Investigating the effect of chirality on structural parameters of chiral single-walled carbon nanotubes by molecular dynamics simulation

The structural parameters of thin single-walled carbon nanotubes (SWCNTs) vs. chiral angle were investigated using molecular dynamics (MD) simulation. A comparison was made between nanotube radius obtained from MD simulation and that obtained from ideal rolling graphene model. Brenner empirical bond order potential was used to describe the interaction between carbon atoms. SWCNTs (n, m) with n + m = 6, 8, 10 and 12 were considered. It was observed that chiral nanotubes have three unequal bond lengths and three unequal bond angles, while for armchair and zigzag SWCNTs there are two unequal parameters.     

Effect of annealing temperature on the microstructure and photoluminescence of low resistivity Si/SiN/TaN thin films using magnetron sputtering

A lot of studies have been devoted to the porous Si, erbium-doped Si and Si-embedded in dielectric matrix of SiO or SiN together with long-time conventional furnace annealing. Besides, it is noted that these Si nanostructured films were highly resistive and non-conducting. In this paper, we have investigated the effect of annealing temperature on the microstructure and photoluminescence of low-resistivity Si/SiN/TaN nanocomposite thin films which are deposited by magnetron sputtering and followed by rapid thermal annealing (RTA). All samples are of luminescence and staying low resistivity at about 1462–2162 μΩ cm which increases with increasing annealing temperatures. The asymmetric broad photoluminescence (PL) peak covered the wavelengths of 400–700 nm. The wide visible PL spectra can be deconvoluted into three bands of blue (~ 455 nm), green-yellow (~ 525 nm), and orange emissions (~ 665 nm), which correspond to the emission origins from unsatisfied states in imperfections of interface between the Si:O and SiN:O, located states related to the mixed SiO or SiN bonds in SiN:O layer and nc-Si embedded in SiN:O matrix. The detailed mechanism of broad visible PL was investigated in terms of microstructure and bonding configuration evolution. The relationship between the annealing temperature, microstructure and PL behavior of Si/SiN/TaN multilayer films is discussed and established.     

A modified Zerilli–Armstrong constitutive model to predict hot deformation behavior of 20CrMo alloy steel

True stress and true strain values were obtained from isothermal hot compression tests conducted on a Gleeble thermal simulation machine, in a wide range of temperatures (1173–1373 K) and strain rates (1.5 × 10⁻³–1.5 × 10⁻² s⁻¹). The experimental data were used to develop a modified Zerilli–Armstrong constitutive model. The predicted flow stresses using the developed model were compared with experimental values. A correlation coefficient (R) of 0.989 and an average absolute relative error (AARE) of 7.71% between the measured and calculated flow stresses have been obtained. Comparing with a modified Johnson–Cook model developed in the authors’ previous study, the accuracy, the number of material constants involved and the computational time required of the model were evaluated.     

Synthesis,crystal structure,luminescent properties and photo degradation of mer-tris(8-Hydroxy-quinolinato-N,O)-indium(iii) hydrate 0.5 methanol solvate

Tris-(8-hydroxyquinioline) aluminium (Alq₃) is widely used in organic light emitting diodes as an emission and electron transport layer. In this study the effect of solvent molecules, in the solid state crystal lattice, on the photoluminescence properties of synthesized mer-tris(8-Hydroxy-quinolinato-N, O)-indium(iii) hydrate 0.5 methanol solvate (mer-[In(qn)₃]⋅H₂O⋅0.5 CH₃OH) was studied. Single crystals were obtained through a recrystallization process and single crystal X-ray diffraction was performed to obtain the unit cell structure. The main absorption peaks were assigned to ligand centered electronic transitions, while the solid state photoluminescence excitation peak at 440 nm was assigned to the 0–0 vibronic state of In(qn)₃. Broad emission at 510 nm was observed and was ascribed to the relaxation of an excited electron from the S₁–S₀ level. A powder sample was annealed at 130 °C for 2 h. A decrease in intensity was observed and could possibly be assigned to a loss of solvent species. To study the photon degradation, the sample was irradiated with an UV lamp for ∼15 h. The emission data was collected and the change in photoluminescence intensity with time was monitored. High resolution X-ray photoelectron spectroscopy (XPS) scans of the O-1s peak revealed that after annealing the binding energy shifted to lower energies indicating a possible loss of the H₂O and CH₃OH present in the crystal. The O-1s peak of the degraded sample indicated the possible formation of CO (∼532.5 eV), COH and OCOH (∼530.5 eV) on the phenoxide ring.     

