Cycling reliability is crucial for Si-based materials due to severe volume change during cycles that results in the fast capacity fading. Though the binder only occupies a very low amount of the total mass of anodes, it is proved to perform a key parameter to improve the cycle performance of Si-based anodes. Because they are eco-friendly and cost saving, water-based binders styrene-butadiene rubber (SBR) and carboxymethyl cellulose (CMC) are regarded as the better binder to substitute Poly (vinylidene difluoride) (PVDF) as the binder for Si-based anode. In this study, the anodes are fabricated by simply mixing the active materials (naso Si, graphite and conductive additive) together and using the mixture of SBR and CMC as a binder. The results showed that the retention capacities of the anodes are more than 440 mAh/g after 400 cycles. It indicates that it is an easy and simple way to make high performance anodes.

In this work, plastic deformation was locally introduced at room temperature by nanoindentation on a γ-TiAl based alloy. Comprehensive analyzes of microstructures were performed before and after deformation. In particular, the Burgers vectors, the line directions and the mechanical twinning systems were studied via accurate electron channeling contrast imaging. Accommodation of the deformation are reported and a scenario is proposed. All features help to explain the poor ductility of the TiAl based alloys at room temperature.

The flow behavior of Fe-6.5wt.%Si alloys during hot compression was investigated at temperatures 650–950 °C and strain rates 0.01–10 s^-1. The results showed that the flow stress depended distinctly on the deformation temperatures and strain rates. The flow stress and work hardening rate increased with the decrease of temperature and the increase of strain rate. The activation energy under all the deformation conditions was calculated to be 410 kJ/mol. The constitutive equation with hyperbolic sine function and Zener–Hollomon parameter was developed. The peak stress, critical stress, and steady-state stress could be represented as σ=A+Bln(Z/A). Dynamic recrystallization occurred under the deformation conditions where the values of Z were lower than 10²⁰. Processing maps were established to optimize the processing parameters. The power dissipation efficiency decreased in the high temperature and low strain rate region, increased in the high temperature and high strain rate region, and remained unchanged in other regions with the increase of true strain. Furthermore, the unstable area expanded. The true strain of 0.7 was the optimum reduction according to the processing map. Based on the analysis of surface quality, microstructures, and ordered structures, the optimized processing parameters for the Fe-6.5wt.%Si alloys were the temperature and strain rate of higher than 900 °C and 0.01–10 s^-1, respectively, or 800–900 °C and lower than 0.4 s^-1, respectively.

In this study, the values of the interfacial energies of seven different polymer-water systems obtained by Sessile Drop Accelerometry (SDACC) are compared with the values obtained by the Young’s-equation-based Owens-Wendt method. The SDACC laboratory instrument –a combination of a drop shape analyzer with high-speed camera and a microgravity tower- and the evaluation algorithms, are designed to measure the interfacial energies as a function of the geometrical changes of a sessile droplet shape due to the effect of “switching off” gravity during the experiment. The method bases on Thermodynamics of Interfaces and differs from the conventional aproach of the two hundred-years-old Young’s equation in that it assumes a thermodynamic equilibrium between interfaces, rather than a balance of forces on a point of the solid-liquid-gas contour line. A comparison of the mathematical model that supports the SDACC method with the widely accepted Young`s equation is discussed in detail in this study.

Hybrid carbon-silicon, carbon-nitrogen, and carbon-boron clathrates are new classes of Type I carbon-based clathrates that have been identified by first-principles computational methods by substituting atoms on the carbon clathrate framework with Si, N, and/or B atoms. The hybrid framework is further stabilized by embedding appropriate guest atoms within the cavities of the cage structure. Series of hybrid carbon-silicon, carbon-boron, carbon-nitrogen, and carbon-silicon-nitrogen clathrates have been shown to exhibit small positive values of the energy of formation, indicating that they may be metastable compounds and amenable to fabrication. In this overview article, the energy of formation, elastic properties, and electronic properties of selected hybrid carbon-based clathrates are summarized. Theoretical calculations that explore the potential applications of hybrid carbon-based clathrates as energy storage materials, electronic materials, or hard materials are presented. The computational results identify compositions of hybrid carbon-silicon and carbon-nitrogen clathrates that may be considered candidate materials for use as either electrode materials for Li-ion batteries or as hydrogen storage materials. Prior processing routes for fabricating selected hybrid carbon-based clathrates are highlighted and difficulties encountered are discussed.

