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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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At least 667 records · Page 37
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Inelastic Neutron Scattering from Thin Film Biaxially Oriented Polyethylene Terephthalate

Recent interest in emerging processes for polymer manufacturing and bio-based chemistries for direct chemical recycling/upcycling has motivated new research focused on a deeper understanding of atomic-scale polymer properties and how they influence macroscopic phenomena. Uncovering the fundamental properties of polymers that give rise to macroscopic behavior could enable new pathways for improved recyclability or utilization of alternative “greener” polymer analogues. In this study, the neutron vibrational spectrum was measured for a film of biaxially oriented polyethylene terephthalate (BoPET) using inelastic neutron scattering (INS), to investigate the relationship between the structure and dynamics of a widely used polymer. Compared to conventional spectroscopic techniques, the use of INS is advantageous for polymeric materials due to the absence of selection rules (i.e., all transitions are allowed), broad-band energy range, and considerable sensitivity to hydrogen modes. In order to distinguish the vibrational modes caused by trans and gauche rotational isomerism, the normal modes of vibration were calculated from a density functional theory-optimized structure of crystalline PET (cPET), representative of the all-trans state, and compared with INS from “highly crystalline” PET powder. Although in- and out-of-plane wagging of hydrogens on the ring structure exhibit significant contribution to both BoPET and cPET spectra, the wagging, rocking, and twisting modes of hydrogen on the ethylene glycol group are, in most cases, conformation-specific. These results were further rationalized by investigating the role of hyperconjugation in stabilizing both conformations using the natural bond order method. Here, through comparison of experimental and calculated INS results, this work provides the fundamental basis for discovering the role of structure and dynamics in shaping the macroscopic properties of PET and polymer analogues.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Hidden depths in the local Universe: The Stellar Stream Legacy Survey

Context. Mergers and tidal interactions between massive galaxies and their dwarf satellites are a fundamental prediction of the Lambda-cold dark matter cosmology. These events are thought to provide important observational diagnostics of non-linear structure formation. Stellar streams in the Milky Way and Andromeda are spectacular evidence for ongoing satellite disruption. However, constructing a statistically meaningful sample of tidal streams beyond the Local Group has proven a daunting observational challenge, and the full potential for deepening our understanding of galaxy assembly using stellar streams has yet to be realised. Aims. Here we introduce the Stellar Stream Legacy Survey, a systematic imaging survey of tidal features associated with dwarf galaxy accretion around a sample of ~3100 nearby galaxies within z~0.02, including about 940 Milky Way analogues. Methods. Our survey exploits public deep imaging data from the DESI Legacy Imaging Surveys, which reach surface brightness as faint as ~29 mag arcsec –2 in the r band. As a proof of concept of our survey, we report the detection and broad-band photometry of 24 new stellar streams in the local Universe. Results. We discuss how these observations can yield new constraints on galaxy formation theory through comparison to mock observations from cosmological galaxy simulations. These tests will probe the present-day mass assembly rate of galaxies, the stellar populations and orbits of satellites, the growth of stellar halos, and the resilience of stellar disks to satellite bombardment.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

Nuclear–electronic orbital approach to quantization of protons in periodic electronic structure calculations

The nuclear–electronic orbital (NEO) method is a well-established approach for treating nuclei quantum mechanically in molecular systems beyond the usual Born–Oppenheimer approximation. In this work, we present a strategy to implement the NEO method for periodic electronic structure calculations, particularly focused on multicomponent density functional theory (DFT). The NEO-DFT method is implemented in an all-electron electronic structure code, FHI-aims, using a combination of analytical and numerical integration techniques as well as a resolution of the identity scheme to enhance computational efficiency. After validating this implementation, proof-of-concept applications are presented to illustrate the effects of quantized protons on the physical properties of extended systems, such as two-dimensional materials and liquid–semiconductor interfaces. Specifically, periodic NEO-DFT calculations are performed for a trans-polyacetylene chain, a hydrogen boride sheet, and a titanium oxide–water interface. The zero-point energy effects of the protons as well as electron–proton correlation are shown to noticeably impact the density of states and band structures for these systems. These developments provide a foundation for the application of multicomponent DFT to a wide range of other extended condensed matter systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Candidate ferroelectrics via ab initio high-throughput screening of polar materials

