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.     

Graphite Oxide and Aromatic Amines: Size Matters

Experimental and theoretical studies are performed in order to illuminate, for first time, the intercalation mechanism of polycyclic aromatic molecules into graphite oxide. Two representative molecules of this family, aniline and naphthalene amine are investigated. After intercalation, aniline molecules prefer to covalently connect to the graphene oxide matrix via chemical grafting, while napthalene amine molecules bind with the graphene oxide surface through π–π interactions. The presence of intercalated aromatic molecules between the graphene oxide layers is demonstrated by X‐ray diffraction, while the type of interaction between graphene oxide and polycyclic organic molecules is elucidated by X‐ray photoelectron spectroscopy. Combined quantum mechanical and molecular mechanical calculations describe the intercalation mechanism and the aniline grafting, rationalizing the experimental data. The present work opens new perspectives for the interaction of various aromatic molecules with graphite oxide and the so‐called “intercalation chemistry”.     

The analysis and comparison of two novel kinds of focusing elements as reflectors

In this article, two novel kinds of focusing elements as reflectors are analyzed and compared. One is the grooved Fresnel zone plate reflector with continuous phase‐correcting. The other called subzone paraboloid reflector, has the profile that consists of a series of paraboloids. Their diffraction efficiencies and bandwidths are described. The two elements still preserve the advantages of Fresnel zone plates, namely, low profile, high efficiency, and simple fabrication. Two dual‐reflector antennas using the proposed focusing elements as the main reflectors are simulated and the results show that these antennas have good radiation performances. © 2014 Wiley Periodicals, Inc. Int J RF and Microwave CAE 25:101–108, 2015.     

Enhanced properties for visible-light-driven photocatalysis of Ag nanoparticle modified Bi2MoO6 nanoplates

The visible light driven Bi₂MoO₆ photocatalyst doped with different contents of Ag nanoparticles was successfully synthesized by a combination of hydrothermal and sonochemical methods. The as-synthesized samples were characterized by X-ray diffraction (XRD), X-ray photoelectron spectroscopy (XPS), scanning and transmission electron microscopy (SEM and TEM) and UV–visible spectroscopy to investigate crystalline structure, morphology, composition and photocatalytic properties. XRD patterns and TEM images of the samples revealed pure phase orthorhombic Bi₂MoO₆ nanoplates without any detection of Ag dopant due to its low concentration and very tiny particle size. TEM images showed that Ag nanoparticles with the size of 10–15 nm were dispersed randomly on the surface of Bi₂MoO₆. The XPS analysis of Ag/Bi₂MoO₆ nanocomposites revealed the presence of additional metallic Ag. Photocatalytic activities of the Ag/Bi₂MoO₆ nanocomposites were evaluated by determining the degradation of rhodamine B (RhB) under visible light radiation. In this research, the 10 wt% Ag/Bi₂MoO₆ nanocomposites showed the best photocatalytic activity. The results suggest that the dispersion of Ag nanoparticles on the surface of Bi₂MoO₆ significantly enhances its photocatalytic activity.     

Raman and X-ray photoelectron spectroscopy study on the influence of La2O3 on the melt structure of SiO2–CaO–Al2O3–MgO

In order to gain more insights into the influence of rare earth elements on the melt structure of SiO₂–CaO–Al₂O₃–MgO glass ceramics, Raman and X-ray photoelectron spectroscopy techniques were used to study the influence of La₂O₃ on the Si–O/Al–O tetrahedron structure within SiO₂–CaO–Al₂O₃–MgO–quenched glass samples in this study. Results showed that some Raman peak shapes at low frequencies (200–840 cm^?1) changed significantly after the addition of La₂O₃, compared to the high frequency (840–1200 cm^?1) region that corresponds to the [SiO₄] structure, suggesting that the depolymerization of the low-frequency T–O–T (T=Si or Al) structure was more prevalent with La³⁺ addition. Besides, the depolymerization extent of the Si–O/Al–O tetrahedral network varied when the melt composition altered. Most notably, depolymerization is the most significant at a low CaO/SiO₂ ratio (0.25) and a high Al₂O₃ content (8%). Meanwhile, La³⁺ can promote the transformation of Si–O–Si and Al–O–Al bonds to the Si–O–Al ones, thereby forming a complex ionic cluster network interwoven with Si–O and Al–O tetrahedrons.     

