proc. SPIE 7377, New approach to the manufacturing of power microwave bipolar transistors at an irradiation of ohmic contacts: a computer simulation, 737718 (17 June 2009); doi: 10.1117/12.837085
Method providing possibility of controllable creation of areas with demanded physical and chemical properties is a key
condition for radical progress in modern technologies. It is especially actual for creation of areas with the nanometer
sizes. Two-dimensional physical modeling of process of an irradiation by phosphorus ions of generated ohmic contacts
Mo-Si to the emitter of the silicon bipolar powerful transistor which structure has been made on new and standard technologies for the first time is demonstrated. Possibilities of this method are investigated and confirmed experimentally. In particular, it is shown that there is a possibility of purposeful change of a chemical compound on border Mo-Si, electrophysical properties of contacts molybdenum-silicon, electrophysical characteristics of areas of transistor structure, frequency and power parameters of transistors. Modeling was spent using of a program complex of company SILVACO.
The subject of this article is the modelling of planar linear motor, using the characteristic calculation module from MATLAB/Simulink and the visualization module developed in Macromedia FLASH MX6. The mathematical model was presented, and the visualization program was described. The simulation results were showed.