Calculations of bond dissociation energies and dipole moments in energetic materials using density-functional methods

We compare the effectiveness of six exchange/correlation functional combinations (Becke/Lee, Yang and Parr; Becke-3/Lee, Yang and Parr; Becke/Perdew-Wang 91; Becke-3/Perdew-Wang 91; Becke/Perdew 86; Becke-3/Perdew 86) for computing C-N, O-O and N-NO2 dissociation energies and dipole moments of five compounds. The studied compounds are hexabydro-1,3,5-trinitro-1,3,5-triazine (RDX), dimethylnitramine, cyanogen, nitromethane and ozone. The Becke-3/Perdew 86 in conjunction with 6-31G

Exploration on enhancing innovation capability of functional information materials in China

The present status and future prospects of functional information materials, mainly focusing on semiconductor microstructural materials, are introduced first in this paper. Then a brief discussion how to enhance the academic level and innovation capability of research and development of functional information materials in China are made. Finally the main problems concerning the studies of materials science and technology are analyzed, and possible measures for promoting its development are proposed.

Exploration on enhancing innovation capability of functional information materials in China

The present status and future prospects of functional information materials, mainly focusing on semiconductor microstructural materials, are introduced first in this paper. Then a brief discussion how to enhance the academic level and innovation capability of research and development of functional information materials in China are made. Finally the main problems concerning the studies of materials science and technology are analyzed, and possible measures for promoting its development are proposed.

Revelation of a Functional Dependence of the Sum of Two Uniaxial Strengths/Hardness on Elastic Work/Total Work of Indentation

Dimensional and finite element analyses were used to analyze the relationship between the mechanical properties and instrumented indentation response of materials. Results revealed the existence of a functional dependence of (engineering yield strength sigma(E,y) + engineering tensile strength sigma(E,b))/Oliver & Pharr hardness on the ratio of reversible elastic work to total work obtained from an indentation test. The relationship links up the Oliver & Pharr hardness with the material strengths, although the Oliver & Pharr hardness may deviate from the true hardness when sinking in or piling up occurs. The functional relationship can further be used to estimate the SUM sigma(E,y) + sigma(E,b) according to the data of an instrumented indentation test. The sigma(E,y) + sigma(E,b) value better reflects the strength of a material compared to the hardness value alone. The method was shown to be effective when applied to aluminum alloys. The relationship can further be used to estimate the fatigue limits, which are usually obtained from macroscopic fatigue tests in different modes.

Study Of The Damage-Induced Anisotropy Of Quasi-Brittle Materials Using The Component Assembling Model

Damage-induced anisotropy of quasi-brittle materials is investigated using component assembling model in this study. Damage-induced anisotropy is one significant character of quasi-brittle materials coupled with nonlinearity and strain softening. Formulation of such complicated phenomena is a difficult problem till now. The present model is based on the component assembling concept, where constitutive equations of materials are formed by means of assembling two kinds of components' response functions. These two kinds of components, orientational and volumetric ones, are abstracted based on pair-functional potentials and the Cauchy - Born rule. Moreover, macroscopic damage of quasi-brittle materials can be reflected by stiffness changing of orientational components, which represent grouped atomic bonds along discrete directions. Simultaneously, anisotropic characters are captured by the naturally directional property of the orientational component. Initial damage surface in the axial-shear stress space is calculated and analyzed. Furthermore, the anisotropic quasi-brittle damage behaviors of concrete under uniaxial, proportional, and nonproportional combined loading are analyzed to elucidate the utility and limitations of the present damage model. The numerical results show good agreement with the experimental data and predicted results of the classical anisotropic damage models.

