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Materials Science, General Materials Science; surface energy, interfacial energy, surface tension, wetting model, wetting thermodynamics, sessile drop shape, microgravity
Online: 17 August 2017 (16:48:35 CEST)
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A new technique, 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 instrument –a combination of a goniometer with high speed camera and a laboratory drop tower- and the evaluation method, were designed to evaluate the interfacial energies as a function of the geometrical changes of a sessile drop 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 tensors on the solid-liquid-gas contour line. A comparison of the model with the widely accepted Young`s equation is discussed in this study.
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Materials Science, General Materials Science; heat energy; photon energy; materials science; nanoscale phenomenon; atomic scale phenomenon
Online: 20 June 2017 (05:07:01 CEST)
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Technology is in the way to reach in its climax but the basic understanding of science in many phenomena is still awaited despite the fact that nature justifies all those. Scientific research reveals strong analogy between electron and photon. Atoms that execute suitable electronic transitions, on absorbing heat energy at shunt level, excite their electrons. De-excitation of an electron under the gravitational force of its nucleus, where inertia is involved, results into depicting energy in the shape like Gaussian distribution. The wavelength of photon remains in inter-state electron’s gap where the source of generating energy in wave-like fashion is due to confined electron-dynamics of that atom eligible to execute electronic transition; energy configures under electron’s trajectory while excitation period is due to inertia-levitation-inertia behaviours and energy configures under electron’s trajectory while de-excitation period is due to inertia-gravitation-inertia behaviours. Silicon atom is a model system of it. Uninterrupted confined inter-state electron’s motion results into configure force energy that can travel immeasurable length where interruption from the point of generation termed it a photon. Such photons increase wavelength under decreasing energy. Here, I discuss that heat energy is due to merged photons or squeezed photons and photonic current is due to the configuring energy in inter-state electron’s gap under confined electron-dynamics of the atom. Force of repulsion or attraction in certain materials engages the phenomenon of levitism or gravitism where inertia is exempted. Structural motifs and dynamics are subjected to characteristic photons as long as atoms are dealing neutral behavior of field forces. A structural design delivers straight-forward application on dealing photons of certain wavelengths. Here, heat energy and photon energy explore matter at electron level. Thus, devise science to describe.
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Materials Science, General Materials Science; binary liquid alloy; chemical ordering; sodium; theoretical study; Warren-Cowley parameter
Online: 9 May 2017 (11:28:07 CEST)
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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.
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Materials Science, General Materials Science; Thermoelectric Materials; Energy Harvesting; CoSb3/ZT
Online: 8 May 2017 (18:44:39 CEST)
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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.
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Materials Science, General Materials Science; Pb(Zn1/3Nb2/3) O3-9%PbTiO3; relaxor ferroelectric crystals; structure phase transition; electromechanical coupling factor
Online: 1 May 2017 (10:35:10 CEST)
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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%.
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Materials Science, General Materials Science; ZnO; ceramic nanopowders; Segmented Flow Tubular Reactor (SFTR); Spark Plasma Sintering (SPS)
Online: 14 April 2017 (12:11:50 CEST)
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Nanopowders are continuously under investigation as they open new perspectives in numerous fields. There are two main challenges to stimulate their development: sufficient low-cost high throughput synthesis methods leading to a production with well-defined and reproducible properties, and for ceramics, conservation of their nanostructure after sintering. In this context, this paper presents the synthesis of a pure nanosized powder of ZnO (dv50 ~ 60 nm, easily redispersable) by using a continuous Segmented Flow Tubular Reactor (SFTR), which has previously shown its versatility and its robustness, ensuring a high powder quality and reproducibility over time. A higher scale of production can be achieved based on a “scale-out” concept by replicating the tubular reactors. The sinterability of ZnO nanopowders synthesized by the SFTR was studied, by natural sintering at 900 °C and 1100 °C, and Spark Plasma Sintering (SPS) at 900 °C. The performances of the synthesized nanopowder were compared to a commercial ZnO nanopowder of high quality. The samples obtained from the synthesized nanopowder could not be densified at low temperature by traditional sintering, whereas SPS led to a fully dense material after only 5 minutes at 900 °C, while limiting the grain growth and thus leading to a nanostructured material.
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Materials Science, General Materials Science; copper resources; demand forecasting; system dynamics model; sustainability development
Online: 31 March 2017 (10:50:56 CEST)
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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.
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Materials Science, General Materials Science; mesoporous TiO2; reduced graphene oxide; Ag nanoparticles; photocatalytic activity; visible light irradiation
Online: 27 March 2017 (12:01:25 CEST)
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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.
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Materials Science, General Materials Science; perfect metamaterial absorber; terahertz; six-band; cave-cross patch resonator
Online: 3 March 2017 (08:48:31 CET)
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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.
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Materials Science, General Materials Science; laser wavelength; polysilicon; laser damage; thermal shock
Online: 27 February 2017 (06:56:01 CET)
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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.
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Materials Science, General Materials Science; high volume fly ash, high fluidity concrete, early strength, field application
Online: 13 February 2017 (11:44:54 CET)
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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.
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Materials Science, General Materials Science; HfB4; structure prediction; superhard material; anisotropic properties
Online: 12 January 2017 (10:57:03 CET)
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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.
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Materials Science, General Materials Science; spin crossover; density functional calculations; Hubbard model; solid state; Slichter-Drickamer model; Monte Carlo simulation; Ising model
Online: 11 January 2017 (09:17:46 CET)
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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.
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Materials Science, General Materials Science; high-entropy alloys; Al-Ni-Co-Fe-Cr alloys; microstructure; precipitation morphology; mechanical property
Online: 4 January 2017 (10:30:17 CET)
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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).
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Materials Science, General Materials Science; crystal structure; Hume-Rothery phases; structure stability
Online: 2 January 2017 (10:42:19 CET)
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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.
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Materials Science, General Materials Science; MoS2; carbon nanofibers; electrospinning; anode material
Online: 28 December 2016 (10:49:33 CET)
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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.
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Materials Science, General Materials Science; discrete element method; hypervelocity impact; debris cloud; fragmentation; space debris; multiscale modeling; computer simulation; high performance computing
Online: 23 December 2016 (10:21:21 CET)
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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.
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Materials Science, General Materials Science; A. Ceramics; A. Oxides; C. X-ray diffraction; D. Crystal structure; D. Microstructure
Online: 28 October 2016 (08:09:48 CEST)
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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.
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Materials Science, General Materials Science; Moiré patterns; MoS2; Graphene; WS2; WSe2; HRTEM
Online: 24 October 2016 (05:03:50 CEST)
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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.
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Materials Science, General Materials Science; neutron absorber; Mo-based composites; ball milling; microstructure; thulium oxide
Online: 27 September 2016 (10:45:47 CEST)
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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.
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Materials Science, General Materials Science; polymer nanocomposites; thermal conductivity; finite element analysis; ABAQUS
Online: 27 August 2016 (09:57:54 CEST)
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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.