X-Ray Diffraction, Electron Paramagnetic Resonance and Optical Absorption Study of Bauxite

The bauxite mineral obtained from Araku, Vishakapatnam district of Andhra Pradesh, India is used in the present work. Structural characterization was performed by X-ray diffraction (XRD). The mineral was found to be gibbsite in phase. The transitional metal ions present were investigated using electron paramagnetic resonance (EPR) and optical absorption spectra. The EPR results suggest that Fe3+ has replaced Al3+ in the unit cell of bauxite. The optical absorption spectrum is due to Fe3+ which indicates that it is in distorted octahedral environment. The near-infrared (NIR) spectrum is due to water fundamentals and combination overtones, which confirm the formula of the compound. The impurities in the mineral are identified using spectroscopic techniques.

AN INCREMENTAL METHOD OF X-RAY DIFFRACTION QUANTITATIVE PHASE ANALYSIS OF SAMPLESCONTAINING AMORPHOUS MATERIAL

A new method for quantitative X-ray diffraction phase analysis of a powder misture has been developed according to Popovic's doping method. The weight fraction of amorphous material in the analysed sample is obtained. For a multicomponent system in which (n-2) pure phases are added into an n-phase compnent sample and theweight fractions of all n phases can be determined by the method. The test results of confirmation agree well with the theory.

Ultra-fast x-ray-dynamic experimental subsystem

Ultra-fast x-ray-dynamic experimental subsystem is a facility which can provide femtosecond hard x-ray sources using a femtosecond laser interacting with plasmas. By utilizing these ultra-fast x-rays as a probe, combined with a naturally synchronized driver laser as a pump, we can perform dynamic studies on samples with a femtosecond time resolution. This subsystem with a four-dimensional ultra-high spatiotemporal resolution is a powerful tool for studies of the process of photosynthesis, Auger electron effects, lattice vibrations, etc. Compared with conventional x-ray sources based on accelerators, this table-top laser-driven x-ray source has significant advantages in terms of the source size, pulse duration, brightness, flexibility, and economy. It is an effective supplement to the synchrotron light source in the ultrafast detection regime.

Preparation of Organic Semiconductor PTCDA and Studies on Its Crystal Structure and the Absorption Spectrum

Organic semiconductoe 3,4,9,10-perylenetetracarboxylic dianhydride (PTCDA) has been synthetized with 1,8-naphthalic anhydride using chemical method.X-ray diffraction spectrum shows that it is monoclinic.Visible absorption spectrum shows that its gap band is 2.2 eV with singlet exciton bandwidth of 0.9 eV.

The application of synchrotron X-ray techniques to the study ofrechargeable batteries

The increased use of rechargeable batteries in portable electronic devices and the continuous develop-ment of novel applications （e.g. transportation and large scale energy storage）, have raised a strong de-mand for high performance batteries with increased energy density, cycle and calendar life, safety andlower costs. This triggers significant efforts to reveal the fundamental mechanism determining batteryperformance with the use of advanced analytical techniques. However, the inherently complex character-istics of battery systems make the mechanism analysis sophisticated and difficult. Synchrotron radiationis an advanced collimated light source with high intensity and tunable energies. It has particular ad-vantages in electronic structure and geometric structure （both the short-range and long-range structure）analysis of materials on different length and time scales. In the past decades, synchrotron X-ray tech-niques have been widely used to understand the fundamental mechanism and guide the technologicaloptimization of batteries. In particular, in situ and operando techniques with high spatial and temporalresolution, enable the nondestructive, real time dynamic investigation of the electrochemical reaction,and lead to significant deep insights into the battery operation mechanism. This review gives a brief introduction of the application of synchrotron X-ray techniques to the inves-tigation of battery systems. The five widely implicated techniques, including X-ray diffraction （XRD）, PairDistribution Function （PDF）, Hard and Soft X-ray absorption spectroscopy （XAS） and X-ray photoelectronspectroscopy （XPS） will be reviewed, with the emphasis on their in situ studies of battery systems during cycling.

