Dislocations in the crystallites of nanocrystalline alpha-Fe - A molecular dynamics study

Molecular dynamics simulations are carried out in order to study the atomic structure of crystalline component, of nanocrystalline alpha-Fe when it is consolidated from small grains. A two-dimensional computational block is used to simulate the consolidation process. All the preset dislocations in the original grains glide out of them in the consolidation process, but new dislocations can generate when the grain size is large enough. It shows that dislocations exist in the consolidated material rather than in the original grains. Whether dislocations exist in the crystalline component of the resultant model nana-material depends upon grain size. The critical value of grain size for dislocation generation appears to be about 9 nm. This result agrees with experiments qualitatively.

Exchange energy shifts under dense plasma conditions

The variation of the energy interval between the intercombination line ( 1s2p(P-3(1))-> 1s(2)) and the resonance line ( 1s2p(P-1(1))-> 1s(2)) of He-like aluminium with plasma density and temperature is investigated. Since such energy interval is equivalent to the exchange energy of the state 1s2p(P-3(1)), we consider the dependence of this energy shift on the plasma environment. It was found that the shifts of exchange energy increase ( decrease) with the increase of electron density ( electron temperature), and the shifts of exchange energy become more sensitive to the electron density as the electron temperature decreases, i. e. in the strongly coupled plasma regime. An approximately linear relation is found between the shifts of exchange energy and the electron density. The results show that dense plasma effects are very important for the simulation of the spectral fine structure. The relative shifts between the intercombination ( 1s2p(P-3(1))-> 1s(2)) and the resonance line ( 1s2p(P-1(1))-> 1s(2)) are discussed for diagnostic applications.

Control of wettability of carbon nanotube array by reversible dry oxidation for superhydrophobic coating and supercapacitor applications

In this thesis, dry chemical modification methods involving UV/ozone, oxygen plasma, and vacuum annealing treatments are explored to precisely control the wettability of CNT arrays. By varying the exposure time of these treatments the surface concentration of oxygenated groups adsorbed on the CNT arrays can be controlled. CNT arrays with very low amount of oxygenated groups exhibit a superhydrophobic behavior. In addition to their extremely high static contact angle, they cannot be dispersed in DI water and their impedance in aqueous electrolytes is extremely high. These arrays have an extreme water repellency capability such that a water droplet will bounce off of their surface upon impact and a thin film of air is formed on their surface as they are immersed in a deep pool of water. In contrast, CNT arrays with very high surface concentration of oxygenated functional groups exhibit an extreme hydrophilic behavior. In addition to their extremely low static contact angle, they can be dispersed easily in DI water and their impedance in aqueous electrolytes is tremendously low. Since the bulk structure of the CNT arrays are preserved during the UV/ozone, oxygen plasma, and vacuum annealing treatments, all CNT arrays can be repeatedly switched between superhydrophilic and superhydrophobic, as long as their O/C ratio is kept below 18%.

The effect of oxidation using UV/ozone and oxygen plasma treatments is highly reversible as long as the O/C ratio of the CNT arrays is kept below 18%. At O/C ratios higher than 18%, the effect of oxidation is no longer reversible. This irreversible oxidation is caused by irreversible changes to the CNT atomic structure during the oxidation process. During the oxidation process, CNT arrays undergo three different processes. For CNT arrays with O/C ratios lower than 40%, the oxidation process results in the functionalization of CNT outer walls by oxygenated groups. Although this functionalization process introduces defects, vacancies and micropores opening, the graphitic structure of the CNT is still largely intact. For CNT arrays with O/C ratios between 40% and 45%, the oxidation process results in the etching of CNT outer walls. This etching process introduces large scale defects and holes that can be obviously seen under TEM at high magnification. Most of these holes are found to be several layers deep and, in some cases, a large portion of the CNT side walls are cut open. For CNT arrays with O/C ratios higher than 45%, the oxidation process results in the exfoliation of the CNT walls and amorphization of the remaining CNT structure. This amorphization process can be implied from the disappearance of C-C sp2 peak in the XPS spectra associated with the pi-bond network.

