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At least 955 records · Page 53
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Effect of Moisture and Feedstock Variability on the Rheological Behavior of Corn Stover Particles

Continuous feeding, processing, and handling of biomass powders is pivotal to the economic viability of integrated biorefineries. However, current challenges associated with the operational reliability of bulk solids handling and transport greatly impact the process economics and ultimately the widespread commercialization of integrated biorefineries. In this work, we examine the effect of moisture and feedstock variability on the flow behavior of corn stover biomass particles. The total flow energy, compressibility, shear properties, and wall friction angles were measured for corn stover samples A and B containing 0%, 15%, 25%, 50%, and 75% (mass fraction) moisture contents using a FT4 powder rheometer. In general, the flowability of both A and B was reduced when moisture was present as indicated by the stability and variable flow rate, compressibility, and shear tests. The 15% moisture sample had the highest flow energy, revealing the interplay between the increased surface tension and looser packing both of which were caused by liquid bridging. The 75% moisture sample had the highest compressibility and the lowest flowability factor (ff c ). The trend in wall friction angle was found to be dependent upon the surface hydrophobicity of the wall material. The wall friction angle on the hydrophilic, stainless-steel surface increased with moisture and therefore poses additional handling challenges. On the other hand, the wall friction angle on the hydrophobic polymer surfaces were the lowest for samples with intermediate moisture contents. Sample B had greater bulk density, smaller compressibility, and greater flowability than the sample A , as suggested by the compressibility and shear tests. The wall friction angle of sample B was higher than or equal to that of sample A depending on both the type and the surface roughness of the wall material.

09 BIOMASS FUELS↗
DOE OSTI2022

Materials design, synthesis, and transport properties of disordered rare-earth Zintl bismuthides with the anti -Th 3 P 4 structure type

The synthesis, structural elucidation, and transport properties of the extended series Ca 4–x RE x Bi 3 (RE = Y, La–Nd, Sm, Gd–Tm, and Lu; x ≈ 1) and Ca 4–x RE x Bi 3–δ Sb δ (RE = La, Ho, Er, and Lu; x ≈ 1, δ ≈ 1.5) are presented. Structural elucidation is based on single-crystal X-ray diffraction data and confirms the chemical drive of Ca4Bi3 with the cubic anti-Th 3 P 4 structure type (space group I4 ¯3d, no. 220, Z = 4) into a Zintl phase by the introduction of trivalent rare-earth atoms. The structure features complex bonding, heavy elements, and electron count akin to that of valence-precise semiconductors, making it an ideal target for thermoelectrics development. Introducing crystallographic site disorders at the cation site for the Ca 4–x RE x Bi 3 phase and both the cation and anion sites for the Ca 4–x RE x Bi 3–δ Sb δ phase brings about additional desirable characteristics for thermoelectric materials in the context of tuning knobs for lowering thermal conductivity. Electronic structure calculations of idealized Ca 3 YBi 3 and Ca 3 LaBi 3 compounds indicate the opening of indirect bandgaps at the Fermi level with magnitudes Eg = 0.38 eV and 0.57 eV, respectively. The electrical resistivity ρ(T) of some of the investigated phases measured on single crystals evolve in a metallic manner with magnitudes of order 1.4 mΩ cm near 500 K, thus supporting the notion of a degenerate semiconducting state, with the temperature dependence of the Seebeck coefficient α(T) suggesting the p-type behavior. Furthermore, the low electrical resistivity and the realization of a degenerate semiconducting state in the title phases present a window of opportunity for optimizing their carrier concentrations for enhanced thermoelectric performance.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Probing unintentional Fe impurity incorporation in MOCVD homoepitaxy GaN: Toward GaN vertical power devices

Unintentional impurity incorporation in GaN drift layers represents a challenging issue that can limit their potential performance in vertical power devices. In this paper, we focus on studying the origins of Fe impurity incorporation in metal-organic chemical vapor deposition (MOCVD) grown GaN materials. Acting as a compensator in n-type GaN drift layers, Fe impurities can reduce the electron mobility in GaN and limit the lowest controllable doping level. Two sources, the sample cleaning process and growth susceptor, were identified as the main mechanisms of Fe incorporation in the MOCVD GaN growth process. It was found that solvent cleaning of the wafer can introduce significant Fe contamination at the growth interface, which would slowly be incorporated into the GaN epilayer, thus causing background Fe impurity as high as 10 17 cm -3 level. Moreover, the Fe impurity in the coating material on the susceptor can introduce additional Fe impurity during the growth process. Our studies revealed that the Fe impurity level could be significantly suppressed by more than two orders when an alternative cleaning process was used and the susceptor surface was fully covered by substrates. Characterization of the Fe impurity concentrations was performed via secondary ion mass spectrometry. The trap level (E C - 0.57) eV from deep-level transient spectroscopy that had previously been attributed to Fe confirmed the carrier compensation effect from Fe. Room temperature Hall mobility as high as 1007 cm 2 /V s was achieved on the MOCVD grown low-Fe GaN. Results from this work will provide guidance for achieving high purity GaN toward high performance GaN vertical power devices.

