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At least 1,585 records · Page 88

Reversible Mg insertion into chevrel phase Mo6S8 cathode: Preparation, electrochemistry and X-ray photoelectron spectroscopy study

Highlights: • Surface modification of Mo6S8 to enhance the reactivity against Mg. • Mechanism study using XPS and EIS. • Excellent Mg-ion battery performance. - Abstract: Electrical energy storage is absolute for complete usage of all renewable energy sources. Herein, we have studied the electrochemical performance of Chevrel phase Mo{sub 6}S{sub 8} as cathode material towards rechargeable Mg battery. Solution chemistry route is adopted for the synthesis of Mo{sub 6}S{sub 8.} The morphology, phase purity is analyzed by Scanning Electron Microscopy, Transmission Electron Microscopy, and X-Ray Diffraction techniques. The cyclic Voltammetry and Galvanostatic charge-discharge studies confirmed the reversibility of Mg-ion insertion. Herein, Mo{sub 6}S{sub 8} cubes show excellent capacity retention of 70 mAh g{sup −1} for 200 cycles at C/5 rate. The role of CNT in improving rate performance was also demonstrated. The reasonable reversible capacity, rate performance, and cycling stability reveal the feasibility of Mo{sub 6}S{sub 8} material for future rechargeable Mg battery. In order to study the kinetics of Chevrel phase compound upon cycling, EIS study was carried out. The redox process upon insertion/extraction is investigated by X-ray Photoelectron spectroscopy which shows no change in oxidation state of a transition metal.

25 ENERGY STORAGE↗

Photocatalytic activity of electrospun MgO nanofibres: Synthesis, characterization and applications

Highlights: • MgO nanofibres with high photocatalytic activity were successfully fabricated. • Electrospinning method via PVA/magnesium precursor based system was used. • Dye degradation of MgO nanofibres was compared with spherical MgO nanoparticles. • MgO nanofibres exhibited excellent photocatalytic activity against Reactive Yellow. • MgO nanofibres show a great potential in efficient treatment of dye effluents. - Abstract: One dimensional MgO nanofibres with high photocatalytic activity were fabricated using the electrospinning method via a polyvinyl alcohol (PVA)/magnesium precursor based system and the dye degradation efficacy of MgO nanofibres was compared with MgO nanospheres. Optimum electrospinning parameters including suitable magnesium precursors were investigated and the formation of MgO nanofibres were confirmed with scanning electron microscopy (SEM) and energy dispersive x-ray (EDX) mapping. Furthermore, the crystalline lattice structure and surface roughness of fabricated nanofibres were evaluated using transmission electron microscopic-electron diffraction mode (TEM-SAED) and atomic force microscopy (AFM), respectively. Fabricated MgO nanofibres exhibited excellent photocatalytic degradation activity against widely used model reactive dye, Reactive Yellow (RY). In contrast to MgO nanospheres, electrospun MgO nanofibres completely degraded the reactive dye under UV irradiation. These photocatalytic MgO nanofibres show a great potential to be used in efficient treatment of industrial dye effluents.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

A facile synthesis of metal nanoparticle - graphene composites for better absorption of solar radiation

Herein, a facile chemical approach has been adopted to prepare silver nanoparticles (AgNPs)- graphene (G) composite to study photothermal effect. Sodium borohydride (SBH), a strong reducing agent has been selected for this work. Effect of SBH concentrations on optical behavior of AgNPs-G composite was also investigated. Resultant materials were characterized by various techniques including X-ray diffraction (XRD), fourier transform infrared spectroscopy (FTIR), optical absorption, scanning electron microscopy (SEM) and transmission electron microscopy (TEM). SEM micrographs confirm wrapping of AgNPs into graphene whereas XRD analysis reveals their particle size variation between 47 nm to 69 nm. Optical studies throw a light on their strong absorption behavior towards solar radiation.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Effect of Yttrium Addition on the Microstructure and Mechanical Properties of Cu-Rich Nano-phase Strengthened Ferritic Steel