Fibroblast functionality on novel Ti30Ta nanotube array

In this study, the mechanical substrate and topographical surface properties of anodized Ti30Ta alloy were investigated using scanning electron microscopy (SEM), energy-dispersive spectroscopy (EDS) and contact angle measurement. The anodization process was performed in an electrolyte solution containing HF (48%) and H₂SO₄ (98%) in the volumetric ratios 1:9 with the addition of 5% dimethyl sulfoxide (DMSO) at 15 V, 25 V and 35 V for 20 and 40 min, producing a nanotube architecture when anodized at 35 V for 40 min. Human dermal fibroblasts (HDF, neonatal) were utilized to evaluate the biocompatibility of Ti30Ta nanotubes and Ti30Ta alloy after 1 and 3 days of culture. Cellular adhesion, proliferation, viability, cytoskeletal organization and morphology were investigated using fluorescence microscope imaging, biochemical assay and SEM imaging respectively. The results presented identify altered material properties and improved cellular interaction on Ti30Ta nanotubes as compared to Ti30 Ta alloy.     

Multiscale molecular modeling of SWCNTs/epoxy resin composites mechanical behaviour

Atomistic and mesoscale simulations were conducted to estimate the effect of the diameter and weight fraction of single walled carbon nanotubes (SWCNTs) on mechanical behaviour and glass transition temperature (T_g) of SWCNTs reinforced epoxy resin composites. Atomistic periodic systems of epoxy resin and epoxy resin/SWCNTs were built with different weight ratios and were subject of an extensive multistage equilibration procedure. Molecular dynamics simulations were used to estimate glass transition temperature, Young modulus and solubility parameter of epoxy resin and epoxy resin/SWCNTs composites. Dissipative particle dynamics method and Flory–Huggins theory was employed to predict epoxy resin/SWCNTs morphologies. The results show that incorporation of SWCNTs with diameters ranging from 10 to 14 Ǻ has beneficial effect on mechanical integrity and T_g. Overall, the agreement between predicted material properties and experimental data in the literature is very satisfactory.     

Effects of He (90%)/H2 (10%) plasma treatment on electric properties of low dielectric constant SiCOH films

In microelectronics industry, integration of the low dielectric constant (low-k) material films is a continuing issue due to the decreasing device feature size. To improve electric properties, various post-deposition treatments of the low-k material films can be used. In this work, we used room temperature treatment of He/H₂ plasma and investigated the effects of plasma treatment on the electrical properties of low-k SiOCH films. Plasma treatment time changed from 300 to 1800 s. After treatment, the dielectric constant was decreased from 2.9 to 2.48, and the thickness of the low-k SiCOH films changed by only ～5%. The leakage current densities of the low-k SiCOH films were decreased to ～10^?11 A/cm², with treatment time ≥600 s. The breakdown occurred only around 2 V for films plasma-treated for 600 and 900 s. However, for 1800 s treatment time, the breakdown voltage was enhanced dramatically and breakdown occurred at applied voltage higher than 40 V. The surface composition change of the films after treatment was investigated by X-ray photoelectron spectroscopy (XPS). As the plasma treatment time was increased, the intensities of CC/CH and CSi peaks were decreased while the intensities of SiO and CO peaks were increased. It is thought that increase of oxygen content of the SiCOH film, after plasma treatment, contributed to leakage current reduction and breakdown voltage increase.     

Multiscale molecular modeling of SWCNTs/epoxy resin composites mechanical behaviour

Atomistic and mesoscale simulations were conducted to estimate the effect of the diameter and weight fraction of single walled carbon nanotubes (SWCNTs) on mechanical behaviour and glass transition temperature (T_g) of SWCNTs reinforced epoxy resin composites. Atomistic periodic systems of epoxy resin and epoxy resin/SWCNTs were built with different weight ratios and were subject of an extensive multistage equilibration procedure. Molecular dynamics simulations were used to estimate glass transition temperature, Young modulus and solubility parameter of epoxy resin and epoxy resin/SWCNTs composites. Dissipative particle dynamics method and Flory–Huggins theory was employed to predict epoxy resin/SWCNTs morphologies. The results show that incorporation of SWCNTs with diameters ranging from 10 to 14 ? has beneficial effect on mechanical integrity and T_g. Overall, the agreement between predicted material properties and experimental data in the literature is very satisfactory.     

