Trends in elasticity and electronic structure of 5d transition metal diborides: first-principles calculations

We investigate the cohesive energy, heat of formation, elastic constant and electronic band structure of transition metal diborides TMB2 (TM = Hf, Ta, W, Re, Os and Ir, Pt) in the Pmmn space group using the ab initio pseudopotential total energy method. Our calculations indicate that there is a relationship between elastic constant and valence electron concentration (VEC): the bulk modulus and shear modulus achieve their maximum when the VEC is in the range of 6.8-7.2. In addition, trends in the elastic constant are well explained in terms of electronic band structure analysis, e.g., occupation of valence electrons in states near the Fermi level, which determines the cohesive energy and elastic properties. The maximum in bulk modulus and shear modulus is attributed to the nearly complete filling of TM d-B p bonding states without filling the antibonding states. On the basis of the observed relationship, we predict that alloying W and Re in the orthorhombic structure OsB2 might be harder than alloying the Ir element. Indeed, the further calculations confirmed this expectation.

Studies on the fusion heat of poly(ether ether ketone ketone)-poly(ether biphenyl ether ketone ketone) copolymers

On the basis of DSC measurements, the Delta H-f(0) values of the fusion heat for PEEKK-PEBEKK copolymers with various biphenyl contents were obtained by using thermodynamics statistical theory proposed by Flory and graphical method of the specific volume-fusion heat. The results reveal that Delta H-f(0) values determined by these two methods for PEEKK-PEBEKK copolymers with various biphenyl content are nearly the same, and that Delta H-f(0) values are closely dependent on biphenyl content. Delta H-f(0) value is minimum at n(B)=0.35.

Hydrogeochemistry of formation water in relation to overpressures and fluid flow in the Qikou Depression of the Bohai bay basin, China

The Qikou Depression is the largest hydrocarbon bearing depression in the western part of the Bohai bay basin, dominated by fan delta and lacustrine strata with volcanic and volcaniclastic rocks. In this study, the formation pressures and hydrochemistry of the formation water in the Qikou depression are investigated. It is found that a significant overpressure occurs in the Dongying (Ed) Formation and the first member (Est), the second member (Es2), the third member (Es3) of the Shahejie Formation. The pressure coefficients commonly range from 1.2 to 1.6 with the highest pressure coefficient being 1.7. The analysis of hydrochemistry data shows that the whole depression is dominated by NaHCO3 water type. The concentration of total dissolved solid (TDS) ranges from 2.13 to 53.16 g/L and shows a distinct vertical variation of salinity and ion ratios. High salinity water (TDS> 10 g/L) occurs below a depth of 2500 m, which coincides with the presence of the overpressured system. However, the increasing trend of TDS is diminished below 3500 m because the generation of organic acids in Qikou Depression is inhibited in the presence of overpressure. The analysis of the relationship among different ions indicates that the present-day characteristics of the formation water result from the albitization of feldspar and the dissolution of sodium-rich silicate minerals and halite in the different hydrochemical and pressure systems. (C) 2009 Elsevier B.V. All rights reserved.

Standing electron plasma wave mechanism of void array formation inside glass by femtosecond laser irradiation

We investigate the mechanism of formation of periodic void arrays inside fused silica and BK7 glass irradiated by a tightly focused femtosecond (fs) laser beam. Our results show that the period of each void array is not uniform along the laser propagation direction, and the average period of the void array decreases with increasing pulse number and pulse energy. We propose a mechanism in which a standing electron plasma wave created by the interference of a fs-laser-driven electron wave and its reflected wave is responsible for the formation of the periodic void arrays.

Combined Effects of Hot Curing Conditions and Reaction Heat on Rubber Vulcanization Efficiency and Vulcanizate Uniformity

A mathematical model of the chemical kinetics of silicone rubber Vulcanization is developed, with the thermal effects being computed using the increment method, and the hot Vulcanization process estimated with the finite element method. The results show that the reaction heat of rubber vulcanization is important for energy saving, and that a proper curing medium temperature is important when considering both vulcanization efficiency and vulcanizate uniformity. The results also indicate that increases in the forced convective heat transfer coefficient have no significant effect above a certain level. The validity of the numerical model is indirectly proven by comparison with existing data.