X-ray diffraction enhanced imaging study of intraocular tumors in human beings

Diffraction enhanced imaging （DEI） with edge enhancement is suitable for the observation of weakly absorbing objects. The potential ability of the DEI was explored for displaying the microanatomy and pathology of human eyeball in this work. The images of surgical specimens from malignant intraocular tumor of hospitalized patients were taken using the hard X-rays from the topography station of Beamline 4W1A at Beijing Synchrotron Radiation Facility （BSRF）. The obtained radiographic images were analyzed in correlation with those of pathology. The results show that the anatomic and pathologic details of intraocular tumors in human beings can be observed clearly by DEI for the first time, with good visualization of the microscopic details of eyeball ring such as sclera, choroids and other details of intraocular organelles. And the best resolution of DEI images reaches up to the magnitude of several tens of μm. The results suggest that it is capable of exhibiting clearly the details of intraocular tumor using DEI method.

Experimental research on hydrophilic characteristics of natural soft rock at high stress state

In order to study features of rock–water interaction, a self-developed experimental system called Intelligent Testing System for Water Absorption in Deep Soft Rocks(ITSWADSR) was utilized to analyze the hydrophilic behaviors of natural soft rock at high stress state. Combining X-ray diffraction and mercury injection test, main influencing factors on hydrophilic characteristics were studied. According to the results, it could be concluded as the following:(1) the effective porosity, and the content of illite, illite/smectite formation(S = 5%) and kaolinite have positive correlation with the water absorption capacity of rock; meanwhile, the initial moisture content, fractal dimension of effective pores, illite/smectite formation(S = 30%) and chlorite present negative correlation;(2) among the positive factors, the ascending order is kaolinite, illite/smectite formation(S = 5%) and illite;(3) the descending order among the negative factors are chlorite, illite/smectite formation(S = 30%) and fractal dimension of the effective pores;(4) influence of effective porosity on the pressurized water absorbing capacity of rock is minimal, while it is maximal in the process of no pressurized water absorption.

Low temperature Pmmm and C2/m phases in Sr_2CuO_(3+δ) high temperature superconductor

A new low temperature Pmmm(120 K) phase was found in high temperature superconductor Sr_2 CuO_(3+δ), which was indicated as a pure electronic phase by resonant x-ray diffraction at Cu K-edge. As shown by x-ray absorption fine structure(EXAFS) and x-ray absorption near edge structure(XANES) at Cu K-edge, the strong charge density redistribution and local lattice fluctuations around Cu site at the onset of phase transition were due to the occurrence of superconductive coherence, the redistribution and fluctuation finished at Tc. Finally, the electron–lattice interaction was mainly elaborated to understand the superconductivity of Sr_2 CuO_(3+δ).

Unveiling anomalous lattice shrinkage induced by Pi-backbonding in Prussian blue analogues

Transition-metal(TM)-based Prussian blue and its analogues(TM-PBAs) have attracted considerable attention as cathode materials owing to their versatile ion storage capability with tunable working voltages. TM-PBAs with different crystal structures, morphologies, and TM combinations can exhibit excellent electrochemical properties because of their unique and robust host frameworks with well-defined<100> ionic diffusion channels. Nonetheless, there is still a lack of understanding regarding the performance dependence of TM-PBAs on structural changes during charging/discharging processes. In this study, in situ X-ray diffraction and X-ray absorption fine structure analyses elucidate the TMdependent structural changes in a series of TM-PBAs during the charging and discharging processes.During the discharging process, the lattice volume of Fe-PBA increased while those of Ni-and Cu-PBAs decreased. This discrepancy is attributed to the extent of size reduction of the cyanometallate complex([Fe(CN)_(6)]) via pi-backbonding from Fe to C due to redox flips of the low-spin Fe^(3+/2+) ion. This study presents a comprehensive understanding of how TM selection affects capacity acquisition and phase transition in TM-PBAs, a promising class of cathode materials.

