X-ray diffraction

摘要： Samples of Ag8Ge1-xMnxTe6 solid solutions with different manganese content (x = 0, 0.05, 0.1, 0.2) were prepared by fusing and further pressing their powders under the pressure of 0.6 GPa. In addition of Mn atoms to the Ag8GeTe6 compound leads to compression of their lattice. All p-type samples acquire a high resistance below the transition at temperatures of 180 - 220 K. The electrical conductivity of all compositions in the range of 220 - 300 K increases due to hopping mechanism, and at temperatures T > 320 K, a semiconductor characteristic is observed. By studying impedance spectra of samples, it was established that at 80 K solid solutions behave like a homogeneous dielectric material. At high temperatures and frequencies of an external electric field, a significant role of grain boundaries in conductivity was revealed. The dielectric anomaly occurring at low frequencies is also associated with an effect that manifests itself in the grain boundary.

摘要： In this study, In2S3 thin films have been deposited on ITO and fluorine-tinoxide FTO coated glass substrates by single source vacuum thermal evaporation annealed in vacuum a 300°C - 400°C for 1 h. The samples structure was characterized by X-ray diffraction, revealing the quadratic structure of In2S3 and the crystallinity depends on the temperature of annealing and nature of substrate. The various structural parameters, such as, crystalline size, dislocation density, strain and texture coefficient were calculated. The optical properties show that the refractive index dispersion data obeyed the single oscillator of the Wemple-DiDomenico model. By using this model, the dispersion parameters and the high-frequency dielectric constant were determined. The Hall Effect has been studied at room temperature. The Hall voltages, the Hall coefficient (RH) and mobility (μH) have been measured at different magnetic and electric fields. The films show n-type behavior irrespective of temperature and composition.

摘要： Coal fly ash is considered an industrial by-product derived from coal combustion in thermal power plant. It is one of the most complex anthropogenic materials. Its improper disposal has become an environmental concern and resulted in a waste of recoverable resources. The aim of this paper is to study the physico-chemical characteristics of binders based on coal fly ash and lime in order to develop an eco-cement. The various characterization tests carried out are X-ray fluorescence, X-ray diffraction, compressive strengths, thermophysical properties and setting time. X-ray fluorescence and X-ray diffraction were used to determine the chemical composition and phases of fly ash, lime and binders. This allowed us to see that the chemical composition of fly ash is similar to that of cement. Compressive strengths of mortars containing 20%, 40%, 60% and 80% of fly ash have shown that fly ash has a long-term positive effect which might be related to a pozzolanic activity. The L3 binder consisting of 60% of coal fly ash and 40% lime has a higher compressive strength than the others. The binder setting start time is greater than that of cement but shorter than that of lime. The study of the thermophysical properties of the L3 binder shows that it has a higher thermal resistance than cement mortar. Moreover, it heats up less quickly because of its low effusivity compared to that of the latter. This analysis highlighted the principal characteristics that must be taken into account to use coal fly correctly in lime-based materials.

摘要： 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 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.

摘要： The novel polycrystalline Bi0.85Gd0.15CuxFe1-xO3 (x = 0, 0.025, 0.05, 0.075, 0.10) multiferroics are synthesized by the usual solid-state reaction route. The synthesis of the desired phase has been verified by the X-ray Diffraction (XRD) patterns. With major structural phases, few traces of secondary phases of Bi2Fe4O9 and Bi25FeO40 appear for all the compositions. A discontinuous series of structural changes with varying compositions are observed for the doped samples. The bulk density (ρB) increases with Cu content reaches the highest at x = 0.05 and then declines. The complex initial permeability and dielectric characterizations are performed by Wayne Kerr Impedance Analyzer. The x = 0.05 samples having maximum density exhibit the highest permeability (μi’) implying a close relation between μi’ and the density. The reduction of μi’ at higher Cu concentration is due to the low density of the samples associated with the increased intragranular pores. The dielectric constant (ε’) is measured against frequency in the range 1 kHz - 10 MHz. It is perceived that ε’ falls with the rise in frequency up to 100 kHz. This dielectric dispersion is observed at a lower frequency as a result of interfacial polarization outlined by Maxwell-Wagner. The maximum ε’ is obtained for x = 0.025 composition. In the low-frequency range, the AC conductivity σAC is practically independent of frequency and resembles the DC conductivity (σDC). In the vicinity of high frequency recognized as the hopping region, σAC rises since the conductive grains are more active at high frequencies. The co-doping with Gd and Cu in BiFeO3 ceramics enhances the magnetic and dielectric properties of the ceramics and hence can be utilized for fabricating multifunctional devices.

摘要： Goethite(a-FeOOH)is one of the most abundant minerals on the Earth surface,occurring in temperate,tropical and equatorial climates.Fe in goethite can be substituted by many cations such as Al,Ni for instance.A large amount of research has been conducted on the effect of varying elemental compositions(mainly Al-content)on the spectral features of goethites with most of the studies based on materials synthesized with different elemental ratios.The different elemental ratios,however,may not only affect the composition of the products but also their crystallinity and/or particle size and shape.Both parameters are known to affect results of both X-ray diffraction(XRD)and infrared spectroscopy(IR).These methods are predominantely used to characterize goethites.In the present study,therefore,a significant set of natural goethites was considered in order to investigate the effect of elemental composition on XRD and IR results.The focus was on crystallised samples which had a limited chemical variability but artefacts caused by the presence of admixtures could be excluded in most cases.First of all Rietveld refinement was optimized based on varying different parameters.A fairly good correlation of Rietveld derived crystallite sizes and specific surface area determined by N-adsorption(SSA)was found which proves the importance of considering the crystallite size parameters for Rietveld refinement and at the same times proves the quality of it.Using IR spectroscopy yet published relations of band position and Al-content could be confirmed despite the fact that the range of Al-contents was small.However,the band position of the Fe–O stretching,previously used as proxy for crystallinity assessment,was found to be least variable hence contradicting yet published results.Controversial results were also published for the effect of the Al-content on the position of the asymmetric FeOH stretching band at 450 cm.The goethites investigated in the present study indicate that the crystallite size determines the band position rather than the Al-content which is at least valid for the limited range of Al-contents.The results of the present study indicate that using synthetic sample sets bears the problem that more than one parameter might show systematic differences(e.g.crystallite size in a set of chemically varied goethites).The paper,therefore,provides IR reference data based on a set of natural well crystallised goethites.