Effective descriptions of molecular structures and the quantitative structure - Activity relationship studies

In this research. we found CoMFA alone could not obtain sufficiently a strong equation to allow confident prediction for aminobenzenes. When some other parameter. such as heat of molecular formation of the compounds, was introduced into the CoMFA model, the results Were improved greatly. It gives us a hint that a better description for molecular structures will yield a better prediction model, and this hint challenged us to look for another method-the projection areas of molecules in 3D space for 3D-QSAR. It is surprising that much better results than that obtained by using CoMFA Were achieved. Besides the CoMFA analysis. multiregression analysis and neural network methods for building the models were used in this paper.

Radiation effects on the immiscible polymer blend of nylon1010 and high-impact polystyrene (HIPS) I: Gel/dose curves, mathematical expectation theorem and thermal behaviour

This paper studies the radiation properties of the immiscible blend of nylon1010 and HIPS. The gel fraction increased with increasing radiation dose. The network was found mostly in nylon1010, the networks were also found in both nylon1010 and HIPS when the dose reaches 0.85 MGy or more. We used the Charleby-Pinner equation and the modified Zhang-Sun-Qian equation to simulate the relationship with the dose and the sol fraction. The latter equation fits well with these polymer blends and the relationship used by it showed better linearity than the one by the Charleby-Pinner equation. We also studied the conditions of formation of the network by the mathematical expectation theorem for the binary system. Thermal properties of polymer blend were observed by DSC curves. The crystallization temperature decreases with increasing dose because the cross-linking reaction inhibited the crystallization procession and destroyed the crystals. The melting temperature also reduced with increasing radiation dose. The dual melting peak gradually shifted to single peak and the high melting peak disappeared at high radiation dose. However, the radiation-induced crystallization was observed by the heat of fusion increasing at low radiation dose. On the other hand, the crystal will be damaged by radiation. A similar conclusion may be drawn by the DSC traces when the polymer blends were crystallized. When the radiation dose increases, the heat of fusion reduces dramatically and so does the heat of crystallization. (C) 1999 Elsevier Science Ltd. All rights reserved.

ELECTROCHEMICAL FORMATION OF NI-Y INTERMETALLIC COMPOUND LAYER IN MOLTEN CHLORIDE

The reduction of Y(III) ions in molten chloride is known to be a one-step three electron reaction [1, 2, 3], but a voltammogram of YCl3 in molten LiCl-KCl-NaCl at a nickel electrode shows at least two reduction peaks of Y(III) ions, indicating the possibility of formation of Ni-Y intermetallic compounds. Using a galvanostatic electrolysis method, samples were prepared at several current densities at 450, 500, 600 and 700-degrees-C, respectively, and were identified with X-ray diffraction (XRD) and electron probe microanalysis (EPMA) methods. The results show that Ni2Y, Ni2Y3 and NiY can be produced by electrolysis and Ni2Y is found to be the predominant Ni-Y intermetallic compound under the experimental conditions. Nickel appears to diffuse in Ni2Y faster than yttrium, and the diffusion process is the rate determining step during Ni2Y formation.

Low temperature specific heat and thermal stability of Fe-B ultrafine amorphous alloy particles

Fe-B ultrafine amorphous alloy particles (UFAAP) were prepared by chemical reduction of Fe3+ with NaBHO4 and confirmed to be ultrafine amorphous particles by transmission electron microscopy and X-ray diffraction. The specific heat of the sample was measured by a high precision adiabatic calorimeter, and a differential scanning calorimeter was used for thermal stability analysis. A topological structure of Fe-B atoms is proposed to explain two crystallization peaks and a melting peak observed at T=600, 868 and 1645 K, respectively.

Anomalous Thermal Stability of Nd-Fe-Co-Al Bulk Metallic Glass

The thermal stability of Nd60Fe20Co10Al10 bulk metallic glass (BMG) has been studied by differential scanning calorimetry (DSC), dynamic mechanical thermal analysis (DMTA), isochronal dilatation and compression tests. The results show that the glass transition of the BMG takes place quite gradually between about 460 and 650 K at a heating rate of 0.17 K/s. Several transformation processes are observed during continuous heating with the first crystallization process beginning at about 460 K, while massive crystallization takes place near the solidus temperature of the alloy. The positive heat of mixing between the two major constituents, Nd and Fe, and, consequently, a highly inhomogeneous composition of the attained amorphous phase are responsible for the anomalous thermal stability in this system. (C) 2002 Acta Materialia Inc. Published by Elsevier Science Ltd. All rights reserved.

A Lennard-Jones Embedded-Atom Potential and Its Application to the Study of Melting

The nearest-neighbour Lennard-Jones potential from the embedded-atom method is extended to a form that includes more than nearest neighbours. The model has been applied to study melting with molecular dynamics. The calculated melting point, fractional volume change on melting, heat of fusion and linear coefficients of thermal expansion are in good agreement with experimental data. We have found that the second and third neighbours influence the melting point distinctly.