Ferroelectrics are a class of polar and switchable functional materials with diverse applications, from microelectronics to energy conversion. Computational searches for new ferroelectric materials have been constrained by accurate prediction of the polarization and switchability with electric field, properties that, in principle, require a comparison with a nonpolar phase whose atomic-scale unit cell is continuously deformable from the polar ground state. For most polar materials, such a higher-symmetry nonpolar phase does not exist or is unknown. Here, we introduce a general high-throughput workflow that screens polar materials as potential ferroelectrics. We demonstrate our workflow on 1978 polar structures in the Materials Project database, for which we automatically generate a nonpolar reference structure using pseudosymmetries, and then compute the polarization difference and energy barrier between polar and nonpolar phases, comparing the predicted values to known ferroelectrics. Focusing on a subset of 182 potential ferroelectrics, we implement a systematic ranking strategy that prioritizes candidates with large polarization and small polar-nonpolar energy differences. To assess stability and synthesizability, we combine information including the computed formation energy above the convex hull, the Inorganic Crystal Structure Database id number, a previously reported machine learning-based synthesizability score, and ab initio phonon band structures. To distinguish between previously reported ferroelectrics, materials known for alternative applications, and lesser-known materials, we combine this ranking with a survey of the existing literature on these candidates through Google Scholar and Scopus databases, revealing ~130 promising materials uninvestigated as ferroelectric. Our workflow and large-scale high-throughput screening lays the groundwork for the discovery of novel ferroelectrics, revealing numerous candidates materials for future experimental and theoretical endeavors.

36 MATERIALS SCIENCE↗
NASA NTRS2005

Microwave and Millimeter Wave Imaging Using Synthetic Aperture Focusing and Holographical Techniques

Microwave and millimeter wave nondestructive testing and evaluation (NDT&E) methods have shown great potential for determining material composition in composite structures, determining material thickness or debond thickness between two layers, and determining the location and size of flaws, defects, and anomalies. The same testing methods have also shown great potential to produce relatively high-resolution images of voids inside Spray On Foam Insulation (SOFI) test panels using real focused methods employing lens antennas. An alternative to real focusing methods are synthetic focusing methods. The essence of synthetic focusing is to match the phase of the scattered signal to measured points spaced regularly on a plane. Many variations of synthetic focusing methods have already been developed for radars, ultrasonic testing applications, and microwave concealed weapon detection. Two synthetic focusing methods were investigated; namely, a) frequency-domain synthetic aperture focusing technique (FDSAFT), and b) wide-band microwave holography. These methods were applied towards materials whose defects were of low dielectric contrast like air void in SOFI. It is important to note that this investigation used relatively low frequencies from 8.2 GHz to 26.5 GHz that are not conducive for direct imaging of the SOFI. The ultimate goal of this work has been to demonstrate the capability of these methods before they are applied to much higher frequencies such as the millimeter wave frequency spectrum (e.g., 30-300 GHz).

Case, Joseph Tobias↗
NASA NTRS2018

Wave-Front Error Measurements and Alignment of CLASP2 Telescope with a Dual-Band Pass Cold Mirror Coated Primary Mirror

"Chromospheric LAyer Spectro-Polarimeter (CLASP2)" is the next sounding rocket experiment of the "Chromospheric Lyman-Alpha Spectro-Polarimeter (CLASP)" that succeeded in observing for the first time the linear polarization spectra in the hydrogen Lyman- line (121.6 nm) and is scheduled to be launched in 2019. In CLASP2, we will carry out full Stokes-vector spectropolarimetric observations in the Mg II h & k lines near 280 nm with the spectro-polarimeter (SP), while imaging observations in the Lyman- line will be conducted with the slitjaw optics (SJ). For the wavelength selection of CLASP2, the primary mirror of the telescope uses a new dual-band pass cold mirror coating targeting both at 121.6 nm and 280 nm. Therefore, we have to perform again the alignment of the telescope after the installation of the recoated primary mirror. Before unmounting the primary mirror from the telescope structure, we measured the wave-front error (WFE) of the telescope. The measured WFE map was consistent with what we had before the CLASP flight, clearly indicating that the telescope alignment has been maintained even after the flight. After the re-coated primary mirror was installed the WFE was measured, and coma aberration was found to be larger. Finally, the secondary mirror shim adjustments were carried out based on the WFE measurements. In CLASP2 telescope, we improved a fitting method of WFE map (applying 8th terms circular Zernike polynomial tting instead of 37th terms circular Zernike fitting) and the improved method enables to achieve better performance than CLASP telescope. Indeed, WFE map obtained after the final shim adjustment indicated that the required specification (< 5:5 m RMS spot radius) that is more stringent than CLASP telescope was met.