Three-dimensional graphene (3DG) sponge has attracted increasing attention because it combines the unique properties of cellular materials and the excellent performance of graphene. The preparation of 3DG sponge depends mainly on the self-assembly of graphene oxide sheets. Here, we demonstrate facile fabrication of 3DG sponge with a large-scale and ordered porous structure, exploiting the liquid crystals of large graphene oxide (LGO) and ultralarge graphene oxide (ULGO) sheets. The resulting materials exhibit a low density, high porosity and elasticity. Our work explores a new strategy for organizing the ordered alignment of controlled large GO sheets and exploring the relationship between the microstructures and mechanical properties of 3DG sponge.

In this study, we evaluated the cold drawing workability of two kinds of modified 9Cr-2W steel containing different contents of boron and nitrogen, depending on the temperature and time of normalizing and tempering treatments. Using ring compression tests at room temperature, the effect of intermediate heat treatment condition on workability was investigated. It was found that the prior austenite grain size can be changed by the austenite transformation, and the grain size increases with increasing temperature during normalizing heat treatment. Alloy B and Alloy N showed different patterns after normalizing heat treatment. Alloy N had higher stress than Alloy B, and the reduction in alloy N increased, while the reduction in alloy B decreased. Alloy B showed a larger number of initially formed cracks and a larger average crack length than Alloy N. Crack length and number increased proportionally in Alloy B as the stress increased. Alloy B had lower crack resistance than Alloy N due to boron segregation.

In municipal waterworks large amounts of waste in the form of sludge have to be discarded. This investigation focuses on the processing of ceramic floor tiles incorporated with a municipal waterworks sludge. Four floor tile formulations containing up to 10 wt. % of the municipal waterworks sludge in replacement of kaolin were prepared. The floor tile processing route consisted of dry powder granulation, uniaxial pressing, and firing between 1190 and 1250 °C using a fast-firing cycle (<60 min). The densification behavior and technological properties of the floor tile pieces as function of the sludge addition and firing temperature were determined. The development of the microstructure was followed by XRD and SEM/EDS. The results show that the replacement of kaolin with municipal waterworks sludge, in the range up to 10 wt. %, allows the production of ceramic floor tiles (group BIb and group BIIa, ISO 13006 Standard) at lower firing temperatures. These results suggest a new possibility for valorization of municipal waterworks sludge with many economical and environmental benefits.

Equal-Channel Angular Pressing (ECAP) is a method used to introduce severe plastic deformation into a metallic billet without changing its geometry. In special cases strain localization occurs and a pattern consisting of regions with high and low deformation (so-called shear and matrix bands) can emerge. This paper studies this phenomenon numerically adopting two-dimensional finite element simulations of one ECAP pass. The mechanical behavior of aluminum is modeled using phenomenological plasticity theory with isotropic or kinematic hardening. The effects of the two different strain hardening types are investigated numerically by systematic parameter studies: While isotropic hardening only causes minor fluctuations in the plastic strain fields, a material with high initial hardening rate and sufficient strain hardening capacity can exhibit pronounced localized deformation after ECAP. The corresponding finite element simulation results show a regular pattern of shear and matrix bands. This result is confirmed experimentally by ECAP-processing of AA6060 material in a severely cold worked condition, where microstructural analysis also reveals the formation of shear and matrix bands. Excellent agreement is found between the experimental and numerical results in terms of shear and matrix band width and length scale. The simulations provide additional insights regarding the evolution of the strain and stress states in shear and matrix bands.

A four stage semi-pilot scale RFR reactor with ceramic disks as support for TiO₂ modified with silver particles was developed for the removal of organic pollutants. The design presented in this article is an adaptation of the rotating biological reactors (RBR) and its coupling with the modified catalyst provides additional advantages to designs where a catalyst in suspension is used. The optimal parameter of rotation was 54 rpm and the submerged surface of the disks offer a total contact area of 387 M². The modified solid showed a decrease in the value of its bandgap compared to commercial titanium. The system has a semi-automatic operation with a maximum reaction time of 50 h. Photo-activity tests show high conversion rates at low concentrations. The results conform to the Langmuir heterogeneous catalysis model.