Nanoparticles of the giant dielectric material,calcium copper titanate from a sol–gel technique

The precursor of CaCu₃Ti₄O₁₂ (CCTO) nano particles have been successfully synthesized by sol–gel method at 90 °C. The dried precursor powder was milled and then calcined at 450 °C, 550 °C, 650 °C, 800 °C, 850 °C and 950 °C for 3 h. The phase formation of CCTO was analyzed by step by step using FTIR and XRD. Particle size and shape were evaluated by AFM. The XRD results of the powder calcined at 800 °C indicated the formation of CCTO phase. AFM studies showed that average particle size of the CCTO powder range 90–120 nm. The absorption bands corresponding to vibrations of CaO, CuO and TiOTi were observed at 606, 525 and 463 cm^? 1 using FTIR. The samples sintered at 1040 °C showed the densities as high as 96% of theoretical density. The grain sizes of sintered pellets were determined by FE-SEM. The dielectric properties of prepared samples were studied by LCR meter.     

Carbon spheres/activated carbon composite materials with high Cr(VI) adsorption capacity prepared by a hydrothermal method

Glucose and commercial activated carbon (AC) were used as starting materials to hydrothermally synthesize carbon spheres on the surface of AC, producing new carbon sphere–AC hybrid carbon materials. It was found that micrometer-sized carbon spheres, rich in oxygen-containing functional groups, can be effectively anchored to, and well-dispersed on, the surface and at the entrance to the macropores of AC. As the glucose concentration increased, the size and dispersion of carbon spheres changed, the porosity of the AC decreased, the number of oxygen-containing functional groups increased, and COH gradually became the dominant functional group. The carbon composites that were obtained exhibited a remarkably enhanced adsorption capacity for Cr(VI) per unit mass and per unit surface area. The highest adsorption capacity per unit mass achieved was 0.4834 mmol g^?1, about 4 times that of unmodified AC. The abundant surface oxygen-containing functional groups and relatively well-developed pore structure were the main causes of the high specific adsorption capacity of the carbon sphere/AC composites.     

Modeling quasi-static and high strain rate deformation and failure behavior of a (±45) symmetric E-glass/polyester composite under compressive loading

Quasi-static (1 × 10⁻³–1 × 10⁻² s⁻¹) and high strain rate (∼1000 s⁻¹) compressive mechanical response and fracture/failure of a (±45) symmetric E-glass/polyester composite along three perpendicular directions were determined experimentally and numerically. A numerical model in LS-DYNA 971 using material model MAT_162 was developed to investigate the compression deformation and fracture of the composite at quasi-static and high strain rates. The compressive stress–strain behaviors of the composite along three directions were found strain rate sensitive. The modulus and maximum stress of the composite increased with increasing strain rate, while the strain rate sensitivity in in-plane direction was higher than that in through-thickness direction. The damage progression determined by high speed camera in the specimens well agreed with that of numerical model. The numerical model successfully predicted the damage initiation and progression as well as the failure modes of the composite.     

Metakaolin-based inorganic polymer composite: Effects of fine aggregate composition and structure on porosity evolution,microstructure and mechanical properties

This paper examines the phase transformation, pore evolution, microstructural and mechanical changes that occur in inorganic polymer cement (IPC) in the presence of three different grade of fine aggregates (ф < 100 μm) of ladle slag, nepheline syenite and quartz sand. Experimental results indicate that polycondensation was enhanced in nepheline syenite based specimens, compared to quartz sand, due to the increase in HMAS phases in relation to the dissolution and interaction of amorphous/disordered fraction of aggregates. HCS and HCAS with HMAS phases were identified in the ladle slag based specimens. The formation of these new phases reduced both the cumulative pore volume and pores size. The apparent increase in volume of capillary pores in ladle slag based specimens was explained by the residual bubbles from the carbonates included in raw slag. The flexural strength of the inorganic polymer cement increases from 4 MPa to 4.2, 4.8 and 6.8 MPa with the addition of 20 wt% of quartz sand, nepheline syenite and ladle slag respectively. These values increase significantly between 28 and 180 days of curing (9.1 MPa for ladle slag and 10.0 MPa for nepheline syenite). It was concluded that fines can be used to remove the HM and poorly bounded alumina oligomers in metakaolin based inorganic polymer matrices and improve the interfacial zone for the design of an optimum grade and high-performance composites.     