The impact behavior of water droplet impinging on superhydrophobic CNT arrays in a low viscosity regime is investigated for the first time. Here, the experimental data are presented in the form of several important impact behavior characteristics including critical Weber number, volume ratio, restitution coefficient, and maximum spreading diameter. As observed experimentally, three different impact regimes are identified while another impact regime is proposed. These regimes are partitioned by three critical Weber numbers, two of which are experimentally observed. The volume ratio between the primary and the secondary droplets is found to decrease with the increase of Weber number in all impact regimes other than the first one. In the first impact regime, this is found to be independent of Weber number since the droplet remains intact during and subsequent to the impingement. Experimental data show that the coefficient of restitution decreases with the increase of Weber number in all impact regimes. The rate of decrease of the coefficient of restitution in the high Weber number regime is found to be higher than that in the low and moderate Weber number. Experimental data also show that the maximum spreading factor increases with the increase of Weber number in all impact regimes. The rate of increase of the maximum spreading factor in the high Weber number regime is found to be higher than that in the low and moderate Weber number. Phenomenological approximations and interpretations of the experimental data, as well as brief comparisons to the previously proposed scaling laws, are shown here.

Dry oxidation methods are used for the first time to characterize the influence of oxidation on the capacitive behavior of CNT array EDLCs. The capacitive behavior of CNT array EDLCs can be tailored by varying their oxygen content, represented by their O/C ratio. The specific capacitance of these CNT arrays increases with the increase of their oxygen content in both KOH and Et4NBF4/PC electrolytes. As a result, their gravimetric energy density increases with the increase of their oxygen content. However, their gravimetric power density decreases with the increase of their oxygen content. The optimally oxidized CNT arrays are able to withstand more than 35,000 charge/discharge cycles in Et4NBF4/PC at a current density of 5 A/g while only losing 10% of their original capacitance.

Regulation of mitochondrial division by the Drp1 receptors

Mitochondria can remodel their membranes by fusing or dividing. These processes are required for the proper development and viability of multicellular organisms. At the cellular level, fusion is important for mitochondrial Ca2+ homeostasis, mitochondrial DNA maintenance, mitochondrial membrane potential, and respiration. Mitochondrial division, which is better known as fission, is important for apoptosis, mitophagy, and for the proper allocation of mitochondria to daughter cells during cellular division.

The functions of proteins involved in fission have been best characterized in the yeast model organism Sarccharomyces cerevisiae. Mitochondrial fission in mammals has some similarities. In both systems, a cytosolic dynamin-like protein, called Dnm1 in yeast and Drp1 in mammals, must be recruited to the mitochondrial surface and polymerized to promote membrane division. Recruitment of yeast Dnm1 requires only one mitochondrial outer membrane protein, named Fis1. Fis1 is conserved in mammals, but its importance for Drp1 recruitment is minor. In mammals, three other receptor proteins—Mff, MiD49, and MiD51—play a major role in recruiting Drp1 to mitochondria. Why mammals require three additional receptors, and whether they function together or separately, are fundamental questions for understanding the mechanism of mitochondrial fission in mammals.

We have determined that Mff, MiD49, or MiD51 can function independently of one another to recruit Drp1 to mitochondria. Fis1 plays a minor role in Drp1 recruitment, suggesting that the emergence of these additional receptors has replaced the system used by yeast. Additionally, we found that Fis1/Mff and the MiDs regulate Drp1 activity differentially. Fis1 and Mff promote constitutive mitochondrial fission, whereas the MiDs activate recruited Drp1 only during loss of respiration.

To better understand the function of the MiDs, we have determined the atomic structure of the cytoplasmic domain of MiD51, and performed a structure-function analysis of MiD49 based on its homology to MiD51. MiD51 adopts a nucleotidyl transferase fold, and binds ADP as a co-factor that is essential for its function. Both MiDs contain a loop segment that is not present in other nucleotidyl transferase proteins, and this loop is used to interact with Drp1 and to recruit it to mitochondria.

Ti：LiAlO2新型晶体的结构分析

通过研究提拉法生长的掺杂Ti浓度为0.2at%的LiAlO2晶体吸收光谱,荧光光谱和红外光谱,来分析此新型晶体的结构.分析发现光谱中仅出现了四价Ti离子的196nm的特征吸收峰,用235nm光激发得到384nm的特征发射峰;针对吸收光谱中660-820nm出现的四个弱小吸收峰提出了一个色心模型,从而解释了空气和富Li气氛处理后吸收峰消失的现象;对比纯LiAlO2晶体的红外光谱发现,Ti的掺入仅影响了[AlO4]键强,而[LiO4]及相关键强几乎不变;结合ICP测试估算出直径50mm,厚1mm的Ti：LiA