42 ENGINEERING↗
DOE OSTI2024

Gas pore correlations in laser powder bed fusion of Al6061

Additive manufacturing (AM) of metal materials based on powder bed fusion technology is widely used now in many industries. A known limitation of this type of manufacturing is the formation of gas pores in the bulk material. Here we present a combined X-ray imaging and mid-infrared pyrometry study of pore formation in side-by-side tracks of Al6061 for different processing conditions using both in-situ and post-processing analysis. By carefully quantifying the distributions and correlations of pore positions, we show that an existing pore in one track often catalyzes the formation of another pore in an adjacent track. In a raster scan strategy commonly used to construct bulk material, this phenomenon has the result of forming subsurface perforations, or lines of pores transverse to the scanning direction in a rastered patch. If controlled, this effect can be eliminated to improve the yield strength of the build, or exploited to create programmable failures for specific purposes.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Produce ZrH Moderator Material

This reports complete Milestone M2.2.3 Produce zirconium hydride moderator material. In this milestone, we report the successful fabrication of FeCrAl alloys cladded zirconium hydride moderator. Different types of crucible designs were presented, including the basic design with bar cladding material, basic design with tube cladding material, and crucible design with position holding function. Mo and FeCrAl were used as the trial cladding materials. The welding techniques and procedures were reported and discussed. Totally three welding techniques were adopted in the development of moderator cladding, and they are electron beam welding (EBW), laser welding (LW), and gas tungsten arc welding (GTAW). After welding, all cladded crucibles were evaluated with two kinds of leak testing, the helium leak test for minor leakage and the bubble test for major leakage. Due to the concern of the poor neutronics performance, Mo was not ideal for future moderator cladding application. Therefore, detailed characterization of the Mo cladded zirconium hydride was not pursued. Instead, the characterization of FeCrAl cladded zirconium hydride was performed. We discussed two material conditions (i.e., as machined and pre-oxidized conditions) prior to the cladding process, evaluated thermal stability of cladded zirconium hydride moderator through directly measuring hydrogen release, and characterized the zirconium hydride following the thermal desorption measurement. The results showed pre-oxidized FeCrAl is capable of efficiently preventing hydrogen release from the moderator assembly.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Detecting Thermally-Induced Spinodal Decomposition with Picosecond Ultrasonics in Cast Austenitic Stainless Steels

Destructive techniques to monitor nuclear reactor component health may not always be available during service, as they are time-consuming and often require pre-installed inspection coupons. Non-destructive evaluation (NDE) techniques can bridge this gap by rapidly identifying the state of mission-critical reactor components, via inference between NDE-measurable material properties and those of ultimate interest, such as ductility and toughness. Here, we demonstrate one such inference about the health of thermally aged cast austenitic stainless steels. Observations of surface acoustic wave peak (SAW) splitting correlate with spinodal decomposition-induced embrittlement as destructively measured by Charpy impact energy. Elastodynamic calculations and molecular dynamics simulations of the effects of spinodal decomposition on elastic moduli support that the new acoustic modes present are due to stiffening in the δ-ferrite domains. Finally, this discovery enables one to probe structure-property relationships in materials in a greatly accelerated manner, suggesting that similar inference methods can be used to determine material fitness-for-service, or to quickly uncover new structure-property relationships.