Effect of water content in sol on optical properties of hybrid sol–gel derived TiO2/SiO2/ormosil film

Sol–gel derived TiO₂/SiO₂/ormosil hybrid planar waveguides have been deposited on soda-lime glass slides and silicon substrates, films were heat treated at 150 °C for 2 h or dried at room temperature. Different amounts of water were added to sols to study their impacts on microstructures and optical properties of films. The samples were characterized by m-line spectroscopy, Fourier transform infrared spectroscopy (FT-IR), UV/VIS/NIR spectrophotometer (UV–vis), atomic force microscopy (AFM), thermal analysis instrument and scattering-detection method. The refractive index was found to have the largest value at the molar ratio H₂O/OR = 1 in sol (OR means OCH₃, OC₂H₅ and OC₄H₉ in the sol), whereas the thickest film appears at H₂O/OR = 1/2. The rms surface roughness of all the films is lower than 1.1 nm, and increases with the increase of water content in sol. Higher water content leads to higher attenuation of film.     

The effect of target strength on the perforation of steel plates using three different projectile nose shapes

The effect of target strength on the perforation of steel plates is studied. Three structural steels are considered: Weldox 460 E, Weldox 700 E and Weldox 900 E. The effects of strain hardening, strain rate hardening, temperature softening and stress triaxiality on material strength and ductility are determined for these steel alloys by conducting three types of tensile tests: quasi-static tests with smooth and notched specimens, quasi-static tests at elevated temperatures and dynamic tests over a wide range of strain rates. The test data are used to determine material constants for the three different steels in a slightly modified version of the Johnson–Cook constitutive equation and fracture criterion.Using these three steel alloys, perforation tests are carried out on 12 mm-thick plates with blunt-, conical- and ogival-nosed projectiles. A compressed gas gun was used to launch projectiles within the velocity range from 150 to 350 m/s. The initial and residual velocities of the projectile were measured, while the perforation process was captured using a digital high-speed camera system. Based on the test data the ballistic limit velocity was obtained for the three steels for the different nose shapes. The experimental results indicate that for perforation with blunt projectiles the ballistic limit velocity decreases for increasing strength, while the opposite trend is found in tests with conical and ogival projectiles. The tests on Weldox 700 E and Weldox 900 E targets with conical-nosed projectiles resulted in shattering of the projectile nose tip during penetration.Finally, numerical simulations of some of the experimental tests are carried out using the non-linear finite element code LS-DYNA. It is found that the numerical code is able to describe the physical mechanisms in the perforation events with good accuracy. However, the experimental trend of a decrease in ballistic limit with an increase in target strength for blunt projectiles is not obtained with the numerical models used in this study.     

Constitutive analysis to predict high temperature flow stress in 20CrMo continuous casting billet

The experimental true strain–true stress data from isothermal hot compression tests on a Gleeble-1500D thermal simulation machine, across a wide range of temperatures (1173–1373 K) and strain rates (1.5 × 10⁻³–1.5 × 10⁻² s⁻¹), were employed to study the deformation behavior and develop constitutive equations of 20CrMo alloy continuous casting billet steel. The objective was to obtain the relational expression for deformation activation energy and material constants as a function of true strain and the constitutive equation for high temperature deformation of 20CrMo based on the hyperbolic sine form model. A correlation coefficient of 0.988 and an average absolute relative error between the experimental and the calculated flow stress of 8.40% have been obtained. This indicates that the constitutive equations can be used to accurately predict the flow behavior of 20CrMo alloy steel continuous casting billet during high temperature deformation.     

A surfactant dispersed SWCNT-polystyrene composite characterized for electrical and mechanical properties

Single wall carbon nanotubes (SWCNTs) were dispersed in polystyrene (PS) at 0.1, 0.2, 0.3 and 1.0 wt.% (weight percent) concentrations using a surfactant assisted method. The resulting nanocomposites were characterized for their electrical conductivity, mechanical strength and fracture toughness properties. Results show a significant improvement in electrical conductivity with electrical percolation occurring by 0.2 wt.% SWCNT loading and the SWCNT-PS nanocomposite fully conductive at 1.0 wt.%. Three-point bend tests showed a decline in flexural strength and break strain with the addition of 0.1 wt.% SWCNTs. Improvements in the flexural modulus, strength and break strain with increasing SWCNT wt.% content followed The fracture toughness of the SWCNT-PS nanocomposites, in terms of the critical stress-intensity factor K_IC, was reduced relative to the neat material. From optical and high resolution scanning electron microscopy the presence of the carbon nanotubes is shown to have an adverse effect on the crazing mechanism in this PS material, resulting in a deterioration of the mechanical properties that depend on this mechanism.     