摘要： In this work, TiO2 powders were prepared by high energy vibrating ball milling. X-ray diffraction (XRD), Scanning electron microscopy (SEM) and Photon cross correlation spectroscopy (PCCS with Nanophox) were used to determine the crystallite size of anatase TiO2. Depending on the grinding conditions (short grinding time, ball diameter, stainless steel ball and grinding powder ratio), the crystallite size decreased from 34 nm to 8 nm. The average diameter of a TiO2 particle with 8 nm crystals was ~221 nm. No structural phase transition was observed during milling.

摘要： Asphaltenes have always been an attractive subject for researchers.However,the application of this fraction of the geochemical field has only been studied in a limited way.In other words,despite many studies on asphaltene structure,the application of asphaltene structures in organic geochemistry has not so far been assessed.Oil-oil correlation is a wellknown concept in geochemical studies and plays a vital role in basin modeling and the reconstruction of the burial history of basin sediments,as well as accurate characterization of the relevant petroleum system.This study aims to propose the Xray diffraction(XRD)technique as a novel method for oil-oil correlation and investigate its reliability and accuracy for different crude oils.To this end,13 crude oil samples from the Iranian sector of the Persian Gulf region,which had previously been correlated by traditional geochemical tools such as biomarker ratios and isotope values,in four distinct genetic groups,were selected and their asphaltene fractions analyzed by two prevalent methods of XRD and Fouriertransform infrared spectroscopy(FTIR).For oil-oil correlation assessment,various cross-plots,as well as principal component analysis(PCA),were conducted,based on the structural parameters of the studied asphaltenes.The results indicate that asphaltene structural parameters can also be used for oil-oil correlation purposes,their results being completely in accord with the previous classifications.The average values of distance between saturated portions(d_(r))and the distance between two aromatic layers(d_(m))of asphaltene molecules belonging to the studied oil samples are 4.69Aand 3.54A,respectively.Furthermore,the average diameter of the aromatic sheets(L_(a)),the height of the clusters(L_(c)),the number of carbons per aromatic unit(C_(au)),the number of aromatic rings per layer(R_(a)),the number of sheets in the cluster(M_(e))and aromaticity(f_(a))values of these asphaltene samples are 10.09A,34.04A,17.42A,3.78A,10.61Aand 0.26A,respectively.The results of XRD parameters indicate that plots of dr vs.d_(m),d_(r) vs.M_(e),d_(r) vs.f_(a),d_(m) vs.L_(c),L_(c) vs.L_(a),and f_(a) vs.L_(a) perform appropriately for distinguishing genetic groups.A comparison between XRD and FTIR results indicated that the XRD method is more accurate for this purpose.In addition,decision tree classification,one of the most efficacious approaches of machine learning,was employed for the geochemical groups of this study for the first time.This tree,which was constructed using XRD data,can distinguish genetic groups accurately and can also determine the characteristics of each geochemical group.In conclusion,the obtaining of structural parameters for asphaltene by the XRD technique is a novel,precise and inexpensive method,which can be deployed as a new approach for oil-oil correlation goals.The findings of this study can help in the prompt determination of genetic groups as a screening method and can also be useful for assessing oil samples affected by secondary processes.

摘要： Numerous exotic properties have been discovered in Dirac Semimetals(DSMs) and Weyl Semimetals(WSMs). In a given DSM/WSM, the Dirac/Weyl nodes usually coexist with other bulk states, making their respective contribution elusive. In this work, we distinguish the role of bulk states from the tilted Dirac nodes on the transport properties in DSMs. Specifically, we applied pressure to a type-II DSM material, PtTe2, and studied its pressure modified electronic and lattice structure systematically by using in situ transport measurements and X-ray diffraction(XRD). A pressure-induced transition at about 20 GPa is revealed in the transport properties, while the layered lattice structure is robust against pressure as illustrated in XRD measurement results.Density functional theory(DFT) calculations suggest that this is originated from the Lifshitz transition in the bulk states. Our findings provide evidence to identify the bulk states’ influence on transport from the topologically-protected DSM states in the DSM material.

摘要： The multiferroic ceramics Bi_(0.8)Ba_(0.2)Fe_(1-x)Sb_(x)O_(3)with x=0,0.01,and 0.02 were synthesized using the solid-phase reaction technique.The samples were sintered at two different temperatures,850°Cand 900°C.Scanning electron microscopy revealed the effect of antimony concentration on grain size and formation.The effect of Sb-doping on the crystal structure and ferroelectric properties of these ceramics was investigated using X-ray diffraction,Raman spectroscopy,and dielectric measurements.The dielectric constant was enhanced upon Fe^(3+)substitution by Sb^(3+)without affecting the dielectric loss of the ceramics.The tetragonal distortion of the rhombohedral symmetry of BiFeO_(3)caused by Ba-doping at Bi 3þsite was lifted by Sb-doping at Fe^(3+)site.