304-type stainless steel↗
DOE OSTI2022

Horizontal Split Table Conceptual Design for Advanced Reactor Validation

Oak Ridge National Laboratory and Lawrence Livermore National Laboratory are collaborating to develop a conceptual design for a horizontal split table for use in performing critical experiments. The goal of this design effort is to provide nuclear data testing and validation capabilities for advanced reactors such as pebble-bed high-temperature gas-cooled reactors, molten salt reactors, and heat pipe microreactor, but it could also be used for the current generation of reactors. The first concept being explored for the horizontal split table, a pebble-bed design based on the HTR-10 reactor, is described in this paper. A critical configuration corresponding to a footprint of about 4.5 m 2 was determined with SCALE/KENO-VI to fit the planned dimensions of the horizontal split table. The similarity of the pebble-bed design and the HTR-10 reactor application was assessed using SCALE/TSUNAMI, and a similarity coefficient $c_k$ of 0.9982 was obtained, proving that the concept will be useful for nuclear data validation and assimilation of pebble-bed type advanced reactors. In the proposed design, the materials with the highest $k_{eff}$ sensitivity are graphite and uranium, demonstrating that particular care must be given to carbon-related cross-section data. The effect of mechanical uncertainties between the fixed and moving tables was also assessed by calculating the reactivity change caused by vertical and horizontal gaps, as well as angular and torsion offsets between the two sides of the horizontal split table concept. The highest relative changes on the concept’s reactivity were caused by angular perturbations. The same analysis process is currently being used to create a molten salt advanced reactor type horizontal split table concept based on the Molten Salt Reactor Experiment (MSRE).

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2024

Detection and Signal Processing for Near-Field Nanoscale Fourier Transform Infrared Spectroscopy

Researchers from a broad spectrum of scientific and engineering disciplines are increasingly using scattering-type near-field infrared spectroscopic techniques to characterize materials non-destructively with nanoscale spatial resolution. However, a sub-optimal understanding of a technique's implementation can complicate data interpretation and act as a barrier to entering the field. Here the key detection and processing steps involved in producing scattering-type near-field nanoscale Fourier transform infrared spectra (nano-FTIR) are outlined. The self-contained mathematical and experimental work derives and explains: i) how normalized complex-valued nano-FTIR spectra are generated, ii) why the real and imaginary components of spectra qualitatively relate to dispersion and absorption respectively, iii) a new and generally valid equation for spectra which can be used as a springboard for additional modeling of the scattering processes, and iv) an algebraic expression that can be used to extract an approximation to the sample's local extinction coefficient from nano-FTIR. The algebraic model for weak oscillators is validated with nano-FTIR and attenuated total reflectance Fourier transform infrared (ATR-FTIR) spectra on samples of polystyrene and Kapton and further provides a pedagogical pathway to cementing some of the technique's key qualitative attributes.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Development of the Intelligent, Preventive Infrared (IR) Inspection System Housed in Hybrid Robotic Platforms

Robots and robotic systems that are designed for inspection, environmental study, and health and safety aid are becoming an increasing necessity. However, there is a number of challenges that accompany robots that are designed for these specific applications. These challenges include: navigating compact, enclosed spaces, travelling over multiple terrains and large obstacles, using the proper sensing and detection methods to assess an environment, and the use of lightweight and durable materials. The robotic platforms currently in development look at all of these challenges and attempt to overcome them. These designs specific use of hybrid robotic platforms, or platform that utilizes soft and rigid materials, allows for a more flexible platform and makes environments more navigable. To further improve the navigation of the platforms and environmental assessment, a novel infrared detection system is housed in the platforms to create a robot that can be used for the applications listed above and more. Objectives: Further develop two types of robotic platforms that utilize additive manufacturing, soft materials, and rigid materials. Continue the development of an intelligent and inhibitory infrared detection system based on an artificial intelligence (AI) algorithm. Continued study and fabrication of active soft materials designed for both sensing and actuation in hybrid robotic systems. Improve additive manufacturing fabrication to design rigid and semi-rigid components for hybrid robotic platforms. Transformable Wheel Robotic Platform: The chassis, wheels, tires and inspection system housing use different additive manufacturing techniques for fabrication. Continued work with additive manufacturing has lead to studies in metal-based printing and modular design and manufacturing. The new platform design with integrated electrical component printed. This will allow integration of the sensor housing onto the platform. Electrical components are being tested for battery life and performance. To improve this performance, such as integration of Lithium Polymer (LiPo) batteries. Snake Robotic Platform: The main focus of the development has centered around liquid-based soft actuators. That act on the principles of electrostatic and hydraulic actuation. A liquid dielectric sits between two compliant electrodes, contained by a flexible polymer shell. The electrodes and film gradually collapse toward each other from one corner of the electrode to the other. When the electrodes and film close together, a majority of the fluid is pushed into the area not covered by an electrode. A thin layer of the liquid dielectric remains between the electrode. The actuators will be stacked to cause large displacement, and move the linkages. The chassis of this platform uses purely additively manufactured linkages. Intelligent, Preventive IR Inspection System: Development of the AI for the system has lead to using a Scikit-Learn which assists in creating predictive models based on Regression, clustering, classification etc. To improve the infrared thermometry for low emissivity sources, work on the fabrication of a tandem photoconductive infrared thermometer was a main focus. Distance-Voltage-Temperature response data has been collected in the range of 7 cm - 100 cm and 200-400 deg. C. Modifications were made to the existing test bench to have a better control over the data. Automated data collection was realized using a Python code and an Arduino controlled stepper motor to increase the sample rate. A protective enclosure has been built around the setup to minimize the effect of the environment on the measurements. To better predict temperature, different AI models are being optimized. The regression model, LARS showed a high accuracy but had convergence issues and only works for the current test set-up. Results: The Transformable Wheel Robot has developed into a more flexible and modular platform. With the improvements to the current work, effort on the tire or soft gripper design been a large focus. The soft grippers will be interchange able to allow for increased performance in identified terrain types. The development of the liquid-based actuators allows the snake robotic platform to achieve the goals of being flexible and able to navigate confined spaces. However, there is room for improvement. Optimization work is currently being done in COMSOL Multiphysics. With the current IR system set-up the LARS model perfectly predicts the data; however, considering the mobility aspect of the project other models will allow for an optimized system. Testing of other model types is currently being done.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2019

