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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 1,585 records · Page 88
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

Experimental observation of topological Fermi arcs in type-II Weyl semimetal MoTe2

Weyl semimetal is a new quantum state of matter hosting the condensed matter physics counterpart of the relativistic Weyl fermions originally introduced in high-energy physics. The Weyl semimetal phase realized in the TaAs class of materials features multiple Fermi arcs arising from topological surface states and exhibits novel quantum phenomena, such as a chiral anomaly-induced negative magnetoresistance and possibly emergent supersymmetry. Recently it was proposed theoretically that a new type (type-II) of Weyl fermion that arises due to the breaking of Lorentz invariance, which does not have a counterpart in high-energy physics, can emerge as topologically protected touching between electron and hole pockets. In this work, we report direct experimental evidence of topological Fermi arcs in the predicted type-II Weyl semimetal MoTe 2 (refs 23-25). Additionally, the topological surface states are confirmed by directly observing the surface states using bulk- and surface-sensitive angle-resolved photoemission spectroscopy, and the quasi-particle interference pattern between the putative topological Fermi arcs in scanning tunnelling microscopy. By establishing MoTe 2 as an experimental realization of a type-II Weyl semimetal, our work opens up opportunities for probing the physical properties of this exciting new state.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Direct experimental observation of the molecular J eff =3/2 ground state in the lacunar spinel GaTa 4 Se 8

Strong spin-orbit coupling lifts the degeneracy of t 2g orbitals in 5d transition-metal systems, leaving a Kramers doublet and quartet with effective angular momentum of J eff = 1/2 and 3/2, respectively. These spin-orbit entangled states can host exotic quantum phases such as topological Mott state, unconventional superconductivity, and quantum spin liquid. The lacunar spinel GaTa 4 Se 8 was theoretically predicted to form the molecular J eff = 3/2 ground state. Experimental verification of its existence is an important first step to exploring the consequences of the J eff = 3/2 state. Here, we report direct experimental evidence of the J eff = 3/2 state in GaTa 4 Se 8 by means of excitation spectra of resonant inelastic x-rays scattering at the Ta L 3 and L 2 edges. In conclusion, we found that the excitations involving the J eff = 1/2 molecular orbital were absent only at the Ta L 2 edge, manifesting the realization of the molecular J eff = 3/2 ground state in GaTa 4 Se 8 .

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Experimental search for high-temperature ferroelectric perovskites guided by two-step machine learning

Experimental search for high-temperature ferroelectric perovskites is a challenging task due to the vast chemical space and lack of predictive guidelines. Here, we demonstrate a two-step machine learning approach to guide experiments in search of xBi½Me0 yMe00 ð1yÞO3–(1 - x) PbTiO3-based perovskites with high ferroelectric Curie temperature. These involve classification learning to screen for compositions in the perovskite structures, and regression coupled to active learning to identify promising perovskites for synthesis and feedback. The problem is challenging because the search space is vast, spanning ~61,500 compositions and only 167 are experimentally studied. Furthermore, not every composition can be synthesized in the perovskite phase. In this work, we predict x, y, Me', and Me" such that the resulting compositions have both high Curie temperature and form in the perovskite structure. Outcomes from both successful and failed experiments then iteratively refine the machine learning models via an active learning loop. Our approach finds six perovskites out of ten compositions synthesized, including three previously unexplored {Me'Me"} pairs, with 0.2Bi (Fe0.12Co0.88)O3–0.8PbTiO3 showing the highest measured Curie temperature of 898 K among them.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Experimental warming differentially affects vegetative and reproductive phenology of tundra plants

Rapid climate warming is altering Arctic and alpine tundra ecosystem structure and function, including shifts in plant phenology. While the advancement of green up and flowering are well-documented, it remains unclear whether all phenophases, particularly those later in the season, will shift in unison or respond divergently to warming. Here, we present the largest synthesis to our knowledge of experimental warming effects on tundra plant phenology from the International Tundra Experiment. We examine the effect of warming on a suite of season-wide plant phenophases. Results challenge the expectation that all phenophases will advance in unison to warming. Instead, we find that experimental warming caused: (1) larger phenological shifts in reproductive versus vegetative phenophases and (2) advanced reproductive phenophases and green up but delayed leaf senescence which translated to a lengthening of the growing season by approximately 3%. Patterns were consistent across sites, plant species and over time. The advancement of reproductive seasons and lengthening of growing seasons may have significant consequences for trophic interactions and ecosystem function across the tundra.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Experimental observation of localized interfacial phonon modes