Stabilization of 6H-Hexagonal SrMnO3 Polymorph by Al2O3 insertion

We demonstrate the structural evolution of polymorphic phases in Al₂O₃-inserted SrMnO₃ ceramics synthesized by solid state reaction. While the 4H-hexagonal phase is predominant in pure SrMnO₃ ceramics, a small amount of 6H-hexagonal polymorph is identified in addition to the primary 4H-hexagonal SrMnO₃ and the secondary hexagonal SrAl₂O₄ phases in the as-sintered ceramics, evidenced by x-ray diffraction and subsequent Rietveld refinement analyses. The existence of the 6H-hexagonal SrMnO₃ phase is corroborated using Raman spectroscopy. The chemical compositions and electronic structures of the Al₂O₃-inserted SrMnO₃ compounds are also examined using energy dispersive spectroscopy and x-ray photoelectron spectroscopy, respectively. The first-principles calculations reveal that there is no clear difference between the total energies of 4H- and 6H-hexagonal polymorphs regardless of the presence/absence of Sr and oxygen vacancies. Possible origins are discussed with the estimation of actual strain based on the refined lattice parameter of 6H SrMnO₃.     

Structural Cues for Understanding eEF1A2 Moonlighting

Spontaneous mutations in the EEF1A2 gene cause epilepsy and severe neurological disabilities in children. The crystal structure of eEF1A2 protein purified from rabbit skeletal muscle reveals a post-translationally modified dimer that provides information about the sites of interaction with numerous binding partners, including itself, and maps these mutations onto the dimer and tetramer interfaces. The spatial locations of the side chain carboxylates of Glu301 and Glu374, to which phosphatidylethanolamine is uniquely attached via an amide bond, define the anchoring points of eEF1A2 to cellular membranes and interorganellar membrane contact sites. Additional bioinformatic and molecular modeling results provide novel structural insight into the demonstrated binding of eEF1A2 to SH3 domains, the common MAPK docking groove, filamentous actin, and phosphatidylinositol-4 kinase IIIβ. In this new light, the role of eEF1A2 as an ancient, multifaceted, and articulated G protein at the crossroads of autophagy, oncogenesis and viral replication appears very distant from the “canonical” one of delivering aminoacyl-tRNAs to the ribosome that has dominated the scene and much of the thinking for many decades.     

A miniature triaxial apparatus for investigating the micromechanics of granular soils with in situ X-ray micro-tomography scanning

The development of a miniature triaxial apparatus is presented. In conjunction with an X-ray micro-tomography (termed as X-ray μCT hereafter) facility and advanced image processing techniques, this apparatus can be used for in situ investigation of the micro-scale mechanical behavior of granular soils under shear. The apparatus allows for triaxial testing of a miniature dry sample with a size of \mathrm{8}\hspace{0.17em}\mathrm{mm}\times \mathrm{16}\hspace{0.17em}\mathrm{mm} (diameter \times height). In situ triaxial testing of a 0.4–0.8 mm Leighton Buzzard sand (LBS) under a constant confining pressure of 500 kPa is presented. The evolutions of local porosities (i.e., the porosities of regions associated with individual particles), particle kinematics (i.e., particle translation and particle rotation) of the sample during the shear are quantitatively studied using image processing and analysis techniques. Meanwhile, a novel method is presented to quantify the volumetric strain distribution of the sample based on the results of local porosities and particle tracking. It is found that the sample, with nearly homogenous initial local porosities, starts to exhibit obvious inhomogeneity of local porosities and localization of particle kinematics and volumetric strain around the peak of deviatoric stress. In the post-peak shear stage, large local porosities and volumetric dilation mainly occur in a localized band. The developed triaxial apparatus, in its combined use of X-ray μCT imaging techniques, is a powerful tool to investigate the micro-scale mechanical behavior of granular soils.     

Coupling in situ experiments and modeling – Opportunities for data fusion,machine learning,and discovery of emergent behavior

This paper reviews recent studies, that not only includes both experiments and modeling components, but celebrates a close coupling between these techniques, in order to provide insights into the plasticity and failure of polycrystalline metals. Examples are provided of studies across multiple-scales, including, but not limited to, density functional theory combined with atom probe tomography, molecular dynamics combined with in situ transmission electron miscopy, discrete dislocation dynamics combined with nanopillars experiments, crystal plasticity combined with digital image correlation, and crystal plasticity combined with in situ high energy X-ray diffraction. The close synergy between in situ experiments and modeling provides new opportunities for model calibration, verification, and validation, by providing direct means of comparison, thus removing aspects of epistemic uncertainty in the approach. Further, data fusion between in situ experimental and model-based data, along with data driven approaches, provides a paradigm shift for determining the emergent behavior of deformation and failure, which is the foundation that underpins the mechanical behavior of polycrystalline materials.