Dyakonov surface waves at the interface of nanocomposites with spherical and ellipsoidal inclusions

The dispersion properties of different types of surface electromagnetic waves which are supported by the interface of two nanocomposite materials with inclusions of different shape are studied theoretically and numerically. Both nanocomposites are made of doped n-type semiconductor inclusions which are evenly distributed in a transparent dielectric matrix. First nanocomposite contains semiconductor inclusions of spherical shape and can be represented as isotropic material with scalar effective dielectric permittivity. Second nanocomposite contains semiconductor inclusions of ellipsoidal shape and can be modeled as a uniaxial anisotropic crystal with two different principal effective permittivity components. Influence of physical and geometrical parameters of the nanocomposites on dispersion properties of surface waves is studied. It is shown that when dissipations in the semiconductor inclusions are taken into account the angular spectrum of Dyakonov surface wave existence becomes wider, and several dispersion curves of surface modes can simultaneously exist.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Assessment of Directionally Solidified Eutectic Sm–Fe(Co)–Ti Alloys as Permanent Magnet Materials

Sm–Fe–Ti and Sm–Fe0.8Co0.2–Ti alloys were prepared via arc-melting and directionally solidified on a water-cooled copper hearth. The as-solidified alloys featured cells of the Sm(Fe,Co,Ti)12–Ti(Fe,Co) 2+δ –(α-Fe) lamellar eutectic. The lamellae of Sm(Fe,Co,Ti)12 phase with a crystal structure of the ThMn12 type were less than 0.2 μm thick, and had their [001] easy-magnetization directions oriented along the temperature gradient of the solidification. The eutectic microstructure led to an increased coercivity, especially in the Co-added alloys. Below 250 °C, this coercivity was found not to vary much with temperature with a temperature coefficient of -0.18 %/°C. However, the modest absolute values, reaching only 0.7 kOe, are insufficient for utilization of the directionally solidified alloys as anisotropic permanent magnets.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Unusual Electrical Conductivity Enhancement in Stable n‐Type Carbon Nanotube Networks

Organic molecule-doped n-type single-walled carbon nanotube (SWCNT) networks are promising candidates for advanced energy applications, such as flexible thermoelectrics and photovoltaics. Yet charge transport in n-type SWCNTs is limited by two factors: i) charge localization impeding inter-tube transport caused by disordered mesostructure of randomly oriented SWCNTs and ii) reduction of charge carrier concentration driven by oxidation. Herein, studied the relationship between the mesostructure and thermoelectric properties of n-type SWCNTs obtained by surfactant-functionalization and polymer-dopant grafting. Surprisingly, the electrical conductivity of the polymer-doped SWCNTs keeps increasing with increasing polymer content, even after the saturation of carrier concentration, resulting in 12x higher conductivity on polymer-doping compared to surfactant-functionalization. While hopping transport typically dominates in disordered systems, it is shown that a bridging effect from the polymer causes unusual band-like conduction in polymer-doped SWCNTs. Additionally, since surfactants are essential to prevent oxidation and retain n-type over a long duration, shows that SWCNTs obtained through a dual-functionalization strategy using both polymer-dopant and surfactant, demonstrates a long-term stable high n-type thermoelectric power factor, when the surfactant amount is carefully controlled. Besides thermoelectrics, the findings are of general interest to developing stable and conductive n-type SWCNTs for various energy and electronic applications.