A new method, the sessile drop accelerometry (SDACC) for the study and measurement of the interfacial energies of solid-liquid-gas systems, is tested and discussed in this study. The laboratory instrument and technique –a combination of a drop shape analyzer with high-speed camera and a laboratory drop tower- and the evaluation algorithms, were designed to calculate the interfacial energies as a function of the geometrical changes of a sessile droplet shape due to the effect of “switching off” gravity during the experiment. The method bases on the thermodynamic equilibrium of the system interfaces and not on the balance of bi-dimensional tensions on the solid-liquid-gas contour line. A comparison of the mathematical model that supports the method with the widely accepted Young`s equation is discussed in this study.

In this paper the influence of austempering temperature and salt bath agitation on the final microstructure and mechanical properties of the ferritic ductile iron were studied. 17 samples had been subjected to different heat treatment parameters. Different microstructures were recorded upon the completion of the tests. From the obtained micro images, it is obvious that both the austempering temperature and salt bath agitation affect the final microstructure of the austempered ductile iron. Lower austempering temperatures and salt bath agitation produce more ausferrite in the microstructure, hence the harder and tougher phases are present. This was confirmed with hardness and toughness test of the 17 heat-treated samples. Lower austempering temperatures give more ausferrite phase and therefore higher hardness, but hardness decreases with increasing austempering temperatures. Toughness rises with rising austempering temperatures, but drops significantly with temperatures above 395°C because of the final microstructure.

Copper mine tailings are the residual products after the purification of precious copper from copper ores, and their storage can create numerous environmental problems. Many researchers have used copper mine tailings for preparation of geopolymer. This paper studies the enhancement of the cementitious activity of copper mine tailings in geopolymer system. First, copper mine tailings are activated through a mechanical grinding activation. Afterward, the mechanically activated copper mine tailings are further processed through thermal activation and alkaline roasting activating. The cementitious activity index of copper mine tailings is characterized through the degree of concentration of alkali leaching silicon and aluminum. It was observed that the Si and Al alkali leaching concentration of mechanical activated tailings was increased by 26.03% and 93.33%, respectively. The concentration of Si and Al was increased by 54.19% and 119.92%, respectively. For alkaline roasting activating, roasting time, temperature and (C/N ratio) were evaluated through the orthogonal test, and the best condition was activation for 120 min at 600℃ with C/N ratio is 5:1. In this study, the SEM, XRD and IR analysis show that mechanically activation, thermal activation and alkaline roasting activating can improve the cementitious activity index of copper mine tailings.

In this paper, the effect of microstructure on the thermal conductivity of plasma-sprayed Y₂O₃ stabilized ZrO₂ (YSZ) thermal barrier coatings (TBCs) is investigated. Nine freestanding samples deposited on aluminum-base superalloy are studied. Cross-section morphology such as pores, cracks, m-phase content, grain boundary density of the coated samples are examined by scanning electron microscopy (SEM) and electron back-scattered diffraction (EBSD). Multiple linear regressions are used to develop quantitative models which describe the relationship between the particle parameters, m-phase content and the microstructure such as porosity, crack-porosity, the length density of small-angle-crack and the length density of big-angle-crack. Moreover, the relationship between microstructure and thermal conductivity is investigated. Results reveal that the thermal conductivity of the coating is mainly determined by the microstructure and grain boundary density at room temperature (25 ℃) and by the length density of big-angle-crack, monoclinic phase content and grain boundary density at high temperature (1200 ℃).

A simple model has been used to investigate the nature of chemical order in Na-Pb and Na-Hg liquid binary alloy at 700K and 673K respectively. The energy parameter obtained from the model was used to calculate the concentration dependent mixing properties such as Gibb’s free energy of mixing, Concentration fluctuations in the long wavelength limit and the Warren-Cowley chemical short range order parameter. Results obtained showed that both alloys are hetero-coordinated throughout the entire concentration and there is tendency for segregation and demixing to take place in the liquid alloys. We observed that Na-Hg liquid alloy is more strongly interacting binary alloy and chemically ordered than Na-Pb liquid alloy.

Thermoelectric materials may be used in devices as thermoelectric “air conditioner” in a smart house for improved energy efficiency. Energy harvesting uses ambient energy to generate electricity. It provides potentially low-cost, maintenance-free, long-life equipment by reducing the need for batteries or power chords. Energy harvesting (EH) is also known as power harvesting or energy scavenging. EH is considered to give benefits related to environmental friendliness, safety, security, convenience and affordability. EH can be used for brand enhancing. Technically, it can be used to make new things possible depending on visionary engineering. The variety of thermoelectric (TE) materials that can be used in energy harvesting is quite large, and the optimal material for a given application depends mainly on the temperature range in which the material is to be used. In this work we study the development and characterization of thermoelectric materials which were prepared by two different method, which were: a) ball-milling followed by sintering and b) ball-milling, microwave synthesis, high energy planetary ball milling, and sintering. Finally, we study the thermoelectric properties, calculate the band gaps and the ZT for the thermoelectric materials.

