Search results for: Hydrogen-like atoms

Authors: A.Seif, H.Aghaie, K.Majlesi

Abstract:

A computational study at the level density functional theory (DFT) was carried out to investigate the influences of Si and C-doping on the 14N and 27Al quadrupole coupling constant in the (10, 0) zigzag single ? walled Aluminum-Nitride nanotube (AlNNT). To this aim, a 1.16nm, length of AlNNT consisting of 40 Al atoms and 40 N atoms were selected where the end atoms are capped by hydrogen atom. To follow the purpose, three Si atoms and three C atoms were doped instead of three Al atoms and three N atoms as a central ring in the surface of the Si and C-doped AlNNT. At first both of systems optimized at the level of BLYP method and 6-31G (d) basis set and after that, the NQR parameters were calculated at the level BLYP method and 6-311+G** basis set in two optimized forms. The calculate CQ values for both optimized AlNNT systems, raw and Si and C-doped, reveal different electronic environments in the mentioned systems. It was also demonstrated that the end nuclei have the largest CQ values in both considered AlNNT systems. All the calculations were carried out using Gaussian 98 package of program.

Keywords: DFT, Quadrupole Coupling Constant, Si and CDoping, Single-Walled AlN nanotubes.

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Authors: Pavlo Selyshchev, Samuel Akintunde

Abstract:

A theoretical approach to consider formation of chemical compound layer at the interface between initial substances A and B due to the interfacial interaction and diffusion is developed. It is considered situation when speed of interfacial interaction is large enough and diffusion of A-atoms through AB-layer is much more then diffusion of B-atoms. Atoms from A-layer diffuse toward B-atoms and form AB-atoms on the surface of B-layer. B-atoms are assumed to be immobile. The growth kinetics of the AB-layer is described by two differential equations with non-linear coupling, producing a good fit to the experimental data. It is shown that growth of the thickness of the AB-layer determines by dependence of chemical reaction rate on reactants concentration. In special case the thickness of the AB-layer can grow linearly or parabolically depending on that which of processes (interaction or the diffusion) controls the growth. The thickness of AB-layer as function of time is obtained. The moment of time (transition point) at which the linear growth are changed by parabolic is found.

Keywords: Phase formation, Binary systems, Interfacial Reaction, Diffusion, Compound layers, Growth kinetics.

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Authors: S. Sobhanian, H. Naghshara, N. Sadeghi, S. Khorram

Abstract:

The absolute Cu atoms density in Cu(2S1/2ÔåÉ2P1/2) ground state has been measured by Resonance Optical Absorption (ROA) technique in a DC magnetron sputtering deposition with argon. We measured these densities under variety of operation conditions: pressure from 0.6 μbar to 14 μbar, input power from 10W to 200W and N2 mixture from 0% to 100%. For measuring the gas temperature, we used the simulation of N2 rotational spectra with a special computer code. The absolute number density of Cu atoms decreases with increasing the N2 percentage of buffer gas at any conditions of this work. But the deposition rate, is not decreased with the same manner. The deposition rate variation is very small and in the limit of quartz balance measuring equipment accuracy. So we conclude that decrease in the absolute number density of Cu atoms in magnetron plasma has not a big effect on deposition rate, because the diffusion of Cu atoms to the chamber volume and deviation of Cu atoms from direct path (towards the substrate) decreases with increasing of N2 percentage of buffer gas. This is because of the lower mass of N2 atoms compared to the argon ones.

Keywords: Deposition rate, Resonance Optical Absorption, Sputtering.

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Authors: Morteza Farahani, Ahmad Seif, Asadallah Boshra, Hossein Aghaie

Abstract:

Density functional theory (DFT) calculations were performed to calculate aluminum-27, boron-11, and nitrogen-14 quadrupole coupling constant (CQ) in the representative considered model of (6, 0) boron nitride-aluminum nitride nanotube junction (BN-AlNNT) for the first time. To this aim, 1.3 nm length of BNAlN consisting of 18 Al, 18 B, and 36 N atoms was selected where the end atoms capped by hydrogen atoms. The calculated CQ values for optimized BN-AlNNT system reveal different electrostatic environment in the mentioned system. The calculations were performed using the Gaussian 98 package of program.

Keywords: Nanotube Junction, Density functional, Nuclear Quadrupole Resonance.