carbon nanotubes↗
DOE OSTI2019

Development of the Ultimate One-Dimensional Time to Explosion (UODTX) Apparatus

With recent advancements in experimental capabilities and worldwide improvement of digital data acquisition and control, there is sufficient justification to develop a new version of the One Dimensional Time to eXplosion (ODTX) system to allow for additional diagnostics and improved control to increase sample throughput and increase the adaptability of future experiments. The legacy ODTX system was designed to measure time to explosion (TTX) for a given temperature, which it does well, but it was not equipped to handle the recent experimental advances of Pressure-ODTX (PODTX) and Composition-ODTX (CODTX). PODTX involves fielding a pressure transducer as an additional diagnostic and applying arbitrary heating-profiles to the system anvils. CODTX furthers this concept by including in-situ gas-composition analysis via infrared (IR) absorption techniques with plans to extend CODTX to solid composition detection and in-situ mass spectrometry (MS). The legacy ODTX system was not built with these experiments in mind and performing them involves substantial modifications and downtime to the existing machine. Developing a standalone system that can perform all C/P/ODTX experiments and is adaptable to unconceived experiments would allow for the continued use of ODTX as a work-horse for Small Scale Safety Testing (SSST), but also provide a testbed for new explosive safety research. This system would ultimately be housed in the neighboring ODTX cell and would live at the High Explosive Application Facility (HEAF) until the end of its service life. HEAF, Chemistry, and Engineering would be the primary stakeholders for the system’s design as they all have experiments that they want to perform. Engineering would be responsible for the system development and would work closely with HEAF to ensure that the system is built with high explosive (HE) safety in mind. By the end of development and after product realization, HEAF/Chemistry would be the system owner, operator, and primary user. The proposed system design is highly influenced by the existing ODTX design. The system will have load frame to support the experiment, anvils to confine the explosive, and some means of applying confining pressure. The samples will be able to be heated and cooled through the confining the anvils. The biggest change from the legacy design is the ability to add diagnostics to the experiment as needed: thermocouples (TCs), resistance temperature detectors (RTDs), pressure transducers (PTs), infrared transmittance/absorbance (IR), mass spectrometry (MS), strain gages (SGs), photonic doppler velocimeter (PDV), as well as arbitrary 4-20 mV signals and +/- 10 VDC signals. The current design does not allow for flexibility in that respect and is hardwired with a few diagnostic channels. The onus will fall on designing a load frame that can support system modifications as well as a data acquisition system that can handle the multitude of signal types.

36 MATERIALS SCIENCE↗
DOE OSTI2023

High temperature steam separation membrane

Ceramic proton-conducting oxide membranes are described herein, which are useful for separating steam from organic chemicals under process conditions. The membranes have a layered structure, with a dense film of the perovskite over a porous composite substrate comprising the perovskite material and a metallic material (e.g., Ni, Cu, or Pt). The perovskite comprises an ABO 3 -type structure, where “A” is Ba and “B” is a specified combination of Ce, Zr, and Y. The perovskite ceramic materials described herein have an empirical formula of Ba(Ce x Zr 1-x-n Y n )O 3-δ , wherein 0<x<0.8 (e.g., 0.1≤x≤0.7 or 0.2≤x≤0.5); and 0.05≤n≤0.2; and δ=n/2. In some embodiments n is about 0.2. In some other embodiments 0.6≤x≤0.8; and n is about 0.2, such as Ba(Ce 0.7 Zr 0.1 Y 0.2 )O 3-δ , also referred to herein as BCZY712.