Piezoelectric properties are of significant importance to medical ultrasound, actuators, sensor, and countless other device applications. The mechanism of piezoelectric properties can be deeply understood from structure evolutions. In this paper, we report a diagram of structure evolutions of the Pb(Zn1/3Nb2/3)0.91Ti0.09O3 (PZN-9PT) single crystal with excellent piezoelectric properties among the orthorhombic, tetragonal, and cubic phases with temperature increasing from room temperature to 220 C. Through fitting the temperature dependence XRD curves with Gauss and Lorenz functions, we obtained the evolutions of the content ratio of three kinds of phases (orthorhombic, tetragonal and cubic) and the lattice parameters of the PZN-9PT system with the changes of temperature. The XRD fitting results together with Raman and dielectric spectrums show that the phase transitions of PZN-9PT are a typical continuous evolution process, very similar to the phase transition of paraffin from solid to liquid. Additionally, resonance and anti-resonance spectrum show excellent piezoelectric properties of the crystals, which probably originate from the nano twin domains, as demonstrated by the TEM images. Of particular attention is that the thickness electromechanical coupling factor kt is up to 72%.

Due to the demands of personal travels and entertainments, light airplanes and small business aircrafts are developing rapidly. Light airplane structure is simple; however, it lacks crashworthiness design, especially the considerations on the impact of energy absorption. Therefore, in an event of accident, significant damage to passengers will be usually incurred. Airplanes made of composite materials structurally have high specific strength and good aerodynamic configuration. These materials have become the primary choice for new airplane development. This study mainly explores the topology optimization analysis of the light aircraft’s cockpit made of carbon fiber reinforced composites. This paper compares the compression amounts in the original models of composite material and aluminum alloy fuselages with the models after optimization during the crash-landing, in order to investigate the safety of fuselages made of different materials after structural optimization under the dynamic crashing. This study found that the energy absorbed by the aluminum alloy fuselage during crash-landing is still higher than that by the carbon fiber reinforced composites fuselage. On the other hand, the aluminum alloy fuselage after topology optimization could have an energy absorption capability enhanced by 40%, as compared to the that of the original model of aluminum alloy fuselage.

Copper demand for a country's copper industry has a greater pull effect. China's copper consumption in 2015 has accounted for 50% of the world. The scientific forecast of China's copper demands trend is also an important basis for analyzing its future environmental impact. This paper assumes that China's economy will be developing high, medium and low scenarios, and forecasts economic and social indicators such as total GDP, population and per capita GDP in China from 2016 to 2030. Then, predicted the demand of copper resources in China from 2016 to 2030 by the combination of system dynamics model, vector autoregressive moving average model and inverted U-type empirical model. The results show that: (1) in 2020, 2025 and 2030, China's refined copper demand will be 13 Mt, 15 Mt and 15.5 Mt. (2) China's copper demand growth slowed down significantly from 2016-2030. (3) 2025-2030, China's copper resource demand is stable, into the platform of demand growth, the highest peak value in 2027 will be 15.5 Mt. (4) 2030 years later, China's copper resource demand will enter a slow decline.

Mesoporous TiO2/reduced graphene oxide/Ag (TiO2/RGO/Ag) ternary nanocomposite with effective electrons transfer pathway is obtained by an electrostatic self-assembly method and photo-assisted treatment. Compared with bare mesoporous TiO2 (MT) and mesoporous TiO2/RGO (MTG), the ternary mesoporous TiO2/RGO/Ag (MTGA) nanocomposite exhibited superior photocatalytic performance for the degradation of MB under visible light, and the degradation rate reached 0.017 min-1, which was 3.4 times higher than that of MTG. It is proposed that Ag nanoparticles can form the local surface plasmon resonance (LSPR) to absorb the visible light and distract the electrons into MT, and RGO can accept the electrons from MT to accelerate the separation efficiency of carriers. The establishment of MTGA ternary nanocomposite make the three components act synergistic effect to enhance the photocatalytic performance.