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Authors: S. Heydarian

Abstract:

Proton transfer and hydrogen bonding are two aspects of the chemistry of hydrogen that respectively govern the behaviour and structure of many molecules, both simple and complex. All the theoretical enol and keto conformations of 1,3-diphenyl-1,3- propandion known as dibenzoylmethane (DBM), have been investigated by means of atoms in molecules (AIM) theory. It was found that the most stable conformers are those stabilized by hydrogen bridges.The aim of the present paper is a thorough conformational analysis of DBM (with special attention on chelated cis-enol conformers) in order to obtain detailed information on the geometrical parameters, relative stabilities and rotational motion of the phenyl groups. It is also important to estimate the barrier height for ptoton transfer and hydrogen bond strength, which are the main factors governing conformational stability.

Keywords: Acetylacetone, Atoms in molecules, Dibenzoylmethane, Intramolecular hydrogen bond, Resonanceconjugation

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Authors: Z. C. Chang, S. C. Liang

Abstract:

RF magnetron sputtering is used on the ceramic targets, each of which contains zinc oxide (ZnO), zinc oxide doped with aluminum (AZO) and zinc oxide doped with gallium (GZO). The electric conduction mechanism of the AZO and GZO films came mainly from the Al and Ga, the oxygen vacancies, Zn interstitial atoms, and Al and/or Ga interstitial atoms. AZO and GZO films achieved higher conduction than did ZnO film, it being ion vacant and nonstoichiometric. The XRD analysis showed a preferred orientation along the (002) plane for ZnO, AZO, and GZO films.

Keywords: ZnO, AZO, GZO, Doped, Sputtering

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Authors: Sanaz Gharehzadeh Shirazi, Subira Gharehzadeh Shirazi, Fariba Jafari

Abstract:

The present article comprises a theoretical study of structures Performat radical (HCO3) with H2O molecule. We make use of ab initio quantum chemical methods. Unrestricted Hartee-Fock (UHF) with the basis set6-311+g(2df,2p) and density functional theory (B3LYP) with the basis set 6-311+g(2df,2p) and also we done atoms in molecules (AIM) theory for them. We have found four stable geometries the PerformatRadical(HCO3) with H2O.

Keywords: Hydrogen binding, Performat Radical, Water, Gaussian, Atoms in molecules (AIM) theory

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Authors: Mahasen M. Abdel-Mageed, H. S. Zaghloul

Abstract:

Annihilations, phase shifts, scattering lengths and elastic cross sections of low energy positrons scattering from magnesium atoms were studied using the least-squares variational method (LSVM). The possibility of positron binding to the magnesium atoms is investigated. A trial wave function is suggested to represent e+-Mg elastic scattering and scattering parameters were derived to estimate the binding energy and annihilation rates. The trial function is taken to depend on several adjustable parameters, and is improved iteratively by increasing the number of terms. The present results have the same behavior as reported semi-empirical, theoretical and experimental results. Especially, the estimated positive scattering length supports the possibility of positronmagnesium bound state system that was confirmed in previous experimental and theoretical work.

Keywords: Bound wave function, Positron Annihilation, scattering phase shift, scattering length.

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Authors: B. Dahiya, K.Batra, V.Prasad

Abstract:

Artificial atoms are growing fields of interest due to their physical and optoelectronicapplications. The absorption spectra of the proposed artificial atom inpresence of Tera-Hertz field is investigated theoretically. We use the non-perturbativeFloquet theory and finite difference method to study the electronic structure of ArtificialAtom. The effect of static electric field on the energy levels of artificial atom is studied.The effect of orientation of static electric field on energy levels and diploe matrix elementsis also highlighted.

Keywords: Absorption spectra, Artificial atom, Floquet Theory, THz fields

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Authors: Bakhtiar Ul Haq, R. Ahmed, A. Shaari, Mazmira Binti Mohamed, Nisar Ali

Abstract:

The capability of exploiting the electronic charge and spin properties simultaneously in a single material has made diluted magnetic semiconductors (DMS) remarkable in the field of spintronics. We report the designing of DMS based on zinc-blend ZnO doped with Cr impurity. The full potential linearized augmented plane wave plus local orbital FP-L(APW+lo) method in density functional theory (DFT) has been adapted to carry out these investigations. For treatment of exchange and correlation energy, generalized gradient approximations have been used. Introducing Cr atoms in the matrix of ZnO has induced strong magnetic moment with ferromagnetic ordering at stable ground state. Cr:ZnO was found to favor the short range magnetic interaction that reflect tendency of Cr clustering. The electronic structure of ZnO is strongly influenced in the presence of Cr impurity atoms where impurity bands appear in the band gap.

