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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

High-Fidelity Analysis of ULF Wave Mode Structure Following Interplanetary Shock Compression of the Dayside Magnetopause Using MMS Multi-Point Observations

During the 9 March 2018 event with two consecutive interplanetary shocks compressing the dayside magnetosphere, the azimuthal mode structure and frequency spectrum of ultra low frequency magnetic pulsations are resolved using a cross-spectral analysis based on high-fidelity multi-probe Magnetospheric Multiscale Mission (MMS) magnetometer data. The results based on the MMS 4 and MMS 3 pair of measurements show that shock arrival leads to low mode (|m| ≤ 3) magnetic fluctuations in the Pc4-5 regimes, and smaller spatial scale fluctuations implied by the dominant high mode numbers are observed after both shock signatures hit and passed the magnetosphere. Detailed evolution of the mode structure is also shown for the first shock to reveal the development of high mode structure from a bump-on-tail distribution at m≈20 to a dominant peak at m≈50 in about 10 min. In addition, an interesting change of sign in m from negative to positive is observed as MMS crosses ~11 MLT pre-noon, which is consistent with the picture of wave generation by dayside magnetopause compression and then anti-sunward propagation. Finally, for both shocks, the contribution of higher frequency waves (Pc-4 range compared with Pc-5) to the total wave power is found to be negligible before and after the shock impact, but it becomes more significant during the shock impact.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2018

Structure Sensitivity of Acrolein Hydrogenation by Platinum Nanoparticles on Ba x Sr 1- x TiO 3 Nanocuboids

The structure sensitivity of Pt nanoparticles (Pt N ) for gas-phase acrolein (AC) hydrogenation was probed for Pt N on Ba x Sr 1- x TiO 3 nanocuboid supports with (0 0 1) facets in a combined theoretical and experimental study. The in situ selectivity for allyl alcohol increased with the increase of the Sr concentration in the support, which corresponds to modifications in the stable Winterbottom shape and lattice strain of the Pt nanoparticles as a result of the interfacial energy between Pt and the Ba x Sr 1- x TiO 3 supports. “Local model” nanofacets of the Pt surface, edge, and corner morphologies were developed as compact representations of adsorption and reaction sites. DFT was used as the primary modeling tool for the equilibrium adsorption states. We argue that adsorption on edge sites is critically important for the overall allyl alcohol selectivity of Pt N catalysts. A simple model was developed to represent Pt N strain effects caused by its interaction with the substrate. Bader topological atom, spherical volume averaging charge, and modified bond valence sum analyses were used to understand the bonding structure. Density of states analysis was performed for the structures of Pt N , adsorbed AC, and intermediate products to examine adsorbate–particle interactions. The simulated hydrogenation of AC on Pt N nanofacets was compared to the in situ hydrogenation of AC by Pt N on Ba x Sr 1- x TiO 3 to examine the effects of facet, edge, and corner sites on the overall selectivity.

bio-inspired↗
DOE OSTI2015

High indium non-polar InGaN clusters with infrared sensitivity grown by PAMBE

Studies on the optical properties of InGaN alloy of relatively higher indium content are of potential interest to understand the effect of indium content on the optical band gap of epitaxial InGaN. We report the growth of self assembled non-polar high indium clusters of In{sub 0.55}Ga{sub 0.45}N over non-polar (11-20) a-plane In{sub 0.17}Ga{sub 0.83}N epilayer grown on a-plane (11-20)GaN/(1-102) r-plane sapphire substrate using plasma assisted molecular beam epitaxy (PAMBE). Such structures are potential candidates for high brightness LEDs emitting in longer wavelengths. The high resolution X-ray diffraction studies revealed the formation of two distinct compositions of In{sub x}Ga{sub 1−x}N alloys, which were further confirmed by photoluminescence studies. A possible mechanism for the formation of such structure was postulated which was supported with the results obtained by energy dispersive X-ray analysis. The structure hence grown when investigated for photo-detecting properties, showed sensitivity to both infrared and ultraviolet radiations due to the different composition of InGaN region.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Structure, magnetic and complex impedance analysis of (1-x)BaTiO{sub 3}- xMgFe{sub 2}O{sub 4} composite