A simple design of an ultrathin six-band polarization-insensitive terahertz perfect metamaterial absorber (PMMA) composed of a metal cross-cave-patch resonator (CCPR) placed over a ground plane was proposed and investigated numerically. The numerical simulation results demonstrate that the average absorption peaks are up to 95% at six resonance frequencies with high quality-factors (>65). In addition, the absorption properties can be kept stability for both normal incident transverse magnetic (TM) and transverse electric (TE) waves. The physical mechanism behind the observed high level absorption is illustrated by the electric and power loss density distributions. The different absorption mainly originates from the higher order multipolar and multipolar plasmon resonance of the structure, which are sharp different to the most previous studies of the PMMAs. Furthermore, the resonance absorption of the PMMA can be tunable by varying the geometric parameters of the unit cell.

Based on PVDF (piezoelectric sensing techniques), this paper attempts to study the propagation law of shock waves in brittle materials during the process of three-wavelength laser irradiation of polysilicon, and discusses the formation mechanism of thermal shock failure. The experimental results show that the vapor pressure effect and the plasma pressure effect in the process of pulsed laser irradiation lead to the splashing of high temperature and high density melt. With the decrease of the laser wavelength, the laser breakdown threshold decreases and the shock wave is weakened. Because of pressure effect of the laser shock, the brittle fracture zone is at the edge of the irradiated area. The surface tension gradient and surface shear wave caused by the surface wave are the result of coherent coupling between optical and thermodynamics. The average propagation velocity of laser shock wave in polysilicon is 8.47×103m/s, and the experiment has reached the conclusion that the laser shock wave pressure peak exponentially distributes attenuation in the polysilicon.

In the recent concrete industry, high fluidity concrete is being widely used for the pouring of dense reinforced concrete. Normally, in the case of high fluidity concrete, it includes high binder contents, so it is necessary to replace part of the cement through admixtures such as fly ash to procure economic feasibility and durability. This study shows the mechanical properties and field applicability of high fluidity concrete that using mass of fly ash as alternative materials of cement. The high fluidity concrete mixed with 50% fly ash was measured to manufacture concrete that applies low water/binder ratio to measure the mechanical characteristics as compressive strength and elastic modulus. Also, in order to evaluate the field applicability, high fluidity concrete containing high volume fly ash was evaluated that fluidity, compressive strength, heat of hydration and drying shrinkage of concrete.

By using the particle swarm optimization algorithm for crystal structure prediction, we reveal a newly orthorhombic Cmcm structure of HfB4, which is more energetically superior to the previously proposed YB4-, ReP4-, FeB4-, CrB4-, and MnB4-type structures in the considered pressure range. The phonon dispersion and elastic constants calculations confirm that the new phase is dynamically and mechanically stable. The calculated large shear modulus (240 GPa) and high hardness (45.7 GPa) imply that the predicted Cmcm-HfB4 is a potential superhard material. Meanwhile, the directional dependences of the Young's modulus, bulk modulus, and shear modulus for HfB4 are systematically investigated. Further analyses of the density of states and electronic localization function indicate that the strong B-B and B-Hf covalent bonds greatly contribute to its high hardness and stability.

The total enthalpies of the 16 different spin configurations that can be realized in the unit cell of the archetype spin crossover complex [Fe(phen)₂(NCS)₂] (phen=1,2-phenanthroline) were calculated applying periodic density functional theory combined with the Hubbard model and the Grimme-D2 dispersion correction (DFT+U/D2). The obtained enthalpy differences between the individual spin configurations were used to determine spin couplings of an Ising-like model and subsequent Monte Carlo simulations for this model allowed to estimate the phenomenological interaction parameter Г of the Slichter-Drickamer model, which is commonly used to describe the cooperativity of the spin transition. The calculational procedure described here, which led to an estimate of about 3 kJ/mol⁻¹ for Г, in good agreement with experiment, may be used to predict from first principles how modifications of spin crossover complexes can change the character of the spin transition from gradual to abrupt and vice versa.

The present work investigates primarily the morphology evolution of the body-centered-cubic (BCC)/B2 phases in AlxNiCoFeCr high-entropy alloys (HEAs) with increasing Al content, which has been neglected so far. There exist two types of microscopic morphologies of BCC and B2 phases in this HEA series: one is the weave-like morphology induced by the spinodal decomposition, and the other is the microstructure of a spherical disordered BCC precipitation on the ordered B2 matrix that appears in HEAs with a much higher Al content. The shape of coherent precipitates is found to be closely related to the lattice misfit between BCC and B2 phases, which is sensitive to Al. The mechanical properties, including the compressive yielding strength and microhardness of the AlxNiCoFeCr HEAs, are also discussed in light of the concept of the valence electron concentration (VEC).