chromosphere; polarimetry; sounding rocket↗
DOE OSTI2021

Electromechanical response of piezoelectric thin films subjected to large strain

The use of piezoelectric thin sensors, when subjected to large static strain levels in ultrasonic applications is reported in this paper. A novel flipped beam bending method is proposed to induce static strain level nearing twice the incipient yield strain in the beam material (~0.39%). First, the effect of static large strain on ultrasonic guided wave propagation in the beam was studied using the velocity measurements obtained from a laser Doppler vibrometer. Next, the ultrasonic response of thin sensors is studied under compressive and tensile static strain (±0.72%) with the sensors symmetrically bonded on the lower and upper surfaces, and at the same axial location. The ultrasonic guided wave response to varying levels of static strain is recorded at different center frequencies (50–400 kHz) of the narrow banded ultrasonic excitation. As a case study, the variation of the ultrasonic guided wave response of polyvinylidene difluoride (PVDF) thin sensors with center frequencies at different static strain levels was analyzed and compared with that of lead zirconate titanate (PZT) thin sensors. PZT sensors show a higher variation of sensing performance with strain when compared to PVDF sensors. Apart from static strain, the possible effects on the change in performance of sensors, such as the change in the capacitance is discussed. The characterization method provides a reusable beam arrangement to study the ultrasonic sensor performance at large static strain levels. Characterization at large strain level allows the development of fail-safe sensors even under large strain and permanent plastic deformation of structure on which they are bonded, allowing accurate ultrasonic structural health monitoring even in the presence of damage progression. Piezopolymer sensor like PVDF are least susceptible to static strain due to large yield strain and low modulus and can serve as fail-safe sensors under large strain.

Rathod, Vivek↗
NASA NTRS2007

Millimeter Wave Holographical Inspection of Honeycomb Composites

Multi-layered composite structures manufactured with honeycomb, foam or balsa wood cores are finding increasing utility in a variety of aerospace, transportation, and infrastructure applications. Due to the low conductivity and inhomogeneity associated with these composites standard nondestructive testing (NDT) methods are not always capable of inspecting their interior for various defects caused during the manufacturing process or as a result of in-service loading. On the contrary, microwave and millimeter wave NDT methods are well-suited for inspecting these structures since signals at these frequencies readily penetrate through these structures and reflect from different interior boundaries revealing the presence of a wide range of defects such as disbond, delamination, moisture and oil intrusion, impact damage, etc. Millimeter wave frequency spectrum spans 30 GHz - 300 GHz with corresponding wavelengths of 10 - 1 mm. Due to the inherent short wavelengths at these frequencies, one can produce high spatial resolution images of these composites either using real-antenna focused or synthetic-aperture focused methods. In addition, incorporation of swept-frequency in the latter method (i.e., holography) results in high-resolution three-dimensional images. This paper presents the basic steps behind producing such images at millimeter wave frequencies and the results of two honeycomb composite panels are demonstrated at Q-band (33-50 GHz). In addition, these results are compared to previous results using X-ray computed tomography.

Case, J. T.↗
DOE OSTI2023

Temperature and anion ligand field dependence of LnCl 3 (Ln = Nd, Dy, Sm) electronic absorption spectra in LiCl–KCl eutectic molten salt

A comprehensive knowledge of the coordination, bonding, and speciation of elements in molten salt mixtures is necessary to understand and predict the chemical and physical properties of the salt. Absorption spectroscopy can yield information about the chemistry of species of interest in alkali halide molten salt mixtures by revealing information about the electronic structure and transitions of those species. In this study, ultraviolet (UV), visible (vis), and near-infrared (NIR) absorption spectroscopy was used to examine changes to the electronic structure of trivalent Nd, Sm, and Dy in LiCl–KCl eutectic molten salt with changes in temperature and the anion composition of the melt. With increasing temperature, changes to spectral features suggest a distortion of the coordination complexes. Changes to lineshape with the substitution of alternative halide anions were examined and analyzed, revealing differences in the coordination for I – versus F – with the lanthanides. Gaussian peak fitting was used to show that the changes in lineshape with the progressive addition of F – anions can be explained by the superposition of a set of absorption bands from complexes with all Cl – anion ligands and a set of blueshifted absorption bands from complexes containing both F – and Cl – anion ligands. Finally, this work yields a new method to analyze and interpret change to electronic absorption spectra for f-block elements dissolved in alkali halide molten salts as well as new observations of the interactions of larger and smaller halide anions with lanthanides in Cl – -based molten salts.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
DOE OSTI2021