InAs0.3Sb0.7 films grown on (100) GaSb substrates with a buffer layer by liquid-phase epitaxy

The growth of InAsxSb1-x films on (100) GaSb substrates by liquid-phase epitaxy (LPE) has been investigated and epitaxial InAs0.3Sb0.7 films with InAs0.9Sb0.09 buffer layers have been successfully obtained. The low X-ray rocking curve FHWM values of InAs0.3Sb0.7 layer shows the high quality of crystal-orientation structure. Hall measurements show that the highest electron mobility in the samples obtained is 2.9 x 10(4) cm(2) V-1 s(-1) and the carrier density is 2.78 x 10(16)cm(-3) at room temperature (RT). The In As0.3Sb0.7 films grown on (10 0) GaSb substrates exhibit excellent optical performance with a cut-off wavelength of 12 mu m. (c) 2007 Elsevier B.V. All rights reserved.

The structures and transformations on Si(113) surface

The surface structures of the Si(113)-(1 X 1), Si(113)-(3 X 1) and Si(113)-(3 X 2) have been studied theoretically by means of an ab initio quantum chemical CNDO method. We address not only the importance of the surface energy but also the energy minimization and the barrier height in the different structural conversion. We found that (1) the relaxed Si(113)-(1 X 1) structure. (2) the Si(113)-(3 X 1) close to the Si(113) Ranke (3 X 1)-2 model; (3) the atomic positions of Si(113)-(3 X 2) corrugated arrangement. (C) 1997 Elsevier Science B.V.

Electron diffraction and photoemission studies of clean and water-covered Si(5,5,12) and Si(112) surfaces

The structure of silicon surfaces in the orientation range (113)-(5,5,12)-(337)-(112) has been investigated using high resolution LEED and photoemission both on a spherical and on flat samples. We find that Si(5,5,12) [5.3 degrees from (113) and 0.7 degrees from (937)] is the only stable orientation between (113) and (111) and confirm the result of Baski et al. [Science 269, 1556 (1995)] that it has a 2 x 1 superstructure with a very large unit cell of 7.68 x 53.5 Angstrom(2). Adsorption measurements of water on Si(5,5,12) yield a mobile precursor kinetics with two kinds of regions saturating at 0.25 and 0.15 ML which are related to adsorption on different sites. Using these results, a modified structure model is proposed. Surfaces between (113) and (5,5,12) separate into facets of these two orientations; between (5,5,12) and (112), they separate into (5,5,12) and (111) facets. (337) facets in this range may be considered as defective (5,5,12) facets.

Volt-ampere characteristics, nozzle temperature and thruster performances in a low power argon arcjet

Argon gas with simple atomic structure and favorite arcing stability at low input power was used as the propellant. The thruster with a regeneratively cooled nozzle were tested in a vacuum system capable of keeping the chamber pressure at about 10 Pa at a propellant feeding rate of 5 slm. Arc current, arc voltage, thrust, nozzle temperature and propellant feeding rate were measured in situ simultaneously. Effects of the working parameters such as the propellant feeding rate and arc current on the thruster performances, mainly the produced thrust, specific impulse and thrust efficiency, were examined. The variation of arc volt-ampere characteristics with running time and the effect of nozzle temperature on thruster property are discussed.

Radiative electron capture and subsequent radiative decay in collisions of U89+ ions with N-2

To evaluate the radiative electron capture for the collisions of U89+ ion with N-2, radiative recombination cross sections and the corresponding emitted photon energies are calculated from the ground state 1s(2)2s to 1s(2)2snl(j) (2 <= n <= 9, 0 <= l <= 6) using the newly developed relativistic radiative recombination program RERR06 based on the multiconfiguration Dirac-Fock method. The x-ray spectra for radiative electron capture in the collision have been obtained by convolving the radiative recombination cross sections and the Compton profile of N2. Good agreement is found between the calculated and experimental spectra. In addition, the transition energy levels and probabilities among the 147 levels from the captured 1s(2)2snl(j) have been calculated. From the calculated results, radiative decay cascade processes followed by the radiative electron capture have also been studied with the help of multistep model and coupled rate equations, respectively. The present results not only make us understand the details of the radiative electron captures and the radiative decay cascade spectra in the experiment but also show a more efficient way to obtain the cascade spectra. Finally, the equivalence between the multistep model and coupled rate equations has been shown under a proper condition and the latter can hopefully be extended to investigate other cascade processes.