Crystal structures of simple metals and binary alloy phases based on the face-centered cubic (fcc) structure are analyzed within the model of Fermi sphere – Brillouin zone interactions to understand the stability of original cubic structure and derivative structures with distortions, superlattices and vacancies. Examination of the Brillouin-Jones configuration in relation to the nearly-free electron Fermi sphere for several representative phases reveals significance of the electron energy contribution to the phase stability. Representation of complex structures in the reciprocal space clarifies their relationship to the basic cubic cell.

The one-dimensional MoS₂/carbon nanofibers (1D MoS₂/CNFs) are synthesized by electrospinning using exfoliated MoS₂ nanosheets and polyacrylonitrile as raw materials. The exfoliated MoS₂ nanosheets with size of about 150 nm are encapsulated in carbon nanofibers, and the free-standing MoS₂/CNFs can be easily cut into flexible tablet and directly used as binder-free anode for lithium storage. The resultant 1D MoS₂/CNFs exhibit a very high reversible capacity of 700 mAh g^-1 at 100 mA g^-1 after 50 cycles, high rate capacity (450 mAh g^-1 at 1000 mA g^-1 after 200 cycles) and good cycle stability.

In this paper we introduce a computational model for the simulation of hypervelocity impact (HVI) phenomena which is based on the Discrete Element Method (DEM). Our paper constitutes the first application of DEM to the modeling and simulating of impact events for velocities beyond 5 kms⁻¹. We present here the results of a systematic numerical study on HVI of solids. For modeling the solids, we use discrete spherical particles that interact with each other via potentials. In our numerical investigations we are particularly interested in the dynamics of material fragmentation upon impact. We model a typical HVI experiment configuration where a sphere strikes a thin plate and investigate the properties of the resulting debris cloud. We provide a quantitative computational analysis of the resulting debris cloud caused by impact and a comprehensive parameter study by varying key parameters of our model. We compare our findings from the simulations with recent HVI experiments performed at our institute. Our findings are that the DEM method leads to very stable, energy–conserving simulations of HVI scenarios that map the experimental setup where a sphere strikes a thin plate at hypervelocity speed. Our chosen interaction model works particularly well in the velocity range where the local stresses caused by impact shock waves markedly exceed the ultimate material strength.

Stenting is an alternative to endarterectomy for the treatment of carotid artery stenosis. However, stenting is associated with a higher risk of procedural stroke secondary to distal thromboembolism. Hybrid stents with a micromesh layer have been proposed to address this complication. We developed a micropatterned thin film nitinol (M-TFN) covered stent designed to prevent thromboembolism during carotid intervention. This innovation may obviate the need or work synergistically with embolic protection devices. The proposed double layered stent is low-profile, thromboresistant, and covered with a M-TFN that can be fabricated with fenestrations of varying geometries and sizes. The M-TFN was created in multiple geometries, dimensions, and porosities by sputter deposition. The efficiency of various M-TFN to capture embolic particles was evaluated in different atherosclerotic carotid stenotic conditions through in vitro tests. The covered stent prevented emboli dislodgement in the range of 70-96% during 30min duration tests. In vitro vascular cell growth study results showed that endothelial cell elongation, alignment and growth behaviour silhouettes significantly enhance specifically on the diamond-shape M-TFN with the dimensions of 145µm×20µm and a porosity of 32%. Future studies will require in-vivo testing. Our results demonstrate that M-TFN has a promising potential for carotid artery stenting.

The aim of this work is to compare two softwares (MAUD and TOPAS) based on the Rietveld algorithm and to test the concept of tolerance factor using the dissolution at high temperature of yttrium into BaTiO₃. In general, both softwares give up different values of the crystalline parameters however the trends are similar in most cases but the analysis of the strain and crystallite size in the BaTiO₃ crystals suggests that, in this particular case, MAUD offered results more consistent with the expected behavior. Using the crystalline parameters calculated by Rietveld, the tolerance factor values were obtained and these data suggest even better stability in the crystalline structure than that expected using theoretical parameters. Tolerance factor concept also indicates that Ti⁴⁺ should be preferred.