MgFe{sub 2}O{sub 4} was synthesized by using sol-gel auto-combustion technique and coupled with BaTiO{sub 3} using the conventional solid state reaction method with different weight fraction of x = 0.00, 0.02, 0.04, 0.06 and 0.08 to form (1-x)BaTiO{sub 3} - xMgFe{sub 2}O{sub 4} composite. The structure, magnetic properties and complex impedance analysis of the composite samples were studied using X-ray diffraction technique (XRD), scanning electron microscopy (SEM) and vibrating sample magnetometer (VSM) and High-frequency response analyzer (HFRA) respectively. XRD patterns showed a single phase tetragonal BaTiO{sub 3} for each composition due to the very small amount of MgFe{sub 2}O{sub 4}. The hysteresis loop confirmed that the composite has soft magnetic properties by addition of MgFe{sub 2}O{sub 4}. Small coercive field, HC has been recorded and it decreased with the increasing of MgFe{sub 2}O{sub 4} weight fraction. However, magnetization increased when the amount of MgFe{sub 2}O{sub 4} is increased. Impedance analysis conducted in range of 0.1 Hz to 10 MHz showed two depressed semicircle arcs for samples with MgFe{sub 2}O{sub 4} due to the resistive and capacitive behavior of the bulk and grain boundaries of the samples.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

Nondestructive Evaluation of Alkali-Silica Reaction in High-Strength Concrete for Aging Structures Sustainability

Concrete is a multiphase geo-material, which is utilized extensively in passive supporting and shielding structures at nuclear facilities. Chemo-mechanical degradation of concrete in old structures is a challenge to sustainability of aging commercial light water reactors. Alkali-silica reaction (ASR) is a common slowly evolving chemo-mechanical damage mechanism of concrete, which could take tens of years to reach the threshold stage when visible cracks appear in a concrete structure. In ASR, concrete constituents react with each other, namely the alkalis in the pore solution of hydrated cement paste (mostly K{sup +}OH{sup -} and Na{sup +}OH{sup -}) react with non-crystalline silica (SiO{sub 2}) of the aggregates to form highly hydrophilic gel. At sufficient levels of ambient relative humidity (typically above 85%), imbibition of water causes expansion of the ASR gel, which results in cracking of constrained reinforced concrete and ultimate structural weakening below safety margin levels. Stability and functional performance of concrete structures potentially suffering from chemo-mechanical deterioration due to ASR is evaluated in a multi-stage process involving material evaluation and structural engineering analysis. Existing methods used by industry for concrete material evaluation are based on extrusion of cores from multiple locations in a structure, and destructive laboratory tests on cores. Because each destructive test requires separate core extrusion, the total number of cores taken from the structure at once could be numbering in hundreds. Laboratory tests include petrography (high resolution optical microscopy of core sections) to develop damage rating index (DRI) score of concrete cores. Another test may involve chemical pore solution extraction from cores, and solution speciation analysis using inductively coupled plasma and mass spectroscopy (ICP/MS). Other tests may consist of mechanical evaluation of cores strength and fracture toughness. The DRI score of concrete material as well as other information obtained from the laboratory tests is subsequently used in structural engineering calculations, where stresses in the entire structure are modeled to evaluate its safety and mechanical stability. Extrusion of a large number of cores is highly undesirable for evaluation of nuclear facility concrete structures. The amount of destructive material testing could be minimized by developing methods for in-situ NDE of ASR to quantify the amount of deterioration that is occurring in the structure, and to identify areas in the structure where more deterioration may be occurring.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Quantum electrodynamic cascade structure in a standing linearly polarised wave

We have performed an analysis of plasma structures formed as a result of the quantum electrodynamic (QED) cascade development in the field of a standing linearly polarised plane wave at various field amplitudes. In view of the spatially inhomogeneous cascade dynamics and complicated particle motion, it is proposed to use spatial distributions of plasma density averaged over the half-period of the field, i.e. integral structures. Based on the analysis of of particle trajectories and integral structures with and without allowance for the QED cascade, various plasma structures are revealed and the amplitude thresholds of their occurrence are determined. It is shown that the integral structure maxima may arise not only at the electric field nodes or antinodes, as in a circularly polarised field, but also in the intermediate regions between them. (paper)

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2015

L isteria monocytogenes exopolysaccharide: origin, structure, biosynthetic machinery and c‐di‐ GMP ‐dependent regulation