Keywords: ZnO, Density functional theory, Diluted magnetic semiconductors, Ferromagnetic materials, FP-L(APW+lo).

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Authors: Abdulamgid.T. Bouzed, Suleiman. M. Elhamali

Abstract:

The technical realization of data transmission using glass fiber began after the development of diode laser in year 1962. The erbium doped fiber amplifiers (EDFA's) in high speed networks allow information to be transmitted over longer distances without using of signal amplification repeaters. These kinds of fibers are doped with erbium atoms which have energy levels in its atomic structure for amplifying light at 1550nm. When a carried signal wave at 1550nm enters the erbium fiber, the light stimulates the excited erbium atoms which pumped with laser beam at 980nm as additional light. The wavelength and intensity of the semiconductor lasers depend on the temperature of active zone and the injection current. The present paper shows the effect of the diode lasers temperature and injection current on the optical amplification. From the results of in- and output power one may calculate the max. optical gain by erbium doped fiber amplifier.

Keywords: Amplifier, erbium doped fiber, gain, lasers, temperature.

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Authors: Fred Lacy

Abstract:

Electrical resistivity is a fundamental parameter of metals or electrical conductors. Since resistivity is a function of temperature, in order to completely understand the behavior of metals, a temperature dependent theoretical model is needed. A model based on physics principles has recently been developed to obtain an equation that relates electrical resistivity to temperature. This equation is dependent upon a parameter associated with the electron travel time before being scattered, and a parameter that relates the energy of the atoms and their separation distance. Analysis of the energy parameter reveals that the equation is optimized if the proportionality term in the equation is not constant but varies over the temperature range. Additional analysis reveals that the theoretical equation can be used to determine the mean free path of conduction electrons, the number of defects in the atomic lattice, and the ‘equivalent’ charge associated with the metallic bonding of the atoms. All of this analysis provides validation for the theoretical model and provides insight into the behavior of metals where performance is affected by temperatures (e.g., integrated circuits and temperature sensors).

Keywords: Callendar–van Dusen, conductivity, mean free path, resistance temperature detector, temperature sensor.

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Authors: A. R. Shahani, E. Mahdavi, M. Amidpour

Abstract:

Hydrogen diffusion is the main problem for corrosion fatigue in corrosive environment. In order to analyze the phenomenon, it is needed to understand their behaviors specially the hydrogen behavior during the diffusion. So, Hydrogen embrittlement and prediction its behavior as a main corrosive part of the fractions, needed to solve combinations of different equations mathematically. The main point to obtain the equation, having knowledge about the source of causing diffusion and running the atoms into materials, called driving force. This is produced by either gradient of electrical or chemical potential. In this work, we consider the gradient of chemical potential to obtain the property equation. In diffusion of atoms, some of them may be trapped but, it could be ignorable in some conditions. According to the phenomenon of hydrogen embrittlement, the thermodynamic and chemical properties of hydrogen are considered to justify and relate them to fracture mechanics. It is very important to get a stress intensity factor by using fugacity as a property of hydrogen or other gases. Although, the diffusive behavior and embrittlement event are common and the same for other gases but, for making it more clear, we describe it for hydrogen. This considering on the definite gas and describing it helps us to understand better the importance of this relation.

Keywords: Hydrogen embrittlement, Fracture mechanics, Thermodynamic, Stress intensity factor.

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Authors: Thomas Bryan, Veton Kepuska, Ivica Kostanic

Abstract:

A simple adaptive voice activity detector (VAD) is implemented using Gabor and gammatone atomic decomposition of speech for high Gaussian noise environments. Matching pursuit is used for atomic decomposition, and is shown to achieve optimal speech detection capability at high data compression rates for low signal to noise ratios. The most active dictionary elements found by matching pursuit are used for the signal reconstruction so that the algorithm adapts to the individual speakers dominant time-frequency characteristics. Speech has a high peak to average ratio enabling matching pursuit greedy heuristic of highest inner products to isolate high energy speech components in high noise environments. Gabor and gammatone atoms are both investigated with identical logarithmically spaced center frequencies, and similar bandwidths. The algorithm performs equally well for both Gabor and gammatone atoms with no significant statistical differences. The algorithm achieves 70% accuracy at a 0 dB SNR, 90% accuracy at a 5 dB SNR and 98% accuracy at a 20dB SNR using 30d B SNR as a reference for voice activity.

Keywords: Atomic Decomposition, Gabor, Gammatone, Matching Pursuit, Voice Activity Detection.