Computational investigations of Dienes defect- and vacancy-induced changes in the electronic and vibrational properties of carbon fiber structural units

Carbon fiber (CF) is a promising lightweight alternative to steel and is of significant interest for energy applications. As CF continues to find new uses and is exposed to new external conditions, a noninvasive method of monitoring its structural integrity is critical. Raman spectroscopy is a commonly used method for this monitoring; however, it is highly inferential, and the interpretation of the data is not always straightforward. In this work, we perform density functional theory (DFT) calculations to investigate changes in the vibrational properties of CF structural units (i.e., graphene and graphite) caused by monovacancy and Dienes defects as a foundation for modeling more complex defects that move our model toward that of realistic CF. Using large computational supercells, we can understand how these defects change the electronic structure and vibrational properties of graphene and graphite for interdefect distances near those of the lower experimental limit. The monovacancy opens an electronic bandgap at the K point. Although no such electronic gap is opened by the Dienes defect, both defects introduce flat defect bands near the Fermi energy. The Dienes defect creates long-range deviations of the phonons, leading to substantial broadening of the highest frequency optical modes in the band structure compared to that of the pristine material. In contrast, the phonon changes caused by the monovacancy are short range, and only minor changes in the band structure or phonon density of states were observed. These findings can assist in the interpretation of experimental results by providing atomic-scale insight into key electronic and vibrational features.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1989

Calculation of Weibull strength parameters and Batdorf flow-density constants for volume- and surface-flaw-induced fracture in ceramics

The calculation of shape and scale parametes of the two-parameter Weibull distribution is described using the least-squares analysis and maximum likelihood methods for volume- and surface-flaw-induced fracture in ceramics with complete and censored samples. Detailed procedures are given for evaluating 90 percent confidence intervals for maximum likelihood estimates of shape and scale parameters, the unbiased estimates of the shape parameters, and the Weibull mean values and corresponding standard deviations. Furthermore, the necessary steps are described for detecting outliers and for calculating the Kolmogorov-Smirnov and the Anderson-Darling goodness-of-fit statistics and 90 percent confidence bands about the Weibull distribution. It also shows how to calculate the Batdorf flaw-density constants by using the Weibull distribution statistical parameters. The techniques described were verified with several example problems, from the open literature, and were coded in the Structural Ceramics Analysis and Reliability Evaluation (SCARE) design program.

Shantaram, S. Pai↗
NASA NTRS2004

An Evolved Antenna for Deployment on NASA's Space Technology 5 Mission

We present an evolved X - band antenna design and flight prototype currently on schedule to be deployed on NASA's Space Technology 5(ST5) spacecraft. Current methods of designing and optimizing antennas by hand are time and labor intensive, limit complexity and require significant expertise and experience. Evolutionary design techniques can overcome these limitations by searching the design space and automatically finding effective solutions that would ordinarily not be found. The ST5 antenna was evolved to meet a challenging set of mission requirements, most notably the combination of wide beamwidth for a circularly-polarized wave and wide bandwidth.Two evolutionary algorithms were used: one used a genetic algorithm style representation that did not allow branching in the antenna arms: the second used a genetic programming style tree-structured representation that allowed branching in the antenna arms. The highest performance antennas from both algorithms were fabricated and tested and both yielded similar performance. Both were comparable in performance to a hand-designed antenna produced by a contractor for the mission, and so we consider them examples of human-competitive performance by evolutionary algorithms. One of the evolved antenna prototypes is undergoing flight qualification testing.

