Fabrication,structural and vibrational properties,and physical and optical properties tailoring of nanocrystalline MoS2 films

The modification and tuning features of nanostructured films are of great interest because of controllable and distinctive inherent properties in these materials. Here, nanocrystalline MoS₂ films were fabricated on the stainless steels by a radio frequency magnetron sputtering at ambient temperature. X-ray photoelectron spectroscopy, energy-dispersive X-ray spectroscopy, X-ray diffraction and Raman scattering spectroscopy were used to study the chemical state, chemical composition, crystal structure and vibrational properties of the fabricated MoS₂ films. The bias voltage dependent structural evolution and its influence on the optical properties of MoS₂ nanocrystalline films were systematically investigated. Besides, the residual stresses of MoS₂ nanocrystalline films were explored by employing sin²ψ approach. X-ray diffraction demonstrates that the nanocrystalline MoS₂ films have single-phase hexagonal crystal structure. All MoS₂ films are polycrystalline in nature. The bandgap values are found to be intensively dependent on bias voltage. Our findings show that the nanocrystalline MoS₂ films with different physical properties and intense quantum confinement effect can be realized through adjusting bias voltages. This work may provide deep insight for realizing transitional metal dichalcogenide-based nanostructured film optoelectronic devices with tunable physical properties through a traditional, very cost-effective, and large-scale fabrication method.     

Novel organic dyes containing N-bridged oligothiophene coplanar cores for dye-sensitized solar cells

Three novel organic dyes adopting fully-fused coplanar heteroarene as the donor moieties end-capped with two cyanoacrylic acids as acceptors and anchoring groups have been synthesized, characterized, and used as the sensitizers for dye-sensitized solar cells (DSSCs). The photophysical and electrochemical properties of the novel dyes and the characteristics of the DSSCs based on the novel organic dyes were investigated. The incorporation of the coplanar cores with electron-donating N-bridges are beneficial for the better intramolecular charge transfer (ICT), giving these new dyes good light-harvesting capability. The LUMO energy levels of these coplanar heteroacene-based dyes are sufficiently high for the efficient electron injection to TiO₂ upon photo-excitation, while the suitable HOMOs allow the regeneration of oxidized dyes with the electrolyte redox (I⁻/I₃⁻). The structural features of the coplanar cores (penta vs. hexa heteroarene) as well as the alkyl substitutions play crucial roles in governing the physical properties and device performance. Among these three novel organic sensitizers, the EHTt dye composed of a fully fused hexa-arene core and less bulky N-alkyl groups caused the DSSC to show the best photovoltaic performance with an open-circuit voltage (V_OC) of 0.58 V, a short-circuit photocurrent density (J_SC) of 13.72 mA/cm², and a fill factor (FF) of 0.69, yielding an overall power conversion efficiency (PCE) of 5.52% under AM 1.5G solar irradiation.     

Alloying behavior and novel properties of CoCrFeNiMn high-entropy alloy fabricated by mechanical alloying and spark plasma sintering

An equiatomic CoCrFeNiMn high-entropy alloy was synthesized by mechanical alloying (MA) and spark plasma sintering (SPS). During MA, a solid solution with refined microstructure of 10 nm which consists of a FCC phase and a BCC phase was formed. After SPS consolidation, only one FCC phase can be detected in the HEA bulks. The as-sintered bulks exhibit high compressive strength of 1987 MPa. An interesting magnetic transition associated with the structure coarsening and phase transformation was observed during SPS process.     