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Authors: Masroor H. S. Bukhari, Z. H. Shah

Abstract:

The possibility of intrinsic electromagnetic fields within living cells and their resonant self-interaction and interaction with ambient electromagnetic fields is suggested on the basis of a theoretical and experimental study. It is reported that intrinsic electromagnetic fields are produced in the form of radio-frequency and infra-red photons within atoms (which may be coupled or uncoupled) in cellular structures, such as the cell cytoskeleton and plasma membrane. A model is presented for the interaction of these photons among themselves or with atoms under a dipole-dipole coupling, induced by single-photon or two-photon processes. This resonance is manifested by conspicuous field amplification and it is argued that it is possible for these resonant photons to undergo tunnelling in the form of evanescent waves to a short range (of a few nanometers to micrometres). This effect, suggested as a resonant photon tunnelling mechanism in this report, may enable these fields to act as intracellular signal communication devices and as bridges between macromolecules or cellular structures in the cell cytoskeleton, organelles or membrane. A brief overview of an experimental technique and a review of some preliminary results are presented, in the detection of these fields produced in living cell membranes under physiological conditions.

Keywords: bioelectromagnetism, cell membrane, evanescentwaves, photon tunnelling, resonance

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Authors: Smaali Assia, Outemzabet Ratiba, Media El Mahdi, Kadi Mohamed

Abstract:

Films of pure tin oxide SnO2 and in presence of antimony atoms (SnO2-Sb) deposited onto glass substrates have shown a sufficiently high energy gap to be transparent in the visible region, a high electrical mobility and a carrier concentration which displays a good electrical conductivity [1]. In this work, the effects of polycrystalline silicon substrate on the optical properties of pure and Sb doped tin oxide is investigated. We used the APCVD (atmospheric pressure chemical vapour deposition) technique, which is a low-cost and simple technique, under nitrogen ambient, for growing this material. A series of SnO2 and SnO2-Sb have been deposited onto polycrystalline silicon substrates with different contents of antimony atoms at the same conditions of deposition (substrate temperature, flow oxygen, duration and nitrogen atmosphere of the reactor). The effect of the substrate in terms of morphology and nonlinear optical properties, mainly the reflectance, was studied. The reflectance intensity of the device, compared to the reflectance of tin oxide films deposited directly on glass substrate, is clearly reduced on the overall wavelength range. It is obvious that the roughness of the poly-c silicon plays an important role by improving the reflectance and hence the optical parameters. A clear shift in the minimum of the reflectance upon doping level is observed. This minimum corresponds to strong free carrier absorption, resulting in different plasma frequency. This effect is followed by an increase in the reflectance depending of the antimony doping. Applying the extended Drude theory to the combining optical and electrical obtained results these effects are discussed.

Keywords: Doping, oxide, reflectance.

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Authors: A. M. Gsiea, J. P. Goss, P. R. Briddon, K. M. Etmimi

Abstract:

In realizing devices using ZnO, a key challenge is the production of p-type material. Substitution of oxygen by a group-V impurity is thought to result in deep acceptor levels, but a candidate made up from a complex of a group-V impurity (P, As, Sb) on a Zn site coupled with two vacant Zn sites is widely viewed as a candidate. We show using density-functional simulations that in contrast to such a view, complexes involving oxygen interstitials are energetically more favorable, resulting in group-V impurities coordinated with four, five or six oxygen atoms.

Keywords: DFT, Oxygen, p-Type, ZnO.

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Authors: Y. Li, K. Buddharaju, X. P. Wang

Abstract:

The mechanism of nickel (Ni) metallization in silicon-germanium (Si_0.5Ge_0.5) alloy nanowire (NW) was studied. Transmission electron microscope imaging with in-situ annealing was conducted at temperatures of 200^oC to 600°C. During rapid formation of Ni germanosilicide, loss of material from from the SiGe NW occurred which led to the formation of a thin Ni germanosilicide filament and eventual void. Energy dispersive X-ray spectroscopy analysis along the SiGe NW before and after annealing determined that Ge atoms tend to out-diffuse from the Ni germanosilicide towards the Ni source in the course of annealing. A model for the Ni germanosilicide formation in SiGe NW is proposed to explain this observation.

Keywords: SiGe, nanowires, germanosilicide.