Due to the brittle problem of Cu-rich nano-phase strengthened ferritic steel (CNSFS) after air aging, the effect of Y addition in CNSFS was systemically investigated in the present work. The microstructure, tensile fracture morphology and oxide layer of the steels were surveyed by optical microscope and scanning electron microscope. Transmission electron microscope with the combination of energy-dispersive x-ray spectroscopy and selected area electron diffraction was used to analyze the morphology, size, number density, chemical compositions and crystal structure for nano-crystalline precipitates. Microstructural examinations of the nano-crystalline precipitates show that Cu-rich precipitates and Y compounds in the range of 2-10 and 50-100 nm, respectively, form in the Y-containing steel; meanwhile, the average size of nano-crystalline precipitates in Y-containing steel is larger, but the number density is lower, and the ferritic grains are refined. Furthermore, the tensile strength and ductility of Y-containing steel after air aging are improved, whereas the tensile strength is enhanced and the ductility decreased after vacuum aging. The drag effect of Y makes the oxide layer thinner and be compacted. Tensile properties of CNSFS after air aging are improved due to the refined grains, antioxidation and purification by the addition of Y.

36 MATERIALS SCIENCE↗

Optimization of the Dy Content in Single Crystalline GdBCO Bulk Superconductors Fabricated in Air Via Top-Seeded Infiltration Growth Process

Single-crystalline bulk GdBa{sub 2}Cu{sub 3}O{sub 7−δ} (GdBCO) superconductors were fabricated with top-seeded infiltration-growth technique (TSIG) in air by adding the different amounts of Dy{sub 2}BaCuO{sub 5} (Dy-211) particles (5, 10, 15, 20, 25, 30, 35, and 40 wt%). All the samples show superconducting critical temperature at ∼93 K with sharp transition irrespective of the chemical composition. X-ray diffraction measurements confirmed that all the samples were single domain with high alignment. Microstructural studies through scanning electron microscopy showed that TSIG-processed GdBCO samples contained 211 phase particles of two different sizes, i.e., ∼2–4 and ∼10 μ m. The addition of Dy-211 phase particles led to a significant enhancement of critical current density (J{sub c}) at 77 K. GdBCO superconductor with the addition of 20 wt% of Dy-211 showed the highest J{sub c} of 45.5 kA/cm {sup 2} at 77 K and self field.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Microstructure and Magnetic Properties of Ba{sub 0.95}Y{sub 0.05}Fe{sub 12−x}Co{sub x}O{sub 19} Hexaferrites

Magnetoplumbite-type (M-type) barium ferrites doped with different Y–Co doping content Ba{sub 0.95}Y{sub 0.05}Fe{sub 12−x}Co{sub x}O{sub 19} (x = 0, 0.1, 0.2, 0.3, 0.4, and 0.5) were successfully prepared by ceramic process and investigated in this paper for the first time. X-ray diffraction were used to analyze the phase of the prepared sample. The scanning electron microscopy (SEM) was used to measure the morphology, and magnetic properties were measured by vibrating sample magnetometer (VSM). The results of XRD show that the single phase of M-type barium ferrites was obtained with the increase of Co content (x), but α-Fe{sub 2}O{sub 3} occurred when x exceeds 0.3. The SEM results exhibit the uniform plane hexagonal structures of M-type ferrites with all range of Co doping content. VSM results display that magnetization (M{sub s}) and coercivity (H{sub c}) show the same tendency that their values first increase and then decrease with the increase of Co content.

36 MATERIALS SCIENCE↗

Exfoliation of graphene oxide and its application in improving the electro-optical response of ferroelectric liquid crystal

Near complete exfoliation and reduction of lyophilized graphene oxide (GO) has been carried out at temperature as low as 400 °C. The structural characterizations of the reduced GO have been performed using X-ray diffraction, Fourier transform infrared spectroscopy, and Raman spectroscopy techniques. The morphological studies were carried out using scanning electron microscopy. The synthesized GO finds an application in improving the switching performance of a liquid crystal (LC) mixture by remarkably modifying the physical properties, such as spontaneous polarization and rotational viscosity of the ferroelectric LC (FLC) material which in turn resulted into faster response of the FLC. The present study explores the possibility of low temperature thermal reduction of GO along with its application in improving the properties of LC based display systems.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Proton-Conducting Composites Based on the Cs{sub 4}(HSO{sub 4}){sub 3}(H{sub 2}PO{sub 4}) Compound