Synthesis,lattice energy and microwave dielectric properties of BaCu2-xCoxSi2O7 ceramics

BaCu_2-xCo_xSi₂O₇ solid solutions with orthorhombic structure (Pnma) were prepared by solid-state reaction method. The phase synthesis process, structural evolution and microwave dielectric properties of BaCu_2-xCo_xSi₂O₇ ceramics were investigated. Single BaCu₂Si₂O₇ phase was obtained when calcined at 950 °C for 3 h and was decomposed into BaCuSi₂O₆ phase when calcined at 1075 °C for 3 h. The sintering process was effectively promoted when Cu²⁺ was replaced by Co²⁺ and the maximum solubility of BaCu_2-xCo_xSi₂O₇ was located between 0.15 and 0.20. P-V-L complex chemical bond theory and Raman spectra were used to explain the structure-property correlations of BaCu_2-xCo_xSi₂O₇ ceramics. The corrected dielectric constant (ε_r-corr) of BaCu_2-xCo_xSi₂O₇ ceramics decreased monotonously with the susceptibility (Σχ^μ) and ionic polarizability of primitive unit cell. The quality factor (Q × f) increased with bond strength and lattice energy (U_cal), especially the lattice energy of the Si-O bond. The temperature coefficient of resonant frequency (τ_f) was determined by the susceptibility and lattice energy of the Cu/Co-O bond. The following optimum microwave dielectric properties were obtained at x = 0.15 when sintered at 1000 °C for 3 h: ε_r = 8.45, Q×f =58958 GHz and τ_f = -34.4 ppm/°C.     

Optimized dual-function varistor-capacitor ceramics of core-shell structured xBi2/3Cu3Ti4O12/(1-x)CaCu3Ti4O12 composites

xBi_2/3Cu₃Ti₄O₁₂/(1-x)CaCu₃Ti₄O₁₂ composites were prepared by traditional solid-state reaction method. Extremely high nonlinear coefficient of 25 and breakdown field of 18.92 kV·cm⁻¹ were obtained in small current range of 0.1−1 mA·cm^-2. In addition, reduced dielectric loss of 0.055 was achieved with high dielectric constant of 1369. Optimized nonlinear and dielectric properties were integrated to make the composites a promising dual-function varistor-capacitor candidate. Microstructure analysis discovered two areas with various Bi/Ca ratio, designated as Bi-H and Bi-L respectively. It was found that the maximum ratio of Bi-H/Bi-L heterogeneous interface corresponded to optimized nonlinear and dielectric performance, which was associated with elevated potential barrier height and huge grain boundary resistance. Combined with relaxation analysis, a core-shell structure was proposed to elaborate microstructure evolution in xBi_2/3Cu₃Ti₄O₁₂/(1-x)CaCu₃Ti₄O₁₂ composite. According to the core-shell model, variation of heterogeneous interface was illustrated on how to influence nonlinear properties, which was well fitted to experimental results.     

A high performance crashworthiness simulation system based on GPU

Crashworthiness simulation system is one of the key computer-aided engineering (CAE) tools for the automobile industry and implies two potential conflicting requirements: accuracy and efficiency. A parallel crashworthiness simulation system based on graphics processing unit (GPU) architecture and the explicit finite element (FE) method is developed in this work. Implementation details with compute unified device architecture (CUDA) are considered. The entire parallel simulation system involves a parallel hierarchy-territory contact-searching algorithm (HITA) and a parallel penalty contact force calculation algorithm. Three basic GPU-based parallel strategies are suggested to meet the natural parallelism of the explicit FE algorithm. Two free GPU-based numerical calculation libraries, cuBLAS and Thrust, are introduced to decrease the difficulty of programming. Furthermore, a mixed array and a thread map to element strategy are proposed to improve the performance of the test pairs searching. The outer loop of the nested loop through the mixed array is unrolled to realize parallel searching. An efficient storage strategy based on data sorting is presented to realize data transfer between different hierarchies with coalesced access during the contact pairs searching. A thread map to element pattern is implemented to calculate the penetrations and the penetration forces; a double float atomic operation is used to scatter contact forces. The simulation results of the three different models based on the Intel Core i7-930 and the NVIDIA GeForce GTX 580 demonstrate the precision and efficiency of this developed parallel crashworthiness simulation system.     