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Authors: M. Meskinfam , M. S. Sadjadi , H. Jazdarreh

Abstract:

In this study, synthesis of biomemitic patterned nano hydroxyapatite-starch biocomposites using different concentration of starch to evaluate effect of polymer alteration on biocomposites structural properties has been reported. Formation of hydroxyapatite nano particles was confirmed by X-ray diffraction (XRD) and Fourier transform infrared spectroscopy (FT-IR). Size and morphology of the samples were characterized using scanning and transmission electron microscopy (SEM and TEM). It seems that by increasing starch content, the more active site of polymer (oxygen atoms) can be provided for interaction with Ca2+ followed by phosphate and hydroxyl group.

Keywords: Biocomposite, Biomimetic, Nano hydroxyapatite, Starch

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Authors: Hubert Klar

Abstract:

High double excitation of two-electron atoms has been investigated using hyperpherical coordinates within a modified adiabatic expansion technique. This modification creates a novel fictitious force leading to a spontaneous exchange symmetry breaking at high double excitation. The Pauli principle must therefore be regarded as approximation valid only at low excitation energy. Threshold electron scattering from high Rydberg states shows an unexpected time reversal symmetry breaking. At threshold for double escape we discover a broad (few eV) Cooper pair.

Keywords: Correlation, resonances, threshold ionization, Cooper pair.

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Authors: Sie-Tiong Ha, Teck-Leong Lee, Yip-Foo Win, Siew-Ling Lee, Guan-Yeow Yeap

Abstract:

A homologous series of aromatic esters, 4-nalkanoyloxybenzylidene- 4--bromoanilines, nABBA, consisting of two 1,4-disubstituted phenyl cores and a Schiff base central linkage was synthesized. All the members can be differed by the number of carbon atoms at terminal alkanoyloxy chain (CnH2n-1COO-, n = 2, 6, 18). The molecular structure of nABBA was confirmed with infrared spectroscopy, nuclear magnetic resonance (NMR) spectroscopy and electron-ionization mass (EI-MS) spectrometry. Mesomorphic properties were studied using differential scanning calorimetry and polarizing optical microscopy.

Keywords: Liquid Crystals, Schiff base, Smectic, Mesomorphic

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Authors: C. Y. Chen, C. C. Chen, J. S. Lin

Abstract:

The microstructure characterization of tempered nanocrystalline bainitic steel is investigated in the present study. It is found that two types of plastic relaxation, dislocation debris and nanotwin, occurs in the displacive transformation due to relatively low transformation temperature and high carbon content. Because most carbon atoms trap in the dislocation, high dislocation density can be sustained during the tempering process. More carbides only can be found in the high tempered temperature due to intense recovery progression.

Keywords: Nanostructure Bainitic Steel, Tempered, TEM, Nano-Twin, Dislocation Debris, Accommodation.

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Authors: Joon Ho Kim, Duck Su Kim, Tae Kwon Ha

Abstract:

Aluminum/Copper clad sheet has been fabricated using asymmetric extrusion method, which caused severe shear deformation between Al and Cu plate to easily bond to each other. Interfacial microstructure and mechanical properties of Al/Cu clad were studied by scanning electron microscope equipped with energy dispersive X-ray detector, micro-hardness, and tension tests. The asymmetric extrusion bonding was very effective to provide a good interface for atoms diffusion during subsequent annealing. The strength of bonding was higher with the increasing extrusion ratio.

Keywords: Aluminum/Copper clad sheet, Asymmetric extrusion, Interfacial microstructure, Annealing, Tensile test.

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Authors: Henri El Zakhem, Christina Romanos, Charlie Bakhos, Hassan Chahal, Jessica Koura

Abstract:

Squalene is a valuable component of the oil composed of 30 carbon atoms and is mainly used for cosmetic materials. The main concern of this article is to study the Squalene composition in the Lebanese olive oil and to compare it with foreign oil results. To our knowledge, extraction of Squalene from the Lebanese olive oil has not been conducted before. Three different techniques were studied and experiments were performed on three brands of olive oil, Al Wadi Al Akhdar, Virgo Bio and Boulos. The techniques performed are the Fractional Crystallization, the Soxhlet and the Esterification. By comparing the results, it is found that the Lebanese oil contains squalene and Soxhlet method is the most effective between the three methods extracting about 6.5E-04 grams of Squalene per grams of olive oil.

Keywords: Squalene, extraction, crystallization, Soxhlet.‎

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Authors: A.T.Z. Mahamat, A.M. A Rani, Patthi Husain

Abstract:

Copper based composites reinforced with WC and Ti particles were prepared using planetary ball-mill. The experiment was designed by using Taguchi technique and milling was carried out in an air for several hours. The powder was characterized before and after milling using the SEM, TEM and X-ray for microstructure and for possible new phases. Microstructures show that milled particles size and reduction in particle size depend on many parameters. The distance d between planes of atoms estimated from X-ray powder diffraction data and TEM image. X-ray diffraction patterns of the milled powder did not show clearly any new peak or energy shift, but the TEM images show a significant change in crystalline structure of corporate on titanium in the composites.