Proton-conducting composites xCs{sub 4}(HSO{sub 4}){sub 3}(H{sub 2}PO{sub 4}) + (1–x)AlPO{sub 4} in the composition range x = 0.9–0.5 have been obtained. Their transport properties are studied by impedance spectroscopy. The dependences of the phase composition of the materials on the component ratio are investigated by X-ray diffraction analysis. The spatial phase distribution in the materials is analyzed using scanning electron microscopy.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Corrosion Behavior of Plasma-Nitrided 904L Austenitic Stainless Steel in Hydrofluoric Acid

A new type of high-chromium nickel molybdenum super austenitic stainless steel, 904L, has excellent corrosion resistance in acidic environments. However, the service life of 904L decreases significantly in a mixed acid system that includes hydrogen fluoride and sulfuric acid. In this article, different plasma nitriding processes were used to modify the surface of 904L stainless steel. X-ray diffraction was used to analyze the phase composition after nitriding; scanning electron microscopy and atomic force microscopy were used to examine the surface morphology after nitriding; electrochemical noise and electrochemical methods were used to study the localized corrosion behavior and the damage mechanism of the ion nitride layer; and the effect of the plasma nitride layer on the corrosion resistance was explored. The results show that with increasing nitriding time, the thickness of the nitride layer increased. Ion nitriding resulted in the coarsening of the 904L austenitic stainless steel surface. A long nitriding treatment time resulted in the precipitation of CrN in the modified layer, depleting the chromium from the matrix and remarkably reducing the corrosion resistance.

36 MATERIALS SCIENCE↗

Low frequency sonochemical synthesis of nanoporous amorphous manganese dioxide (MnO{sub 2}) and adsorption of remazol reactive dye

Nanoporous amorphous-MnO{sub 2} was synthesized by sonochemical process (sonication) on the solid manganese (II) acetate tetrahydrate (Mn(CH{sub 3}COO){sub 2}.4H{sub 2}O) in 0.1 M KMnO{sub 4}. The product was characterized by X-ray diffraction (XRD), morphology of the material was scanned by Field Emission Scanning Electron Microscopy (FE-SEM) and absorptions of MnO{sub 2} bonding was characterized by Fourier Transform Infra-Red Spectrometer (FT-IR). Remazol reactive dye or Red 3BS, was used in the adsorption study using nanoporous amorphous-MnO{sub 2}. In batch experiment, 10 ppm of Remazol reactive dye was used and experiment was carried out at room temperature. Adsorption of Remazol dye on 0.2g synthesized nanoporous amorphous-MnO{sub 2} showed 99 – 100% decolorization.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Mechanical Behavior of UO 2 at Sub-grain Length Scales: Quantification of Elastic, Plastic and Creep Properties via Microscale Testing