Digitized Processing Track Generation of a Computer Integrated Multi-Functional 5-Axis Laser Processing System

Based on the computer integrated and flexible laser processing system, an intelligent measuring sub-system was developed. A novel model has been built up to compensate the deviations of the main frame-structure, and a new 3-D laser tracker system is applied to adjust the accuracy of the system. To analyze the characteristic of all kind surfaces of automobile outer penal moulds and dies, classification of types of the surface、brim and ridge(or vale) area to be measured and processed has been established, resulting in one of the main processing functions of the laser processing system. According to different type of surfaces, a 2-D adaptive measuring method based on B?zier curve was developed; furthermore a 3-D adaptive measuring method based on Spline curve was also developed. According to the laser materials processing characteristics and data characteristics, necessary methods have been developed to generate processing tracks, they are explained in details. Measuring experiments and laser processing experiments were carried out to testify the above mentioned methods, which have been applied in the computer integrated and flexible laser processing system developed by the Institute of Mechanics, CAS.

Study of the damage-induced anisotropy of quasi-brittle materials using the component assembling model

Damage-induced anisotropy of quasi-brittle materials is investigated using component assembling model in this study. Damage-induced anisotropy is one significant character of quasi-brittle materials coupled with nonlinearity and strain softening. Formulation of such complicated phenomena is a difficult problem till now. The present model is based on the component assembling concept, where constitutive equations of materials are formed by means of assembling two kinds of components' response functions. These two kinds of components, orientational and volumetric ones, are abstracted based on pair-functional potentials and the Cauchy - Born rule. Moreover, macroscopic damage of quasi-brittle materials can be reflected by stiffness changing of orientational components, which represent grouped atomic bonds along discrete directions. Simultaneously, anisotropic characters are captured by the naturally directional property of the orientational component. Initial damage surface in the axial-shear stress space is calculated and analyzed. Furthermore, the anisotropic quasi-brittle damage behaviors of concrete under uniaxial, proportional, and nonproportional combined loading are analyzed to elucidate the utility and limitations of the present damage model. The numerical results show good agreement with the experimental data and predicted results of the classical anisotropic damage models.

Fabrication of nanoscale metallic air-bridges by introducing a SiO2 sacrificial layer

A new method to fabricate nanoscale metallic air-bridges has been investigated. The pillar patterns of the air-bridge were defined on a SiO2, sacrificial layer by electron-beam lithography combined with inductively coupled plasma etching. Thereafter, the span (suspended part between the pillars) patterns were defined with a second electron-beam exposure on a PMMA/PMMA-MAA resist system. The fabrication process was completed by subsequent metal electron-beam evaporation, lift-off in acetone, and removal of the sacrificial layer in a buffered hydrofluoric (HF) solution. Air-bridges with two different geometries (line-shaped and cross-shaped) were studied in detail. The narrowest width of the air-bridges was around 200 nm, and the typical length of the air-bridges was 2-5 mu m. The advantages of our method are the simplicity of carrying out electron-beam exposure with good reproducibility and the capability of more accurate control of the pillar sizes and shapes of the air-bridge. (C) 2007 Elsevier Ltd. All rights reserved.

Assembly of side-functional monomers with inorganic nanometer particles

Monomers of methacrylate with various pi -conjugated pendants were designed and prepared in our laboratory, The monomer with suitable end-group was successfully assembled with nano-scale inorganic particles to form an orderly-aligned structure that showed special optical properties, both absorption and emission band were much red-shifted compared with the monomer, A new type of organic/inorganic hybrid materials was obtained by in situ polymerization of the assembly, The hybrid materials could also show special optical properties as the assembly, This might open a new route to tune the emission color.

Interface energy and its influence on interface fracture between metal and ceramic thin films in nanoscale

A theoretical model about the size-dependent interface energy between two thin films with different materials is developed by considering the chemical bonding contribution based on the thermodynamic expressions and the structure strain contribution based on the mechanical characteristics. The interface energy decreases with reducing thickness of thin films, and is determined by such available thermodynamic and mechanical parameters as the melting entropy, the melting enthalpy, the shear modulus of two materials, etc. The predicted interface energies of some metal/MgO and metal/Al2O3 interfaces based on the model are consistent with the results based on the molecular mechanics calculation. Furthermore, the interface fracture properties of Ag/MgO and Ni/Al2O3 based on the atomistic simulation are further compared with each other. The fracture strength and the toughness of the interface with the smaller structure interface energy are both found to be lower. The intrinsic relations among the interface energy, the interface strength, and the fracture toughness are discussed by introducing the related interface potential and the interface stress. The microscopic interface fracture toughness is found to equal the structure interface energy in nanoscale, and the microscopic fracture strength is proportional to the fracture toughness. (C) 2010 American Institute of Physics. [doi:10.1063/1.3501090]