Lohn, Jason D.↗
NASA NTRS2013

Solar Flare X-Ray Source Motion as a Response to Electron Spectral Hardening

Context. Solar flare hard X-rays (HXRs) are thought to be produced by nonthermal coronal electrons stopping in the chromosphere, or remaining trapped in the corona. The collisional thick target model (CTTM) predicts that more energetic electrons penetrate to greater column depths along the flare loop. This requires that sources produced by harder power-law injection spectra should appear further down the legs or footpoints of a flareloop. Therefore, the frequently observed hardening of the injected power-law electron spectrum during flare onset should be concurrent with a descending hard X-ray source. Aims. To test this implication of the CTTM by comparing its predicted HXR source locations with those derived from observations of a solar flare which exhibits a nonthermally-dominated spectrum before the peak in HXRs, known as an early impulsive event. Methods. HXR images and spectra of an early impulsive C-class flare were obtained using the Ramaty High-Energy Solar Spectroscopic Imager (RHESSI). Images were reconstructed to produce HXR source height evolutions for three energy bands. Spatially-integrated spectral analysis was performed to isolate nonthermal emission, and to determine the power-law index of the electron injection spectrum. The observed height-time evolutions were then fit with CTTM-based simulated heights for each energy, using the electron spectral indices derived from the RHESSI spectra. Results. The flare emission was found to be dominantly nonthermal above approx. 7 keV, with emission of thermal and nonthermal X-rays likely to be simultaneously observable below that energy. The density structure required for a good match between model and observed source heights agreed with previous studies of flare loop densities. Conclusions. The CTTM has been used to produce a descent of model HXR source heights that compares well with observations of this event. Based on this interpretation, downward motion of nonthermal sources should indeed occur in any flare where there is spectral hardening in the electron distribution during a flare. However, this would often be masked by thermal emission associated with flare plasma pre-heating. As yet, flare models that predict transfer of energy from the corona to the chromosphere by means other than a flux of nonthermal electrons do not predict this observed source descent. Therefore, flares such as this will be key in explaining this elusive energy transfer process.

X-rays↗
DOE OSTI2022

Eu 5 Al 3 Sb 6 : Al 4 Tetrahedra Embedded in a Rock-Salt-Like Structure

The new Eu 5 Al 3 Sb 6 phase has been successfully synthesized as a pure phase through Sn flux methods yielding large, high-quality crystals. This structure type features disordered Al clusters that appear in the form of dual tetrahedra. It crystallizes in the monoclinic C2/m space group exhibiting a rock-salt-like Eu–Sb framework with [Al 4 ] tetrahedra replacing some of the cationic Eu atoms (space group: C2/m, a = 8.151(1) Å, b = 14.181(2) Å, c = 8.145(1) Å, β = 109.577(2)°). The structure models the [Al 4 ] as dual tetrahedra with the Al atom sites 37.5% occupied along with Eu present on the central site at 8% occupancy and the remainder of the site being vacant. The presence of the [Al 4 ] cluster is further supported by HRTEM. Electronic structure calculations show that this material is a semimetal with observed band crossings close to the Fermi level. Strong Al–Sb antibonding interactions were found from COHP calculations close to the Fermi level and provide the rationale for the deficiency of the Al cluster. Mössbauer spectroscopy on Eu-151 and Sb-121 provides oxidation states of 2+ and 3– along with the local environment. Magnetic susceptibility measurements can be described well with a Curie–Weiss law where an effective moment of 7.80 μB/mol Eu is obtained, consistent with Eu 2+ , and show canted antiferromagnetic behavior below 10 K. Temperature dependent resistivity shows a Kondo-like low-temperature upturn caused by enhanced scattering of the itinerant electrons with the 4f orbitals of Eu.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Formation Pathway of Wurtzite-like Cu 2 ZnSnSe 4 Nanocrystals

Cu 2 ZnSnSe 4 is a direct band gap semiconductor composed of Earth-abundant elements, making it an attractive material for thin film photovoltaic technologies. Cu 2 ZnSnSe 4 crystallizes in the kesterite structure type as a bulk material, but it can also crystallize in a metastable wurtzite-like crystal structure when synthesized on the nanoscale. The wurtzite-like polymorph introduces unique and useful properties to Cu 2 ZnSnSe 4 materials, including widely tunable band gaps and superior composi-tional flexibility as compared to kesterite Cu 2 ZnSnSe 4 . Here, we investigate the formation pathway of colloidally prepared wurtzite-like Cu 2 ZnSnSe 4 nanocrystals. We show that this quaternary material forms through a chain of reactions, starting with binary Cu 3 Se 2 nanocrystals that, due to both kinetic and thermodynamic reasons, preferentially react with tin to yield hexagonal copper tin selenide intermediates. Furthermore, these ternary intermediates then react with zinc to form the resulting wurtzite-like Cu 2 ZnSnSe 4 nanocrystals. Based on this formation pathway, we suggest synthetic methods that may prevent the for-mation of unwanted impurity phases that are known to hamper the efficiency of Cu 2 ZnSnSe 4 -based optoelectronic devices.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Multiband superconductivity in strongly hybridized 1 T ' - WTe 2 / NbSe 2 heterostructures