Surface-induced melting of metal nanoclusters

We investigate the size effect on melting of metal nanoclusters by molecular dynamics simulation and thermo dynamic theory based on Kofman's melt model. By the minimization of the free energy of metal nanoclusters with respect to the thickness of the surface liquid layer, it has been found that the nanoclusters of the same metal have the same premelting temperature T-pre = T-0 - T-0(gamma(su) - gamma(lv) - gamma(sl))/(rhoLxi) (T-0 is the melting point of bulk metal, gamma(sv) the solid-vapour interfacial free energy, gamma(sl) the liquid-vapour interfacial free energy, gamma(sl),l the solid-liquid interfacial free energy, p the density of metal, L the latent heat of bulk metal, and xi the characteristic length of surface-interface interaction) to be independent of the size of nanoclusters, so that the characteristic length of a metal can be obtained easily by T-pre, which can be obtained by experiments or molecular dynamics (MD) simulations. The premelting temperature T-pre of Cu is obtained by AID simulations, then xi is obtained. The melting point T-cm is further predicted by free energy analysis and is in good agreement with the result of our MD simulations. We also predict the maximum premelting-liquid width of Cu nanoclusters with various sizes and the critical size, below which there is no premelting.

GENOTOXIC EFFECTS OF LINEAR ALKYL BENZENE SULFONATE, SODIUM PENTACHLOROPHENATE AND DICHROMATE ON TETRAHYMENA-PYRIFORMIS

DNA in macro- and micronuclei of Tetrahymena pyriformis treated with linear alkyl benzene sulfonate (LAS) and sodium pentachlorophenate (PCP-Na) were determined by microspectrophotometry. The effects on rate of formation of macronuclear DNA extrusion bodies were also studied. We found DNA content of micronuclei in 0.14 ppm LAS and 0.9 ppb PCP-Na was lower than in that of the control, and LAS was able to increase the formation rate of macronuclear DNA extrusion bodies (the formation rate was 54% in 11.3 ppm LAS and 25.6% in 16.7 ppm dichromate). We concluded that 0.14 ppm LAS (below the maximum acceptable toxicant concentration) was genotoxic, whereas 0.014 ppm LAS was not. Dichromate 0.05 ppm and 0.9 ppb PCP-Na, equal to and below the maximum acceptable toxicant concentration, respectively, were potentially genetoxic.

Thermodynamic properties of Cu-3(CO3)(2)(OH)(2) and the spin-1/2 distorted diamond Heisenberg chain

The thermodynamic properties of the spin-1/2 diamond quantum Heisenberg chain model have been investigated by means of the transfer matrix renormalization group (TMRG) method. Considering different crystal structures, by changing the interactions among different spins and the external magnetic fields, we first investigate the magnetic susceptibility, magnetization, and specific heat of the distorted diamond chain as a model of ferrimagnetic spin systems. The susceptibility and the specific heat show different features for different ferromagnetic (F) and antiferromagnetic (AF) interactions and different magnetic fields. A 1/3 magnetization plateau is observed at low temperature in a magnetization curve. Then, we discuss the theoretical mechanism of the double-peak structure of the magnetic susceptibility and the three-peak structure of the specific heat of the compound Cu-3(CO3)(2)(OH)(2), on which an elegant measurement was performed by Kikuchi [Phys. Rev. Lett. 94, 227201 (2005)]. Our computed results are consistent with the main characteristics of the experimental data. Meanwhile, we find that the double-peak structure of susceptibility can be found in several different kinds of spin interactions in the diamond chain. Moreover, a three-peak behavior is observed in the TMRG results of magnetic susceptibility. In addition, we perform calculations relevant for some experiments and explain the characteristics of these materials. (c) 2007 American Institute of Physics.

Characterization of CdSe and CdSe/CdS core/shell nanoclusters synthesized in aqueous solution

CdSe nanoclusters overcoated with CdS shell were prepared with macapoacetic acid as stabilizer. The optical properties of CdSe nanoclusters and the influence of CdS shell on the electronic structures of CdSe cores were studied by optical absorption, photoluminescence (PL) and photoluminescence excitation (PLE) spectroscopies. Based on PL and PLE results and the theoretical calculation on fine structure of bandedge exciton, a model of formation of excimer within the small clusters was proposed to explain the large Stokes shift of luminescence from absorption edge observed in PL results. (C) 2000 Elsevier Science B.V. All rights reserved.