Summary Elevated levels of the second messenger c‐di‐ GMP activate biosynthesis of an unknown exopolysaccharide ( EPS ) in the food‐borne pathogen L isteria monocytogenes . This EPS strongly protects cells against disinfectants and desiccation, indicating its potential significance for listerial persistence in the environment and for food safety. We analyzed the potential phylogenetic origin of this EPS , determined its complete structure, characterized genes involved in its biosynthesis and hydrolysis and identified diguanylate cyclases activating its synthesis. Phylogenetic analysis of EPS biosynthesis proteins suggests that they have evolved within monoderms. Scanning electron microscopy revealed that L . monocytogenes EPS is cell surface‐bound. Secreted carbohydrates represent exclusively cell‐wall debris. Based on carbohydrate composition, linkage and NMR analysis, the structure of the purified EPS is identified as a β‐1,4‐linked N ‐acetylmannosamine chain decorated with terminal α‐1,6‐linked galactose. All genes of the pss A ‐ E operon are required for EPS production and so is a separately located pss Z gene. We show that P ss Z has an EPS ‐specific glycosylhydrolase activity. Exogenously added P ss Z prevents EPS ‐mediated cell aggregation and disperses preformed aggregates, whereas an E72Q mutant in the presumed catalytic residue is much less active. The diguanylate cyclases D gc A and D gc B , whose genes are located next to pss Z , are primarily responsible for c‐di‐ GMP ‐dependent EPS production.

Köseoğlu, Volkan K.↗
DOE OSTI2016

Study of the internal structure, instabilities, and magnetic fields in the dense Z-pinch

Z-pinches are sources of hot dense plasma which generates powerful x-ray bursts and can been applied to various areas of high-energy-density physics (HEDP). The 26-MA Z machine is at the forefront of many of these applications, but important aspects of HEDP have been studied on generators at the 1 MA current level. Recent development of laser diagnostics and upgrade of the Leopard laser at Nevada Terawatt Facility (NTF) give new opportunities for the dense Z-pinch study. The goal of this project is the investigation of the internal structure of the stagnated Z pinch including sub-mm and micron-scale instabilities, plasma dynamics, magnetic fields, and hot spots formation and initiation. New plasma diagnostics will be developed for this project. A 3D structure and instabilities of the pinch will be compared with 3D MHD and spectroscopic modeling and theoretical analysis. The structure and dynamics of stagnated Z pinches has been studied with x-ray self-radiation diagnostics which derive a temperature map of the pinch with a spatial resolution of 70-150 µm. The regular laser diagnostics at 532 nm does not penetrate in the dense pinch due to strong absorption and refraction in trailing plasma. Recent experiments at NTF showed that shadowgraphy at the UV wavelength of 266 nm unfolds a fine structure of the stagnated Z-pinch with unprecedented detail. We propose to develop laser UV diagnostics for Z pinches with a spatial resolution <5 μm to study the small-scale plasma structures, implement two-frame shadowgraphy/interferometry, and develop methods for investigation of strong magnetic fields. New diagnostics will help to understand better basic physical processes in Z pinches. A 3D internal structure of the pinch and characteristic instabilities will be studied in wire arrays with different configurations and compared with 3D MHD simulations and analytical models. Mechanisms of “enhanced heating” of Z-pinch plasma will be studied. Fast dynamics of stagnated plasma will be studied to estimate its contribution to the Doppler broadening of x-ray lines. Development of “necks” and “hot spots” will be studied with high-resolution UV diagnostics, an x-ray streak camera, and x-ray spectroscopy. Laser initiation of hot spots in Z pinches will be tested. A Faraday rotation diagnostic at 266 nm will be applied to 1-10 MG magnetic fields. For magnetic fields B>20 MG, suggested in micropinches, Cotton-Mouton and cutoff diagnostics will be applied. A picosecond optical Kerr shutter will be tested to increase a sensitivity of UV methods for application at multi-MA Z pinches. The proposal is based on the experimental capability of NTF. The Zebra generator produces 1-1.7 MA Z-pinches with electron plasma density of 10 20 -10 21 cm -3 , electron temperature of 0.5-1 keV, and magnetic fields >10 MG. The Leopard laser was upgraded to energy of 90-J at 0.8 ns. This regime will be used for laser initiation of hot spots. A further upgrade to energy of 250-J is suggested for laser-Z-pinch interaction. A picosecond regime will be used for optical gating. A 10-TW Tomcat laser at NTF is available for the high energy UV laser probing of the Z-pinch. Two graduate students will develop new optical and x-ray diagnostics, carry out experiments, and process experimental data. Other students will be involved in the design and fabrication of loads, supporting regular optical and x-ray diagnostics, and data processing. The new plasma diagnostics may be applied to HEDP experiments at NTF and other multi-MA generators. The feasibility of the research plan is based on the experience of the scientific team in Z-pinch plasma physics, laser physics, development of new plasma diagnostics, and the experimental capability of NTF. The experimental group of Dr. V. V. Ivanov (UNR) collaborates with a group for Z pinch MHD modeling of Dr. J. P. Chittenden (Imperial College, London), and theoretical group of Dr. D. D. Ryutov (LLNL). The suggested research ideas are supported by preliminary experiments.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2018