We present a series of computer-assisted high resolution transmission electron (HRTEM) simulations to determine Moiré patters by induced twisting effects between slabs at rotational angles of 3°, 5°, 8°, and 16°, for molybdenum disulfide, graphene, tungsten disulfide, and tungsten selenide layered materials. In order to investigate the electronic structure, a series of numerical simulations using DFT methods was completed using CASTEP with a generalized gradient approximation to determine both band structure and density of states on honeycomb like new superlattices. Our results indicate metallic transitions when rotation approaches 8° with respect to each other for most of the two-dimensional systems that were analyzed.

The microstructural evolution, thermodynamics and kinetics of Mo-21%Tm₂O₃ (mass fraction, %) powder mixtures during ball milling were investigated using X-ray diffraction and transmission electron microscopy. Ball milling induced Tm₂O₃ to be decomposed and then dissolved into Mo crystal. The supersaturated nanocrystalline solid solution of Mo (Tm, O) was obtained after 96 h of ball milling. The elements of Mo, Tm and O were distributed uniformly in the ball-milled particles. Based on the semi-experimental theory of Miedema, a thermodynamic model was developed to calculate the driving force of phase evolution. There was no chemical driving force to form a crystal solid solution of Tm atoms in Mo crystal or an amorphous phase because the Gibbs free energy for both processes was higher than zero. For Mo-21%Tm₂O₃, it was mechanical work, not negative heat of mixing, that provided the driving force to form supersaturated nanocrystalline Mo (Tm, O) solid solution.

PZT-Poly(vinylidene fluoride) composites were prepared by hot-pressing method. Before addition, PZT particles were firstly modified with two different coupling agents. The micromorphology, microstructure, dielectric properties, and piezoelectric properties of the composites were characterized and investigated. Results indicated that PZT particles were homogeneously dispersed in the PVDF matrix by the addition of coupling agents. The electric properties of PZT-PVDF composites with NDZ-101 were the best. Especially when the volume ratio of the titanate coupling agent NDZ-101 was 1%, the piezoelectric strain constant d33 of PZT-PVDF composites reached maximum value 19.23pC/N; its relative dielectric constant εr was 67.45; at the same time its dielectric loss tanδ was 0.0766.

Polymer nanocomposites are composed of polymer materials reinforced with nano fillers. In the present study the effective thermal conductivity of the composites filled with nanofillers has been investigated using commercially available finite element software ABAQUS 6.11. The nanofillers used were alumina particles and multi-walled carbon nanotubes (MWNTs) and the matrix was considered to be made of epoxy. For the analysis 2D and 3D Representative Volume Elements (RVEs) were generated using Random Sequential Adsorption (RSA) algorithm using MATLAB and Python scripts. Thermal conductivity was found out for 2D and 3D RVEs for different area and weight fractions respectively. Two different shapes of the alumina nanoparticles were considered: spherical (circular) and ellipsoidal (elliptical) for 3D (2D) analysis. It was found that the thermal conductivity was increased with the addition of nanofillers. The increase in thermal conductivity was approximately same for both types of inclusions at corresponding area or weight fractions in 2D or 3D analysis. The results showed that addition of MWNTs to the composites lead to a significant increase in thermal conductivity than spherical or ellipsoidal inclusions.

The present investigation highlights the synthesis of polyaniline (PANI) coated graphene oxide doped with SrTiO3 nanocube nanocomposites through facile in-situ oxidative polymerization method for the efficient removal of carcinogenic dyes, namely, the cationic dye methylene blue (MB) and the anionic dye methyl orange (MO). The synthesised nanocomposites were characterised by field emission scanning electron microscopy (FESEM), transmission electron microscopy (TEM), thermogravimetric analysis (TGA), X-ray diffraction (XRD), and Fourier transform infrared spectroscopy (FTIR). The adsorption efficiencies of graphene oxide (GO), PANI homopolymer and SrTiO3 nanocubes-doped nanocomposites were assessed by monitoring the adsorption of methylene blue and methyl orange dyes from aqueous solution. The adsorption efficiency of nanocomposites doped with SrTiO3 nanocubes were found to be of higher magnitude as compared with undoped nanocomposite. Moreover, the nanocomposite with 2 wt% SrTiO3 with respect to graphene oxide demonstrated excellent adsorption behaviour with 99% and 91% removal of MB and MO respectively, in a very short duration of time.