Electron impact excitation rate coefficients of N II ion

This paper calculates the electron impact excitation rate coefficients from the ground term 2s(2)2p(2) P-3 to the excited terms of the 2s(2)2p(2), 2s2p(3), 2s(2)2p3s, 2s(2)2p3p, and 2s(2)2p3d configurations of N II. In the calculations, rnulticonfiguration Dirac-Fork wave functions have been applied to describe the target-ion states and relativistic distorted-wave calculation has been performed to generate fine-structure collision strengths. The collision strengths are then averaged over a Maxwellian distribution of electron velocities in order to generate the effective collision strengths. The calculated rate coefficients are compared with available experimental and theoretical data, and some good agreements are found for the outer shell electron excitations. But for the inner shell electron excitations there are still some differences between the present calculations and available experiments.

Inorganic glasses, glass-forming liquids and amorphizing solids

Greaves, George; Sen, S., (2007) 'Inorganic glasses, glass-forming liquids and amorphizing solids', Advances in Physics 56(1) pp.1-166 RAE2008

Computational modeling of defects in nanoscale device materials

This PhD thesis concerns the computational modeling of the electronic and atomic structure of point defects in technologically relevant materials. Identifying the atomistic origin of defects observed in the electrical characteristics of electronic devices has been a long-term goal of first-principles methods. First principles simulations are performed in this thesis, consisting of density functional theory (DFT) supplemented with many body perturbation theory (MBPT) methods, of native defects in bulk and slab models of In0.53Ga0.47As. The latter consist of (100) - oriented surfaces passivated with A12O3. Our results indicate that the experimentally extracted midgap interface state density (Dit) peaks are not the result of defects directly at the semiconductor/oxide interface, but originate from defects in a more bulk-like chemical environment. This conclusion is reached by considering the energy of charge transition levels for defects at the interface as a function of distance from the oxide. Our work provides insight into the types of defects responsible for the observed departure from ideal electrical behaviour in III-V metal-oxidesemiconductor (MOS) capacitors. In addition, the formation energetics and electron scattering properties of point defects in carbon nanotubes (CNTs) are studied using DFT in conjunction with Green’s function based techniques. The latter are applied to evaluate the low-temperature, low-bias Landauer conductance spectrum from which mesoscopic transport properties such as the elastic mean free path and localization length of technologically relevant CNT sizes can be estimated from computationally tractable CNT models. Our calculations show that at CNT diameters pertinent to interconnect applications, the 555777 divacancy defect results in increased scattering and hence higher electrical resistance for electron transport near the Fermi level.

A possible model of benzimidazole binding to beta-tubulin disclosed by invoking an inter-domain movement.

Although it is well established that benzimidazole (BZMs) compounds exert their therapeutic effects through binding to helminth beta-tubulin and thus disrupting microtubule-based processes in the parasites, the precise location of the benzimidazole-binding site on the beta-tubulin molecule has yet to be determined. In the present study, we have used previous experimental data as cues to help identify this site. Firstly, benzimidazole resistance has been correlated with a phenylalanine-to-tyrosine substitution at position 200 of Haemonchus contortus beta-tubulin isotype-I. Secondly, site-directed mutagenesis studies, using fungi, have shown that other residues in this region of the protein can influence the interaction of benzimidazoles with beta-tubulin. However, the atomic structure of the alphabeta-tubulin dimer shows that residue 200 and the other implicated residues are buried within the protein. This poses the question: how might benzimidazoles interact with these apparently inaccessible residues? In the present study, we present a mechanism by which those residues generally believed to interact with benzimidazoles may become accessible to the drugs. Furthermore, by docking albendazole-sulphoxide into a modelled H. contortus beta-tubulin molecule we offer a structural explanation for how the mutation conferring benzimidazole resistance in nematodes may act, as well as a possible explanation for the species-specificity of benzimidazole anthelmintics.

Electron impact excitation of Fe XVI: radiative and excitation rates

Aims. In this paper we report calculations for energy levels, radiative rates, collision strengths, and effective collision strengths for transitions in Fe XVI. Methods. For energy levels and radiative rates we have used the General purpose Relativistic Atomic Structure Package ( grasp), and for the compuations of collision strengths the Dirac Atomic R-matrix Code (darc) has been adopted. Results. Energies for the lowest 39 levels among the n