Structure and chemical valence study of Sr_(n+1)Ru_nO_(3n+1)(n= 1, 2, ∞) series

Effect of structure parameter n and its coupling with the connection mode among RuO6 octahedra of Srn＋1RUnO3n＋1 （n = 1, 2, ∞） are investigated. The gradually enhanced rotation and tilting effect with increasing n are observed in Srn＋1RUnO3n＋1. Besides, the chemical valence of Ru is not changed, while the one of Sr gradually varies with increasing n, which highlights the great contribution of connection mode to the chemical environment. Our results show a strong n dependence on the connection mode between octahedra in Srn＋1RUnO3n＋1 （n = 1, 2, ∞）.

Determination of the sites of Fe atoms in Fe-substituted Mn12

In this paper neutron diffraction experiments were performed for Fe-substituted Mn12 in order to determine the sites of Fe atoms. The results of structure refinements for the sample with our accessed highest Fe content showed that all Fe atoms occupied Mn（3） sites in the Mn12 skeleton. The x-ray absorption fine structure experiments as well as multiple scattering simulations gave the same result. Thus we concluded that Fe atoms only occupied Mn（3） sites. This conclusion also means that Fe-substituted Mn12 series only includes the four single-molecule magnets of [Mn12-xFexO12（CH3COO）16（H2O）4]·2CH3COOH·4H2O （x = 1, 2, 3, and 4）, denoted by Mn11Fe1, Mn10Fe2, MngFe3, and Mn8Fe4, respectively.

Growth and Characterization of γ-Nd^(3+): LaSc_3(BO_3)_4 Crystal

A new laser crystal Nd0.05La0.95Sc3(BO3)4 up to 50mm(38mm(7 mm was grown by top-seeded solution growth method from a Li6B4O9 flux. The grown crystal was characterized by X-ray powder diffraction. Its crystal structure is monoclinic with space group Cc and the unit cell dimensions: a=12.066(5), b=9.864(2), c=7.740(3) ?,β= 105.48(5)(, V=887.8(6)?3, Z=4, Dc=3.81g/cm3, which belongs to low-temperature phase. The optical absorption of the crystal shows that NLSB has a strong absorption band at 807.7 nm, which is suitable for laser-diode pumping.

In operando study of orthorhombic V_(2)O_(5) as positive electrode materials for K-ion batteries

Herein, the electrochemical performance and the mechanism of potassium insertion/deinsertion in orthorhombic V_(2)O_(5) nanoparticles are studied. The V2O5 electrode displays an initial potassiation/depotassiation capacity of 200 mAh g^(−1)/217 mAh g^(−1) in the voltage range 1.5–4.0 V vs. K^(+)/K at C/12 rate, suggesting fast kinetics for potassium insertion/deinsertion. However, the capacity quickly fades during cycling, reaching 54 mAh g^(−1) at the 31st cycle. Afterwards, the capacity slowly increases up to 80 mAh g^(−1) at the 200th cycle. The storage mechanism upon K ions insertion into V2O5 is elucidated. In operando synchrotron diffraction reveals that V_(2)O_(5) first undergoes a solid solution to form K_(0.6)V_(2)O_(5) phase and then, upon further K ions insertion, it reveals coexistence of a solid solution and a two-phase reaction. During K ions deinsertion, the coexistence of solid solution and the two-phase reaction is identified together with an irreversible process. In operando XAS confirms the reduction/oxidation of vanadium during the K insertion/extraction with some irreversible contributions. This is consistent with the results obtained from synchrotron diffraction, ex situ Raman, X-ray photoelectron spectroscopy (XPS), and transmission electron microscopy (TEM). Moreover, ex situ XPS confirms the “cathode electrolyte interphase” (CEI) formation on the electrode and the decomposition of CEI film during cycling.