Techniques were developed to measure properties at sub-grain scales using depleted Uranium Oxide (d-UO2) samples heat-treated to obtain different grain sizes and oxygen stoichiometries, through three main tasks: 1) sample processing and characterization, 2) microscale and conventional testing and 3) modeling. Grain size and crystallography were characterized using Scanning Electron Microscopy (SEM), in conjunction with Electron Backscattering Diffraction (EBSD) and Electron Channeling Contrast Imaging (ECCI). Grains were then carefully selected based on their crystallographic orientations to perform ex-situ micromechanical tests with samples machined via Focused Ion Beam (FIB), with emphasis on micro-cantilever bending. These experiments were performed under controlled atmospheres, to insure stoichiometry control, at temperatures up to 700 °C and allowed measurements involving elastic (effective Young’s modulus), plastic (critical resolved shear stresses) and creep (creep strain rates) behavior. Conventional compression experiments were performed simultaneously to compare with the ex-situ measurements and study potential size effects. Modeling was implemented using anisotropic elasticity and inelastic constitutive relations for plasticity and creep based on kinematics and kinetics of dislocation glide that account for the effects of crystal orientation, and stress. The models will be calibrated and validated using the experimental data. This project provided insight on correlations among stoichiometry, crystallography and mechanical behavior in advanced oxide fuels, provided valuable experimental data to validate and calibrate mesoscale fuel performance codes and also a framework to measure sub-grain scale mechanical properties that should be suitable for use with irradiated samples due to small volumes required. The goals and metrics of the ongoing study of thermo-mechanical behavior in depleted uranium dioxide (d-UO 2 ) outlined in this project have been concluded successfully, resulting in: 1) the successful fabrication, processing, and characterization of large-grained samples with various orientations (up to and including single crystals) having stoichiometric and hyper-stoichiometric O/U ratios; 2) formulation, calibration, and validation of a crystal plasticity constitutive model to describe the creep deformation of UO 2 at the sub-grain length scale (single crystal level) at intermediate temperatures; 3) the successful calibration of a crystal plasticity constitutive model to describe the elasto-plastic deformation of microcantilever beams, also at moderate temperatures. Samples were prepared from natural uranium oxide powder of production-quality provided by Areva. The powder was pressed in a die to a pressure of 100 MPa to produce green pellets with no sintering aids, lubricants, or any other additives. The green pellets were then heated up to 1700 °C under ultra-high purity argon atmosphere (~1 ppm O2). The atmosphere was then changed to 79% Argon, 21% O 2 and the temperature was held at 1700 °C for 2 hours to sinter the pellets under oxidative conditions [1] that are known to increase grain growth kinetics in UO 2 [2]. Samples were then cooled down under Ar-4%H2 atmosphere to reduce the samples back to stoichiometric UO 2 . For macro-scale procedures, testing of UO 2 samples with large grains was performed at 1200 °C using a modified load frame capable of applying dead-weight loads to ensure constant stress conditions, while displacement of the sample produced by the applied load was measured with high precision micrometers to obtain strains. Stress steps were used during testing and the strains were monitored to measured creep strain rates under steady state for each level of stress used, so that stress exponents could be obtained. The results of the mechanical testing, along with sample geometry and crystal orientation of the grains in the samples, as well as post-test sample characterization were used to formulate a viscoplastic model to account for steady state (stage II) creep behavior, along with basic assumptions from crystal plasticity and kinematic constraints due to testing fixtures. In the micro-scale, testing of microcantilever beams at temperatures ranging from 25 to 570 °C was performed in-situ with a scanning electron microscope with a special attachment to apply load and measure displacement while the samples were at temperature. The load-displacement curves obtained showed linear behavior before fracture for all temperatures attempted except 570 °C, where clear deviations from non-linearity were observed before fracture. These deviations were consistently observed for all samples tested for a given orientation. A viscoplastic model was used to account for the presence of inelastic strain, along with basic assumptions from crystal plasticity and beam theory. These models were kept as simple as possible, and results from tests performed in a set of samples with a given crystal orientation were used to calibrate the material constants for the model, while results from a different sample set were then used for validation, thus satisfying the conditions of all main tasks within the parameters of this project. Details of these efforts are outlined in this report.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

ZnO:Gd nanocrystals for fluorescent applications

Gadolinium doped ZnO crystals within the solubility limit of gadolinium in ZnO matrix were prepared by solid state reaction technique. The method is relatively less expense and enables the production in large scale. The samples were characterised by X-ray diffraction (XRD), energy dispersive X-ray spectroscopy (EDS), scanning electron microscopy (SEM), UV/Vis diffuse reflectance spectroscopy and photoluminescence techniques. Fluorescent property studies of gadolinium doped ZnO at room temperature show enhanced visible light emission due to the defects and oxygen vacancies produced via doping. This work reports the impact of gadolinium doping in the structural, optical and luminescent properties of ZnO in detail.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Analysis of the Corrosion Behavior of an A-TIG Welded SS 409 Weld Fusion Zone

AISI 409 (SS 409) ferritic stainless steel is generally used as the thick gauge section in freight train wagons, in ocean containers, and in sugar refinery equipment. Activating the flux tungsten inert gas (A-TIG) welding process can reduce the welding cost during fabrication of thick sections. However, corrosion behavior of the A-TIG weld fusion zone is a prime concern for this type of steel. In the present work, the effect of the A-TIG welding process parameters on the corrosion behavior of a weld fusion zone made of 8-mm-thick AISI 409 ferritic stainless-steel plate has been analyzed. Potentiodynamic polarization tests were performed to evaluate the corrosion behavior. The maximum corrosion potential (E{sub corr}) was shown by the weld made using a welding current of 215 A, a welding speed of 95 mm/min, and a flux coating density of 0.81 mg/cm{sup 2}. The minimum E{sub corr} was observed in the weld made using a welding current of 190 A, a welding speed of 120 mm/min, and a flux coating density of 1.40 mg/cm{sup 2}. The current study also presents the inclusive microstructure–corrosion property relationships using the collective techniques of scanning electron microscopy, energy-dispersive x-ray spectroscopy, and x-ray diffraction.