Lee, Tae H.↗
DOE OSTI2020

Evaluation of Hydrogen Gas Generation and Permeation in the 9979 Type AF Shipping Package

The 9979 Type AF Shipping Packaging is a cost-effective radioactive material package designed by Savannah River National Laboratory (SRNL) that consists of two primary components: a foamed outer drum for structural protection and an inner containment drum. The packaging was designed to transport Highly Enriched Uranium (HEU), Low Enriched Uranium (LEU), and other isotopes not exceeding a Type A quantity. These contents have the potential to generate flammable hydrogen gas during transport due to the degradation of hydrogenous materials (e.g. water vapor, plastics, etc) by high-energy alpha radiation. Since 10 CFR 71.43(h) prohibits the incorporation of packaging features explicitly designed for continuous venting, alternative justification was required to demonstrate that the requirements of 10 CFR 71.43(d) for negligible reactions between packaging components and contents were satisfied. An analysis was performed to demonstrate that the potential for hydrogen gas generation over a one-year period was limited by the effects of permeation through the packaging materials. The rate of hydrogen collection was evaluated for both the inner containment drum and the outer structural drum under 10 CFR 71.71 Normal Conditions of Transport (NCT). The analysis concludes that the Lower Flammability Limit (LFL) for hydrogen gas will not be reached in a one-year shipping period assuming a minimum void volume is maintained within the drum.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2021

Computing Edge States without Hard Truncation

We present a numerical method which accurately computes the discrete spectrum and associated bound states of semi-infinite Hamiltonians which model electronic “edge” states localized at boundaries of one- and two-dimensional crystalline materials. The problem is nontrivial since arbitrarily large finite “hard” (Dirichlet) truncations of the Hamiltonian in the infinite bulk direction tend to produce spurious bound states partially supported at the truncation. Our method, which overcomes this difficulty, is to compute the Green's function of the semi-infinite Hamiltonian by imposing an appropriate boundary condition in the bulk direction; then, the spectral data is recovered via Riesz projection. We demonstrate our method's effectiveness by studies of edge states at a graphene zig-zag edge in the presence of defects modeled both by a discrete tight-binding model and a continuum PDE model under finite difference discretization. Our method may also be used to study states localized at domain wall-type edges in one- and two-dimensional materials where the edge Hamiltonian is infinite in both directions; we demonstrate this for the case of a tight-binding model of distinct honeycomb structures joined along a zig-zag edge. Here, we expect our method to be useful for designing novel devices based on precise wave-guiding by edge states.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Enhanced ductility in in-layer glass-carbon fiber/epoxy hybrid composites produced via tailored fiber placement

Experimental mechanical property results of composite materials with hybrid reinforcements (commingled glass and carbon fibers) are detailed and compared with single-fiber composite properties. In-layer hybrid materials, with carbon and glass fiber tows laid side-by-side, were produced via tailored fiber placement (TFP) technology. Detailed experiments showed a phenomenon of “enhanced ductility” of carbon fiber in the hybrid composites of 12–24% relative to an all-carbon fiber composite and multiple stress–strain peaks were observed. Here, this enhanced ductility was hypothesized to be due to the glass fibers mitigating the shock waves arising from the initial failures of carbon fibers, and preventing the premature failure of the remaining carbon fibers. A novel way to engineer the stress–strain behavior of a hybrid composite to achieve a metal-like ductile response (plateau of stress–strain behavior, often termed “elastic–plastic deformation”) was demonstrated by carefully selecting the type and composition of carbon and glass fiber materials.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Topological crystalline insulator state with type-II Dirac fermions in transition metal dipnictides

The interplay between topology and crystalline symmetries in materials can lead to a variety of topological crystalline insulator (TCI) states. Despite significant effort towards their experimental realization, so far only Pb 1–x Sn x Te has been confirmed as a mirror-symmetry-protected TCI. In this work, based on first-principles calculations combined with a symmetry analysis, we identify a rotational-symmetry-protected TCI state in the transition metal dipnictide RX 2 family, where R = Ta or Nb and X = P, As, or Sb. Taking TaAs 2 as an exemplar system, we show that its low-energy band structure consists of two types of bulk nodal lines in the absence of spin-orbit coupling (SOC) effects. Turning on the SOC opens a continuous band gap in the energy spectrum and drives the system into a C 2 T -symmetry-protected TCI state. On the (010) surface, we show the presence of rotationalsymmetry- protected nontrivial Dirac cone states within a local bulk energy gap of ~300 meV. Interestingly, the Dirac cones have tilted energy dispersion, realizing a type-II Dirac fermion state in a topological crystalline insulator. Our results thus indicate that the TaAs 2 materials family provides an ideal setting for exploring the unique physics associated with type-II Dirac fermions in rotational-symmetry-protected TCIs.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