Morphology control of nanoscale PbS particles in a polyol process

Nanostructured PbS with different morphologies and particle sizes have been prepared through a polyol process. Narrow size distribution for star-shaped, octahedral, tetradecanehedral, and cubic products were achieved by slowly introducing the source materials using a peristaltic pump in the presence of poly(vinylpyrrolidone) (PVP) as additive. Systematic variation of the kinetic factors, including the additive, the reaction temperature, the duration time, the ratio of source materials, the Sulfur sources, and the Pb(Ac)(2)center dot 3H(2)O concentration, reveals that the morphology depends mainly on the supersaturation degree of the free sulfur ions released from thiourea under elevated temperature.

A novel approach to synthesis of functional CPVC and CPE or graft copolymers - in situ chlorinating graft

A new process of graft copolymerization of poly(vinyl chloride) (PVC) and polyethylene (PE) with other monomers was developed. The grafted chlorinated poly(vinyl chloride) (CPVC) and chlorinated polyethylene (CPE) were synthesized by in situ chlorinating graft copolymerization (ISCGC) and were characterized. Convincing evidence for grafting and the structure of graft copolymers was obtained using FT-IR, H-1-NMR, gel permeation chromatography (GPC), and the vulcanized curves. Their mechanical properties were also measured. The results show that the products have different molecular structure from those prepared by other conventional graft processes. Their graft chains are short, being highly branched and chlorinated. The graft copolymers have no crosslinking structure. The unique molecular structure will make the materials equipped with special properties.

Direct micropatterning of polymer materials by ice mold

Micropatterning of functional polymer materials by micromolding in capillaries (MIMIC) with ice mold is reported in this paper. Ice mold was selected due to its thaw or sublimation. Thus, the mold can be easily removed. Furthermore, the polymer solution did not react with, swell, or adhere to the ice mold, so the method is suitable for many kinds of materials (such as P3HT, PMMA Alq(3)/PVK, PEDOT: PSS, PS, P2VP, etc.). Freestanding polymer microstructures, binary polymer pattern, and microchannels have been fabricated by the use of ice mold freely.

Synthesis of novel nitrogen- and sulfur-containing conjugated polymers used as hole-transporting materials for organic light-emitting diodes

Two series of highly soluble novel nitrogen- and sulfur-containing conjugated polymers were synthesized via an acid-induced self-polycondensation of functional monomers with methyl sulfinyl and aromatic groups. The well-defined structures of synthesized polymers were confirmed by their NMR and IR spectra. The highest occupied molecular orbital energy values for these materials, estimated by cyclic voltammetry, showed a broad range of values from about 5.0 to 5.2 eV used as hole-transport layers (HTL) in two-layer light-emitting diodes ITO/HTL/Alq(3)/Mg:Ag [ITO = indium tin oxide, and Alq(3) = tris(8-quinolinato) aluminum]. The typical turn-on voltage of these diodes was about 4-5 V. The maximum brightness of the device was about 3440 cd/m(2) at 20 V. The maximum efficiency was estimated to be 0.15 1m/W at 10 V.

Preparation of poly (styrene-co-4-vinyl pyridine) /silica nanoscale hybrids supported cyclopentadienyltitanium trichloride (CpTiCl3) catalyst and styrene polymerization

To obtain a novel support with practical value for metallocene catalyst (eta -C5H5)TiCl3 (CpTiCl3), poly (styrene-co-4-vinylpyridine) /SiO2 nanoscale hybrid material (SrP/SiO2) was firstly produced as support. After pretreatment by methylaluminoxane (MAO), the hybrid materials reacted with CpTiCl3. The results from SAXS, SEM and TEM indicated the morphology and structure of organic/inorganic hybrid materials, and the size of inorganic particle in hybrid was nanoscale. The results from IR and XPS showed that there were two possible cationic active species in the hybrid-supported catalyst, the polymerization results of styrene proved this possibility.