36 MATERIALS SCIENCE↗

Effect of processing parameters on the formation of C{sub f}/LAS composites/Ag−Cu−Ti/TC4 brazed joint

C{sub f}/LAS composites were successfully jointed to TC4 alloy with Ag−Cu−Ti filler by vacuum brazing. The interfacial microstructure of TC4/C{sub f}/LAS composites joints was characterized by employing scanning electron microscope (SEM), energy dispersive spectrometer (EDS), X-diffraction (XRD) and transmission electron microscopy (TEM). The determination of the thin interfacial reaction layer (TiSi{sub 2} + TiC layer) was realized by TEM. The effect of holding time on the interfacial microstructure and shear strength were investigated. With the increasing holding time, the thickness of diffusion layer, Ti{sub 3}Cu{sub 4} layer, and TiSi{sub 2} + TiC layer increased obviously, on the contrary, that of Ti−Cu intermetallic compound layers decreased gradually. Besides, blocky Ti{sub 3}Cu{sub 4} phase was coarsened when the joint was brazed at 890 °C for 20 min, which deteriorated the mechanical properties of the joint dramatically. The interfacial evolution of TC4/C{sub f}/LAS composites joint and the formation of TiSi{sub 2}, TiC, Ti{sub 3}Cu{sub 4}, TiCu and Ti{sub 2}Cu phases were expounded. The maximum shear strength of 26.4 MPa was obtained when brazed at 890 °C for 10 min. - Highlights: •The thin interface reaction layer was determined to be TiSi{sub 2} + TiC layer by TEM. •Holding time had influence on the interfacial microstructure and joint properties. •Microstructural evolution mechanism and reactions of brazed joints were expounded.

36 MATERIALS SCIENCE↗

Influence of the Laser Scanning Rate on the Structure of Rotating Lattice Single Crystal Lines

Localized controlled heating of glass with a continuous wave laser has introduced the possibility of engineering the lattice of recently discovered rotating lattice single (RLS) crystals and thus obtaining novel metamaterials. On this account, we report the role of the laser scanning speed on the lattice structure of a model system: Sb 2 S 3 straight RLS crystal lines created in a 16SbI 3 -84Sb 2 S 3 glass. The electron backscatter diffraction analysis shows that above a critical laser scanning speed the lattice rotates along the direction of scanning, the rate of lattice rotation is relatively insensitive to scanning speed, and the growth front is symmetric. In contrast, for laser scanning speeds below this critical value, the rate and direction of lattice rotation are strongly affected by the speed. Further, the growth front becomes asymmetric, which promotes the formation of new grains misoriented by ≤10°. These observations are reported on in terms of the relative dominance of the temperature gradient from laser scanning vis-á-vis the intrinsic preferred crystallographic direction of crystal growth. In addition to providing guidelines for fabricating the RLS crystal of the desired rate of the lattice rotation, new insight is gained for the mechanism of plumose formation in spherulitic crystals.

36 MATERIALS SCIENCE↗

Identification and Quantification of Carbon Phases in Conversion Fuel for the Transient Reactor Test Facility

As part of an overall effort to convert US research reactors to low-enriched uranium (LEU) fuel, a LEU conversion fuel is being designed for the Transient Reactor Test Facility (TREAT) at the Idaho National Laboratory. TREAT fuel compacts are comprised of UO{sub 2} fuel particles in a graphitic matrix material. In order to refine heat transfer modeling, as well as determine other physical and nuclear characteristics of the fuel, the amount and type of graphite and non-graphite phases within the fuel matrix must be known. In this study, we performed a series of complementary analyses, designed to allow detailed characterization of the graphite and phenolic resin based fuel matrix. Methods included Scanning Electron Microscopy, Raman spectroscopy, and X-ray Diffraction. Our results indicate that no single characterization technique will yield all of the desired information; however, through the use of statistical and empirical data analysis, such as curve fitting, partial least squares regression, volume extrapolation and spectra peak ratios, a degree of certainty for the quantity of each phase can potentially be obtained. Although no one type of analysis has provided a complete determination of the quantities and identities of all carbon phases present in the fuel matrix, additional information has been gathered and is being used to refine future analysis methods. From the three types of quantification performed, results have been within 1% (92.8%, 93.02% and 93.6% for BSE image analysis, XRD and Raman spectroscopy, respectively). More work remains to identify any trace crystalline carbonaceous phases that may be present, quantify any traces that are identified, and develop and use further complementary bulk phase quantification techniques. (authors)