Structural dependence of microwave dielectric properties of spinel structured Mg2(Ti1-xSnx)O4 solid solutions: Crystal structure refinement,Raman spectra study and complex chemical bond theory

Mg₂(Ti_1-xSn_x)O₄ (x?=?0–1) ceramics were prepared through conventional solid-state method. This paper focused on the dependence of microwave dielectric properties on crystal structural characteristics via crystal structure refinement, Raman spectra study and complex chemical bond theory. XRD spectrums delineated the phase information of a spinel structure, and structural characteristic of these compositions were achieved with the help of Rietveld refinements. Raman spectrums were used to depict the correlations between vibrational phonon modes and dielectric properties. The variation of permittivity is ascribed to the Mg₂(Ti_1-xSn_x)O₄ average bond covalency. The relationship among the B-site octahedral bond energy, tetrahedral bond energy and temperature coefficient are discussed by defining on the change rate of bond energy and the contribution rate of octahedral bond energy. The quality factor is affected by systematic total lattice energy, and the research of XPS patterns illustrated that oxygen vacancies can be effectively restrained in rich oxygen sintering process. Obviously, the microwave dielectric properties of Mg₂(Ti_1-xSn_x)O₄ compounds were obtained (${\epsilon }_r$= 12.18, $Q\times f$?=?170,130?GHz, ${\tau }_f$?=??53.1?ppm/°C, x?=?0.2).     

Structure,dielectric properties of novel Ba(Zr,Ti)O3 based ceramics for energy storage application

(1-x) Ba(Zr_0.2Ti_0.8)O₃-x Na_0.5Bi_0.5TiO₃ (x = 0, 10, 20 30, 40, 50 mol%) (BZTN) ceramics are prepared by the traditional solid phase method. All BZTN ceramics exhibit a pseudo-cubic BZT based perovskite structure. Both the average grain size and the relaxor ferroelectricity of BZTN ceramics gradually increase with increasing NBT content. The W_rec of 3.22 J/cm³ and η of 91.2% is obtained for the BZTN40 ceramic at 241 kV/cm. BZTN40 ceramic also exhibits good temperature stability from room temperature to 150 °C and frequency stability from 1 Hz to 100 Hz. A P_D of 0.621 J/cm³ and a t_0.9 of 82 ns is obtained for the BZTN40 ceramic at 120 kV/cm. BZTN ceramics show application potential in energy storage and pulse power capacitors.     

Effect of grinding-induced cyclic heating on the hardened layer generation in the plunge grinding of a cylindrical component

This paper discusses the effects of the grinding-induced cyclic heating on the properties of the hardened layer in a plunge cylindrical grinding process on the high strength steel EN26. It was found that a multi-pass grinding brings about a uniform and continuous hardened layer along the circumference of the cylindrical workpiece. An increase of the number of grinding passes, leads to a thicker layer of hardening, a larger compressive residual stress and a deeper plastic deformation zone. Within the plastic deformation zone, the martensitic grains are refined by the thermo-mechanical loading, giving rise to a hardness of 12.5% higher than that from a conventional martensitic transformation. The coupled effects of heat accumulation and wheel wear in the multi-pass grinding are the main causes for the thickening of the hardened layer. A too small infeed per workpiece revolution would result in insufficient grinding heat, and in turn, bring about an undesirable tempered hardened layer and a reduction of its hardness.     

11B and 15N solid state NMR investigation of a boron nitride preceramic polymer prepared by ammonolysis of borazine

A poly(aminoborazine), precursor for hexagonal boron nitride (h-BN) obtained by reaction of borazine B₃N₃H₆ with ammonia, and its pyrolysis derivatives have been extensively characterised by ¹⁵N and ¹¹B MAS NMR. The various B and N sites have been identified according to their first neighbouring atoms, as well as to the second ones in the case of ¹⁵N, and have also been quantified. This study demonstrates that a suitable choice of NMR techniques together with the use of isotopic enrichment can lead to a large improvement in spectral resolution, which allows a better understanding of such complex BN preceramic polymer structures and permits to follow the polymer-to-ceramic transformation.