Creation and Shaping of Three-Dimensional Ultrafine-Grain Materials

On account of their improved physicomechanical characteristics, materials with ultrafine-grain and nanocrystalline structure are of great interest in manufacturing and elsewhere. There has been considerable research on methods of producing such materials. The techniques most commonly used to produce three-dimensional ultrafine-grain materials are equal-channel angular pressing; cumulative rolling; intense rolling; and friction with mixing. However, little information is available regarding the influence of the shaping conditions on the structure and properties of three-dimensional ultrafine-grain materials. Accordingly, there is a pressing need to find effective structuring and shaping methods for the manufacture of parts from ultrafine-grain materials with enhanced performance. Analysis of structuring and shaping methods indicates that the production of high-quality parts from three-dimensional ultrafine-grain and nanocrystalline materials calls for the development of processes, equipment, and tools such that the physicomechanical characteristics and structure of the materials formed by intense plastic deformation are retained.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Transfer Learning-Based Independent Component Analysis

Understanding the underlying component structure is crucial for multivariate signal analysis. Among all the techniques that try to learn the latent structure, independent component analysis (ICA) is one of the most important and popular methods, which aims to extract independent components from multivariate signals and enables further analysis. For example, in electroencephalogram (EEG) analysis, artifacts filtering and disease detection are conducted based on the independent components of the signals. One critical challenge in existing ICA approaches is that the component extraction accuracy may degrade when the available data of a unit are limited. To address this issue, this paper proposes a transfer learning-based ICA method by innovatively transferring component distribution from a source domain, so that accurate component extraction results can be achieved even when only limited data are available in the target domain. To the best of our knowledge, this is the first work that leverages transfer learning to improve ICA accuracy with limited available data. In particular, we first extract all the independent components from the source domain by maximizing the log-likelihood function with a Newton-like method on a smooth manifold. Then for the target domain, the component with the largest negentropy is extracted in each round. To effectively leverage the knowledge from the source domain and to prevent the negative transfer, we try to find a component in the source domain that matches the component we are extracting. The probability density function of the matched component will then be used to improve the component extraction accuracy if such matched component can be found; otherwise, no knowledge will be transferred. Finally, numerical simulations and a case study with electrocardiogram (ECG) data are conducted, showing the effectiveness of the proposed method in transferring knowledge and reducing negative transfer.

42 ENGINEERING↗
DOE OSTI2020

MASTODON: An Open-Source Software for Seismic Analysis and Risk Assessment of Critical Infrastructure

Seismic analysis and risk assessment of safety-critical infrastructure like hospitals, nuclear power plants, dams, and facilities handling radioactive materials involve computationally intensive numerical models and coupled multiphysics scenarios. They are also performed in a strict regulatory environment that requires high software quality assurance standards, and in the case of safety-related nuclear facilities, a conformance to the American Society of Mechanical Engineers Nuclear Quality Assurance (NQA-1) standard. This paper introduces the open-source finite-element software, MASTODON (Multi-hazard Analysis of Stochastic Time-Domain Phenomena), which implements state-of-the-art seismic analysis and risk assessment tools in a quality-controlled environment. MASTODON is built on MOOSE (Multi-physics Object-Oriented Simulation Environment), which is a highly parallelizable, NQA-1 conforming, coupled multiphysics, finite-element framework developed at Idaho National Laboratory. MASTODON is capable of fault rupture and source-to-site wave propagation using the domain reduction method, nonlinear site response, and soil-structure interaction analysis, implicit and explicit time integration, automated stochastic simulations, and seismic probabilistic risk assessment. When coupled with other MOOSE applications, MASTODON can also solve strongly and weakly coupled multiphysics problems. This paper presents a summary of the capabilities of MASTODON and some demonstrative examples.