The interplay of topology and superconductivity has become a subject of intense research in condensed-matter physics for the pursuit of topologically nontrivial forms of superconducting pairing. An intrinsically normal-conducting material can inherit superconductivity via electrical contact to a parent superconductor via the proximity effect, usually understood as Andreev reflection at the interface between the distinct electronic structures of two separate conductors. However, at high interface transparency, strong coupling inevitably leads to changes in the band structure, locally, owing to hybridization of electronic states. Here, we investigate such strongly proximity-coupled heterostructures of monolayer $1T$' - $\mathrm{WTe_2}$ grown on NbSe 2 by van der Waals epitaxy. The superconducting local density of states, resolved in scanning tunneling spectroscopy down to 500 mK, reflects a hybrid electronic structure well described by a multiband framework based on the McMillan equations which captures the multiband superconductivity inherent to the NbSe 2 substrate and that is induced by proximity to $\mathrm{WTe_2}$ self-consistently. Our material-specific tight-binding model captures the hybridized heterostructure quantitatively and confirms that strong interlayer hopping gives rise to a semimetallic density of states in the two-dimensional $\mathrm{WTe_2}$ bulk, even for nominally band-insulating crystals. The model further accurately predicts the measured order parameter Δ ≅ 0.6 meV induced in the $\mathrm{WTe_2}$ monolayer bulk, stable beyond a 2 T magnetic field. So we believe that our detailed multiband analysis of the hybrid electronic structure provides a useful tool for sensitive spatial mapping of induced order parameters in proximitized atomically thin topological materials.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Z-Target Radiography Postprocessing With A Deep Convolution Neural Network

Analyzing X-ray radiographs is crucial for understanding target behavior in Inertial Confinement Fusion (ICF) and High Energy Density (HED) platforms. However, the density of Magneto Raleigh Taylor (MRT) bands and limitations of target materials often obscure relevant spike growth and density information. To address this issue, machine learning postprocessing techniques can be applied to remove darkened regions in radiography images. In this study, a novel method is presented for removing MRT darkened regions from z-target radiographs using a convolutional neural network (CNN). The CNN, consisting of six layers, treats the darkened regions as noise and employs a mixed loss function and end-to-end frameworks to suppress them while preserving sharpness. The six-layer architecture is designed to effectively learn features when provided with a larger volume of learning space. Each layer is optimized using a mixed loss function that combines a standard loss pixel approach with a multi-scaled structural similarity index loss, which considers luminance, contrast, and structure in local neighborhoods. This approach is particularly beneficial for capturing the stochastic structure of MRT limbs. Due to the limited availability of experimental data, training is conducted using synthetic target radiography from 3D Alegra simulations.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

High-Quality SnSe 2 Single Crystals: Electronic and Thermoelectric Properties

In this work, high-quality SnSe 2 single crystals were successfully synthesized using a temperature gradient method. N-type characteristics and strong anisotropic transport properties of SnSe 2 single crystals were exhibited between the ab plane and the c-axis. At 673 K, the power factor (PF) value along the ab plane is 3.43 μW cm -1 K -2 , while it is 0.92 μW cm -1 K -2 along the c-axis. The ratio between thermal conductivities along the ab plane (κ ab ) and c-axis (κ c ) is on the order of 7.6 at 300 K, while this value is about 5.6 at 673 K. The thermoelectric figure of merit (ZT) in the c-axis (0.15) is higher than that (0.1) along the ab plane, according to the ultralow out-of-plane thermal conductivity. The electronic band structure results, which were examined by angle-resolved photoemission spectroscopy (ARPES) predicted the potential of improving the thermoelectric performance of SnSe 2 single crystals by electron doping.

36 MATERIALS SCIENCE↗