Growth and Characterization of Crystal

The crystal of Nd(0.06)Y(0.94)S(r)6Sc(BO3)(6) with the dimensions up to 35 mm x 28 mm x 13 mm was grown by a top-seeded solution growth method from Li6B4O9 flux. The grown crystal was characterized by X-ray powder diffraction. The optical absorption of the crystal shows that it has a strong absorption band at 8070 Angstrom, and the absorption coefficient is 2.17cm(-1) with a FWHM of 41 Angstrom, which can match with the wavelength of the diode-laser (LD) and is suitable for the LD pumping. Based on the Judd-Ofelt theory, the three parameters of line oscillator strength Omega((lambda)) (lambda = 2, 4 and 6) of the Nd3+ ion in the crystal were calculated as follows: Omega(2) = 1.194 x 10(-20), Omega(4) = 4.186 x 10(-20) and Omega(6) = 3.351 x 10(-20) cm(2), Which are relatively larger. The results indicate that the crystal Nd0.06Y0.94Sr6Sc(BO3)(6) may be a kind of high-efficient laser material for diode-pumped.

A Study of Chemical, Mineral Compositions (of Some Metals) and Natural Radioactivity in Porcelain and Ceramic Dinner Ware

Fifteen Porcelain and Ceramic Dinner Wares samples (collected from local commercial suppliers—Jeddah Saudi Arabia) were studied applying X-Ray Diffraction and Atomic Absorption techniques were used to study the Chemical, Mineral, Compositions Concentrations (of Some Metals). In addition, the Natural Radioactivity measurements of 226Ra, 232Th and 40K, was used by a high-purity germanium (HPGe) detector. X-ray diffraction results showed that the major mineral constituents of 15 samples were quartz (SiO2) (except one), minor and trace elements vary from sample to sample. Atomic absorption spectroscopy results of the concentrations for (Al, Pb, Bi, U, Th and K) in (ppm) showed that Al2O average was 10.3 (ppm) (10%) less than the acceptable value. PbO, its average was 1.65 ppm which was slightly greater than the allowed value 1.35 ppm. Bi concentrations for all samples were lower than (DL < 10). For most samples U, concentrations were lower than (DL < 5) except samples C9 and C11. Th concentrations ranged from LDL (<1 to 52.88) and were much greater than the acceptable value 7.24 ppm except samples P1, P2, P4. The potassium concentration average was greater than the acceptable value. The average concentrations of 238U, 232Th and 40 K were (83.83, 91.05 and 751.07) Bq/kg dry. The radium equivalent activity concentration Raeq (Bq/kg) (302.61) was less than recommended value (370), gamma dose rate D (nGy/h) average (140.15) was much higher than the recommended value (60) (UNSCEER). Deff (mSv/year) and Hix were below the published admissible limit ≤ 1 and the risk is negligible. This study offers needed information for consumers at exposure risk and is useful to be found in terms of radiation protection.

Interface regulation of Cu_(2)Se via Cu–Se–C bonding for superior lithium-ion batteries

Transition metal selenides have aroused great attention in recent years due to their high theoretical capacity.However,the huge volume fluctuation generated by conversion reaction during the charge/discharge process results in the significant electrochemical performance reduction.Herein,the carbon-regulated copper(I)selenide(Cu_(2)Se@C)is designed to significantly promote the interface stability and ion diffusion for selenide electrodes.The systematic X-ray spectroscopies characterizations and density functional theory(DFT)simulations reveal that the Cu–Se–C bonding forming on the surface of Cu2Se not only improves the electronic conductivity of Cu_(2)Se@C but also retards the volume change during electrochemical cycling,playing a pivotal role in interface regulation.Consequently,the storage kinetics of Cu_(2)Se@C is mainly controlled by the capacitance process diverting from the ion diffusion-controlled process of Cu2Se.When employed this distinctive Cu_(2)Se@C as anode active material in Li coin cell configuration,the ultrahigh specific capacity of 810.3 mA·h·g^(−1)at 0.1 A·g^(−1)and the capacity retention of 83%after 1,500 cycles at 5 A·g^(−1)is achieved,implying the best Cu-based Li^(+)-storage capacity reported so far.This strategy of heterojunction combined with chemical bonding regulation opens up a potential way for the development of advanced electrodes for battery storage systems.