42 ENGINEERING↗
DOE OSTI2020

Visualization of the HIV-1 Env glycan shield across scales

The dense array of N-linked glycans on the HIV-1 envelope glycoprotein (Env), known as the “glycan shield,” is a key determinant of immunogenicity, yet intrinsic heterogeneity confounds typical structure–function analysis. Here, we present an integrated approach of single-particle electron cryomicroscopy (cryo-EM), computational modeling, and site-specific mass spectrometry (MS) to probe glycan shield structure and behavior at multiple levels. We found that dynamics lead to an extensive network of interglycan interactions that drive the formation of higher-order structure within the glycan shield. This structure defines diffuse boundaries between buried and exposed protein surface and creates a mapping of potentially immunogenic sites on Env. Analysis of Env expressed in different cell lines revealed how cryo-EM can detect subtle changes in glycan occupancy, composition, and dynamics that impact glycan shield structure and epitope accessibility. Importantly, this identified unforeseen changes in the glycan shield of Env obtained from expression in the same cell line used for vaccine production. Finally, by capturing the enzymatic deglycosylation of Env in a time-resolved manner, we found that highly connected glycan clusters are resistant to digestion and help stabilize the prefusion trimer, suggesting the glycan shield may function beyond immune evasion.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2018

Tunable Optical Behaviour and Room Temperature Ferromagnetism of Cobalt-Doped BaSnO{sub 3} Nanostructures

In this work, the effect of Co doping on the structural, vibrational, morphological, optical and magnetic behaviour of BaSnO{sub 3} nanostructures is reported. Pure and Co (1,3, and 5%)-doped barium stannate (BSO) nanostructures were prepared by conventional hydrothermal technique followed by calcination at 900 °C for 5 h. The single crystalline cubic phase was identified by XRD analysis and structural distortions associated with Co doping were evidenced by variation in microstarin and crystallite size. FTIR and Raman studies further confirm the structural quality of the prepared samples. FESEM analysis revealed the mixed morphology of prepared samples, and the chemical compositions of all the samples were analysed using EDAX studies. The absorption studies revealed the incorporation of dopant ions and their effect on the bandgap subsequently in samples. The presence of defects and paramagnetic centres in the samples were confirmed by PL and EPR analyses. Magnetization studies demonstrated that pure BSO exhibits characteristic diamagnetism at room temperature and the addition of Co into Ba–Sn–O lattice drives the F-centre exchange interactions which results in the ferromagnetic behaviour. Hence, the occurrence of diamagnetic to ferromagnetic transition at room temperature with addition of Co as a dopant was identified.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Phase separation at the dimer-superconductor transition in Ir 1-x Rh x Te 2

The detailed evolution of the local atomic structure across the (x, T) phase diagram of transition metal dichalcogenide superconductor Ir 1–x Rh x Te 2 (0≤x≤0.3, 10 K≤T≤300 K) is obtained from high quality x-ray diffraction data using the atomic pair distribution function (PDF) method. Observed hysteretic thermal structural phase transition from trigonal (P3¯m1) to triclinic (P1¯) dimer phase for low Rh content emphasizes intimate connection between the lattice and electronic properties. For superconducting samples away from the dimer/superconductor phase boundary structural transition is absent and the local structure remains trigonal down to 10 K. In the narrow range of compositions close to the boundary PDF analysis reveals structural phase separation, suggestive of weak first order character of the Rh-doping induced dimer-superconductor quantum phase transition. Samples from this narrow range show weak anomalies in electronic transport and magnetization, hallmarks of the dimer phase, as well as superconductivity albeit with incomplete diamagnetic screening. Furthermore, results suggest that the dimer and superconducting orders exist in the mutually exclusive spatial regions

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Identifying Topological Defects in Lamellar Phases through Contour Analysis of Complex Wave Fields