Keywords: ball milling, microstructures, titanium, tungstencarbides, X-ray

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Authors: N. I. Kargin, G. K. Safaraliev, A. S. Gusev, A. O. Sultanov, N. V. Siglovaya, S. M. Ryndya, A. A. Timofeev

Abstract:

In this paper, an experimental and theoretical study of the processes of mesoporous silicon carbonization during the formation of buffer layers for the subsequent epitaxy of 3C-SiC films and related wide-band-gap semiconductors is performed. Experimental samples were obtained by the method of chemical vapor deposition and investigated by scanning electron microscopy. Analytic expressions were obtained for the effective diffusion factor and carbon atoms diffusion length in a porous system. The proposed model takes into account the processes of Knudsen diffusion, coagulation and overgrowing of pores during the formation of a silicon carbide layer.

Keywords: Silicon carbide, porous silicon, carbonization, electrochemical etching, diffusion.

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Authors: M. Kalbac, T. Verhagen, K. Drogowska, J. Vejpravova

Abstract:

One- and two-dimensional carbon nanostructures with sp2 hybridization of carbon atoms (single walled carbon nanotubes and graphene) are promising materials in future electronic and spintronics devices due to specific character of their electronic structure. In this paper we present a comparative study of graphene and single-wall carbon nanotubes by Raman spectro-microscopy in strong magnetic field. This unique method allows to study changes in electronic band structure of the two types of carbon nanostructures induced by a strong magnetic field.

Keywords: Carbon nanostructures, magnetic field, Raman spectroscopy.

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Authors: Maziar Noei

Abstract:

Adsorption of a boron nitride nanotube (BNNT) was examined toward ethylacetylene (C4H6) molecule by using density functional theory (DFT) calculations at the B3LYP/6-31G (d) level, and it was found that the adsorption energy (Ead) of ethylacetylene the pristine nanotubes is about -1.60kcal/mol. But when nanotube has been doped with Si and Al atoms, the adsorption energy of ethylacetylene molecule was increased. Calculation showed that when the nanotube is doping by Al, the adsorption energy is about - 24.19kcal/mol and also the amount of HOMO/LUMO energy gap (Eg) will reduce significantly. Boron nitride nanotube is a suitable adsorbent for ethylacetylene and can be used in separation processes ethylacetylene. It is seem that nanotube (BNNT) is a suitable semiconductor after doping, and the doped BNNT in the presence of ethylacetylene an electrical signal is generating directly and therefore can potentially be used for ethylacetylene sensors.

Keywords: Sensor, Nanotube, DFT, Ethylacetylene.

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Authors: J. Davoodi , J. Moradi

Abstract:

The aim of this research was to calculate the mechanical properties of Pd3Rh and PdRh3 ordered alloys. The molecular dynamics (MD) simulation technique was used to obtain temperature dependence of the energy, the Yong modulus, the shear modulus, the bulk modulus, Poisson-s ratio and the elastic stiffness constants at the isobaric-isothermal (NPT) ensemble in the range of 100-325 K. The interatomic potential energy and force on atoms were calculated by Quantum Sutton-Chen (Q-SC) many body potential. Our MD simulation results show the effect of temperature on the cohesive energy and mechanical properties of Pd3Rh as well as PdRh3 alloys. Our computed results show good agreement with the experimental results where they have been available.

Keywords: Pd-Rh alloy; Mechanical properties; Moleculardynamics simulation

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Authors: R. O. Ocaya, J. J. Terblans

Abstract:

The laws of Newtonian mechanics allow ab-initio molecular dynamics to model and simulate particle trajectories in material science by defining a differentiable potential function. This paper discusses some considerations for the coding of ab-initio programs for simulation on a standalone computer and illustrates the approach by C language codes in the context of embedded metallic atoms in the face-centred cubic structure. The algorithms use velocity-time integration to determine particle parameter evolution for up to several thousands of particles in a thermodynamical ensemble. Such functions are reusable and can be placed in a redistributable header library file. While there are both commercial and free packages available, their heuristic nature prevents dissection. In addition, developing own codes has the obvious advantage of teaching techniques applicable to new problems.

Keywords: C-language, molecular dynamics, simulation, embedded atom method.

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