CaMoO_4:Dy^(3+),K^+ near White Light Emitting Phosphor:Structural,Optical and Dielectric Properties

Undoped, Dy^3＋ doped and Dy^3＋, K^＋ codoped calcium molybdate phosphors have been synthesized by solid-state reaction method. X-ray diffraction studies reveal the tetragonal structure of the prepared phosphors having crystallite size 15-50 nm. Scanning electron microscopy （SEM） studies reveal the morphology and crystallite size of the prepared phosphors. Photoluminescence studies indicate that there are blue and yellow emissions at 489 and 576 nm, respectively corresponding to Dy^3＋ ion. The introduction of K＋ ion significantly influences the blue and yellow emissions which causes the near white light emission from this codoped phosphor. The intense absorption peak of the codoped phosphor at 210 nm is attributed to the band gap and a shoulder at 240 nm appears due to charge transfer from oxygen ions to neighbouring molybdenum ions. The band gap of the codoped phosphor is calculated as 5.5 eV from the absorption studies. The dielectric properties such as permittivity and dielectric loss are studied as a function of frequency.Acknowledgement The authors are thankful to the Department of Science and Technology, New Delhi （Government of India） for funding this work under the Project SR/FTP/PS-087/2010.

Different mechanisms of improving CH_(3)NH_(3)PbI_(3) perovskite solar cells brought by fluorinated or nitrogen doped graphdiyne

Fluorinated and nitrogen-doped graphdiyne(F/N-GDY)have been used in the active layer of perovskite solar cells(PSCs)for the first time.The introduction of heteroatoms turns out to be an effective method for boosted solar cells performance,which increases by 32.8%and 33.0%,better than the pristine or GDY doped PSCs.The enhanced performance can be attributed firstly to the superiority of F/N-GDY originated from the unique structure and optoelectronic properties of GDY.Then,both can further reduce surface defects and improve surface and bulk crystallinity than pristine GDY.What's more,efficiency increase caused by F-GDY is mainly attributed to the improvement of fill factor(FF),while the higher short-circuit current(Jsc)plays more important role by N-GDY doping.Most importantly,the detailed mechanism brought about by doping of F-GDY or N-GDY is expounded by systematical characterizations,especially the synchrotron radiation technique.Doping of F-GDY causes Pb and forms new Pb-F bonds between F-GDY and Pb ions.Doping of N-GDY or GDY brings about Pb(N-GDY doping induces more deviation than that of GDY due to the participation of imine N),improving its electron density and conductivity.

Characterization of optical transitions of Eu^(3+) in lanthanum oxychloride nanophosphor

This paper presented the studies on the optical properties and calculation of spectral parameters of europium doped lanthanum oxychloride nanophosphor for their possible applications in optoelectronic devices. The compound was doped with 0.1 mol% Eu3＋ ions. The X-ray diffraction study of prepared sample suggested the tetragonal structure with particle size in the range of 18–21 nm. The photoluminescence （PL） emission spectra showed the bright emission in orange-red region from 580 to 630 nm. The most intense emission peak at 621 nm was due to transition 5D0→7F2 in energy levels of Eu3＋ ions. The spectral parameters were calculated from the absorption and emission spectra using Judd-Ofelt intensity parameters. The calculated values of the oscillator strength corresponding to the three transitions 7F1→5D1, 7F1→5D2 and 7F0→5D2 observed at 535, 472 and 465 nm in absorption spectra were 0.30×10–6, 1.36×10–6 and 0.63×10–6, respectively. The value of transi- tion probability （A）, stimulated emission cross-section （ ） and radiative lifetime （τrad） corresponding to 621 nm emission peak （transition 5D0→7F2） were 308 s–1, 1.22×10–21 cm2 and 3.24×10–3 s, respectively.

Structural Studies on Fe_(60)Cu_(40) System Bimetals of Mechanical Alloying

Mechanical alloying (MA), which has been described by Benjamin, is an industrialpowder metallurgy method known from the 1970s. In recent years, MA producesmany new materials. Especially it can be used to synthesize amorphous alloy whichcannot be alloyed ordinarily by rapid liquid quenching (including metals which areimmiscible in liquid state, or in composition region near non-cocrystalline point), sothis method has been studied intensively in preparing amorphous alloys. Anotheruse of the method is to extend the solid state solution of certain immiscible metals.