Lamellar phases frequently contain structural imperfections that significantly affect their behaviors and properties. Our previous research successfully reconstructed real-space configurations of defective lamellar phases from diffuse scattering patterns, indicating the presence of phase vortices as a potential method for identifying topological defects disrupting the smectic ordering. Here, this report presents a mathematical framework using regularized wave fields to represent defective lamellar structures in real space. Phase singularities, resulting from the interference of random waves and indicating lamellar order disruption, are identified through a contour integral. These wave fields, derived from coherent scattering in reciprocal space, were validated via computational benchmarks analyzing small-angle neutron scattering data from AOT surfactant solutions, facilitating further statistical analysis of the defects. Our study highlights the potential to extract meaningful information about topological defects in lyotropic phases by inversely analyzing experimentally measured two-point static correlations. Our method allows for detailed structural analysis of various lyotropic phases, both particulate and nonparticulate, in their quiescent states and facilitates quantitative investigation of defects’ role in phase transitions. By integrating small-angle scattering, deep learning, and vortex tangle analysis, our comprehensive approach shows promise in addressing complex challenges in the structural analysis of soft matter systems.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Impedance analysis of Al{sub 2}O{sub 3}/H-terminated diamond metal-oxide-semiconductor structures

Impedance spectroscopy (IS) analysis is carried out to investigate the electrical properties of the metal-oxide-semiconductor (MOS) structure fabricated on hydrogen-terminated single crystal diamond. The low-temperature atomic layer deposition Al{sub 2}O{sub 3} is employed as the insulator in the MOS structure. By numerically analysing the impedance of the MOS structure at various biases, the equivalent circuit of the diamond MOS structure is derived, which is composed of two parallel capacitive and resistance pairs, in series connection with both resistance and inductance. The two capacitive components are resulted from the insulator, the hydrogenated-diamond surface, and their interface. The physical parameters such as the insulator capacitance are obtained, circumventing the series resistance and inductance effect. By comparing the IS and capacitance-voltage measurements, the frequency dispersion of the capacitance-voltage characteristic is discussed.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

New Insights into Structural Evolution of LiNiO 2 Revealed by Operando Neutron Diffraction

LiNiO 2 (LNO) represents the end member in the compositional space of the LiNi 1-x-y Mn x Co y O 2 (as x and y approach zero) cathode system. Despite its high theoretical specific capacity (275 mAh/g), LNO suffers from phase transitions with large volume change and unfavorable reactions upon electrochemical cycling, which restricts its practical use in the application of lithium-ion batteries. While the contributing factor to the structural instability is commonly linked to the undesired volume collapse associated with the H2-H3 phase transition, detailed analysis of structural evolution following the entire route of phase transitions (H1-M-H2-H3) in real time under battery operating conditions remains a challenging task. In this work, we employ operando neutron diffraction to study the structural changes (crystal lattice, Li/Ni–O bond length, O–Ni–O bond angles, and LiO 2 /NiO 2 layer thickness) of LNO cathode in a home-built Li x NiO 2 || graphite full cell during Li + de-/intercalation. In particular, the anomalous increase(decrease) of Ni–O(Li–O) bond length at high SOC (>~85 %) in the H3 phase is discussed in the context of O 2- (2p)→Ni 4+ (3d) negative charge transfer.

25 ENERGY STORAGE↗
DOE OSTI2015

Structural evolution in the crystallization of rapid cooling silver melt

The structural evolution in a rapid cooling process of silver melt has been investigated at different scales by adopting several analysis methods. The results testify Ostwald’s rule of stages and Frank conjecture upon icosahedron with many specific details. In particular, the cluster-scale analysis by a recent developed method called LSCA (the Largest Standard Cluster Analysis) clarified the complex structural evolution occurred in crystallization: different kinds of local clusters (such as ico-like (ico is the abbreviation of icosahedron), ico-bcc like (bcc, body-centred cubic), bcc, bcc-like structures) in turn have their maximal numbers as temperature decreases. And in a rather wide temperature range the icosahedral short-range order (ISRO) demonstrates a saturated stage (where the amount of ico-like structures keeps stable) that breeds metastable bcc clusters. As the precursor of crystallization, after reaching the maximal number bcc clusters finally decrease, resulting in the final solid being a mixture mainly composed of fcc/hcp (face-centred cubic and hexagonal-closed packed) clusters and to a less degree, bcc clusters. This detailed geometric picture for crystallization of liquid metal is believed to be useful to improve the fundamental understanding of liquid–solid phase transition. - Highlights: • A comprehensive structural analysis is conducted focusing on crystallization. • The involved atoms in our analysis are more than 90% for all samples concerned. • A series of distinct intermediate states are found in crystallization of silver melt. • A novelty icosahedron-saturated state breeds the metastable bcc state.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