Pseudo-ductility in intermingled carbon/glass hybrid composites with highly aligned discontinuous fibres

The aim of this research is to manufacture intermingled hybrid composites using aligned discontinuous fibres to achieve pseudo-ductility. Hybrid composites, made with different types of fibres that provide a balanced suite of modulus, strength and ductility, allow avoiding catastrophic failure that is a key limitation of composites. Two different material combinations of high strength carbon/E-glass and high modulus carbon/E-glass were selected. Several highly aligned and well dispersed short fibre hybrid composites with different carbon/glass ratios were manufactured and tested in tension in order to investigate the carbon ratio effect on the stress–strain curve. Good pseudo-ductile responses were obtained from the high modulus carbon/E-glass composites due to the fragmentation of the carbon fibres. The experimental results were also compared with an analytical solution. The intermingled hybrid composite with 0.25 relative carbon ratio gave the maximum pseudo-ductile strain, 1.1%, with a 110 GPa tensile modulus. Moreover, the initial modulus of the intermingled hybrids with 0.4 relative carbon ratio is 134 GPa, 3.5 times higher than that of E-glass/epoxy composites. The stress–strain curve shows a clear “yield point” at 441 MPa and a well dispersed and gradual damage process.     

Analytical and numerical investigation of polyurea layered aluminium plates subjected to high velocity projectile impact

This paper discusses on the penetration of high velocity projectiles through aluminium–polyurea composite layered plate systems. An analytical model has been proposed to predict the residual velocity of aluminium–polyurea composite plates, and validated with both experimental and numerical investigations. Full metal jacket (FMJ) projectiles (5.56 mm × 45 mm), corresponding to NATO standard SS109, were fired at the aluminium–polyurea composite layered plate systems from a distance of 10.0 m at a fixed velocity of 945 m/s. Four different composite plate configurations were used with thicknesses varying from 16 to 34 mm. Each configuration consisted of six specimens. Residual velocities for each individual test were recorded. Numerical simulations of the penetration process have been performed using advanced finite element code LS-DYNA®. The well-established Johnson–Cook and Mooney–Rivlin material models were used to represent the stress–strain behaviour of aluminium and polyurea in the numerical analysis. The analytical and numerical models provided good approximations for the residual velocities measured during the experimental tests. Polyurea layers contributed positively towards the reduction of residual velocity of the projectile in composite plate systems. In addition, ballistic limit curves for different composite systems have been established based on the validated models. As the results showed that polyurea contributes positively towards the reduction of residual velocity of projectiles, the findings of this study can be effectively used for the similar applications in future armour industry.     

Optical properties of TiO2 and disperse red-19 composite

Characteristic absorption and photoluminescence (PL) of TiO₂ and disperse red-19 (DR-19) composite have been investigated. Two step synthetic processes were employed to incorporate the DR-19 to the TiO₂ sol–gel. Firstly, urethane bonds between the DR-19 (OH) and 3-isocyanatopropyl triethoxysilane (ICPTES, NCO) were fabricated (ICPDR) prior incorporation to the TiO₂ sol–gel. Secondary, hydrolysis of the ethoxy group from the ICPDR and condensation reaction between silanol groups from ICPDR and TiO₂ sol–gel were performed by adding ICPDR to the TiO₂ sol–gel and aged for several days at room temperature (ICPDRTiO₂). There was no absorption peak shift with increasing the DR-19 concentration in methanol. However, UV–visible absorption band was shifted toward red approximately 0.09 eV for the ICPDRTiO₂ film, which indicated the formation of dimmer or more aggregates. The PL peaks of ICPDRTiO₂ were red-shifted compared with DR-19 in methanol (0.12 eV) and ICPDR film (0.09 eV). The relatively large emission peak shift toward red could be due to the fluorescence resonance energy transfer (FRET) between DR-19 and TiO₂ in ICPDRTiO₂ matrix.