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Characterization of the Uranium-Bearing Products of the Ammonia Injection Remediation Method - 15707

Commissioned in 1943, the Hanford Site is the home of the world's first full-scale nuclear production facility. After more than 40 years of processing, improper discharge and failed storage tanks have resulted in the contamination of the Hanford vadose zone with radiologically contaminated waste. Remediation methods considered for the area include sequestration of the mobile uranium by injection of ammonia (NH{sub 3}) gas. Injection of this reactive gas increases the pore water pH, promoting the dissolution of soil minerals; a subsequent re-establishment of natural conditions is believed to result in the recrystallization of those soil minerals and the co-precipitation of uranium phases. Characterization of the precipitates formed when the ammonia (NH{sub 3}) injection method, proposed for the Hanford vadose zone, is applied to synthetic pore water on a laboratory scale. This involves: Identification of the uranium-bearing phases; A study of the effect of pore water constitution on the phases produced. Synthetic pore water solutions were prepared to mimic selected constituents of the pore water from the Hanford 200 Area: Varying constituent concentrations; Observations led to modifications to increase relative uranium content: 200 ppm → 500 ppm U; Substituted sodium silicate for silicic acid. Dried samples were analyzed by SEM-EDS and powder X-ray diffraction (XRD). A suspension in ethanol was prepared and analyzed by Transmission Electron Microscope (TEM) with Selective Area Electron Diffraction (SAED). Studied and applied geochemical modeling software (Visual Minteq and Geo-chemist's Workbench) for speciation and prediction of potential species formed. Discussion/Conclusions: - SEM-EDS Analysis: Scanning electron microscopy revealed areas of high average atomic weight which would be confirmed to be uranium-rich by energy dispersive spectroscopy analysis. The samples prepared with a more than two-fold increase in uranium concentration did not show the crystal-like forms spotted in the lower [U] samples. The samples prepared with silicic acid substituted in showed little to no uranium precipitation [not shown]. - Diffraction Analysis: Powder XRD analysis of the low [U] samples confirmed the presence of repeating crystalline patterns in the precipitate samples. Nitratine (NaNO{sub 3}) showed a massive presence, potentially obscuring significant peaks in the low [U] samples. Though it was not predicted, there was a tentative match for cejkaite (Na{sub 4}(UO{sub 2})(CO{sub 3}){sub 3}). Elevated uranium samples showed none of the needle-like crystalline shapes [diffraction data pending]. TEM - SAED confirmed the presence of a polycrystalline phase. Data analysis is complex but a comparison of average d-spacings with those of reference minerals could further support a match with cejkaite. - Geochemical Modeling: The system conditions were input into geochemical modeling software to predict the forms present throughout the reaction process. The model was used to demonstrate that the pH of the system could be increased using [NH{sub 4}{sup +}] in solution to better represent the system. Using the [NH{sub 4}{sup +}] increase, the changes in significant species with increasing pH were observed. Future Work: Repeat samples will be prepared and analyzed to bolster any potential identification. Promising samples will be submitted to the PNNL's EMSL facility, which is better equipped to perform the required analyses. An expanded study on the impact of carbonate (CO{sub 3}{sup 2-}) on the phases produced.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Clathrate XI K 58 Zn 122 Sb 207 : A New Branch on the Clathrate Family Tree

Abstract The compositional screening of K‐Zn‐Sb ternary system aided by machine learning, rapid exploratory synthesis using KH salt‐like precursor and in situ powder X‐ray diffraction yielded a novel clathrate type XI K 58 Zn 122 Sb 207 . This clathrate consists of a 3D Zn‐Sb framework hosting K + ions inside polyhedral cages, some of which are reminiscent of known clathrate types while others are unique to this structure type. The complex non‐centrosymmetric structure in the tetragonal space group was solved by means of single crystal X‐ray diffraction as a 6‐component twin due to pseudocubic symmetry and further confirmed by high‐resolution synchrotron powder X‐ray diffraction and state‐of‐the‐art scanning transmission electron microscopy. The electron‐precise composition of this clathrate yields narrow‐gap p ‐type semiconductor with extraordinarily low thermal conductivity due to displacement or “rattling” of K cations inside oversized cages and as well as to twinning, stacking faults and antiphase boundary defects.

Cox, Tori↗