Interfaces impede heat flow in micro/nanostructured systems. Conventional theories for interfacial thermal transport were derived based on bulk phonon properties of the materials making up the interface without explicitly considering the atomistic interfacial details, which are found critical to correctly describing thermal boundary conductance. Recent theoretical studies predicted the existence of localized phonon modes at the interface which can play an important role in understanding interfacial thermal transport. However, experimental validation is still lacking. Through a combination of Raman spectroscopy and high-energy-resolution electron energy-loss spectroscopy in a scanning transmission electron microscope, we report the experimental observation of localized interfacial phonon modes at ~12 THz at a high-quality epitaxial Si-Ge interface. These modes are further confirmed using molecular dynamics simulations with a high-fidelity neural network interatomic potential, which also yield thermal boundary conductance agreeing well with that measured in time-domain thermoreflectance experiments. Simulations find that the interfacial phonon modes have an obvious contribution to the total thermal boundary conductance. Our findings significantly contribute to the understanding of interfacial thermal transport physics and have impact on engineering thermal boundary conductance at interfaces in applications such as electronics thermal management and thermoelectric energy conversion.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Experimental validation that human microbiome phages use alternative genetic coding

Previous bioinformatic analyses of metagenomic data have indicated that bacteriophages can use genetic codes different from those of their host bacteria. In particular, reassignment of stop codon TAG to glutamine (a variation known as ‘genetic code 15’) has been predicted. Here, we use LC-MS/MS-based metaproteomics of human fecal samples to provide experimental evidence of the use of genetic code 15 in two crAss-like phages. Furthermore, the proteomic data from several phage structural proteins supports the reassignment of the TAG stop codon to glutamine late in the phage infection cycle. Thus, our work experimentally validates the expression of genetic code 15 in human microbiome phages.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

Revealing topology in metals using experimental protocols inspired by K-theory

Topological metals are conducting materials with gapless band structures and nontrivial edge-localized resonances. Their discovery has proven elusive because traditional topological classification methods require band gaps to define topological robustness. Inspired by recent theoretical developments that leverage techniques from the field of C*-algebras to identify topological metals, here, we directly observe topological phenomena in gapless acoustic crystals and realize a general experimental technique to demonstrate their topology. Specifically, we not only observe robust boundary-localized states in a topological acoustic metal, but also re-interpret a composite operator—mathematically derived from the K-theory of the problem—as a new Hamiltonian whose physical implementation allows us to directly observe a topological spectral flow and measure the topological invariants. Our observations and experimental protocols may offer insights for discovering topological behaviour across a wide array of artificial and natural materials that lack bulk band gaps.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Machine learning for automated experimentation in scanning transmission electron microscopy

Abstract Machine learning (ML) has become critical for post-acquisition data analysis in (scanning) transmission electron microscopy, (S)TEM, imaging and spectroscopy. An emerging trend is the transition to real-time analysis and closed-loop microscope operation. The effective use of ML in electron microscopy now requires the development of strategies for microscopy-centric experiment workflow design and optimization. Here, we discuss the associated challenges with the transition to active ML, including sequential data analysis and out-of-distribution drift effects, the requirements for edge operation, local and cloud data storage, and theory in the loop operations. Specifically, we discuss the relative contributions of human scientists and ML agents in the ideation, orchestration, and execution of experimental workflows, as well as the need to develop universal hyper languages that can apply across multiple platforms. These considerations will collectively inform the operationalization of ML in next-generation experimentation.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Experimental evidence of plasmarons and effective fine structure constant in electron-doped graphene/h-BN heterostructure

Electron-electron interaction is fundamental in condensed matter physics and can lead to composite quasiparticles called plasmarons, which strongly renormalize the dispersion and carry information of electron-electron coupling strength as defined by the effective fine structure constant $α$ $^{*}_{ee}$. Although h-BN with unique dielectric properties has been widely used as an important substrate for graphene, so far there is no experimental report of plasmarons in graphene/h-BN yet. Here, we report direct experimental observation of plasmaron dispersion in graphene/h-BN heterostructures through angle-resolved photoemission spectroscopy (ARPES) measurements upon in situ electron doping. Characteristic diamond-shaped dispersion is observed near the Dirac cone in both 0° (aligned) and 13.5° (twisted) graphene/h-BN, and the electron-electron interaction strength $α$ $^{*}_{ee}$ is extracted to be $α$ $^{*}_{ee}$ ≈ 0.9 ± 0.1, highlighting the important role of electron-electron interaction. Our results suggest graphene/h-BN as an ideal platform for investigating strong electron-electron interaction with weak dielectric screening, and lays fundamental physics for gate-tunable nano-electronics and nano-plasmonics.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Experimental observation of open structures in elemental magnesium at terapascal pressures

Investigating how solid matter behaves at enormous pressures, such as those found in the deep interiors of giant planets, is a great experimental challenge. Over the past decade, computational predictions have revealed that compression to terapascal pressures may bring about counter-intuitive changes in the structure and bonding of solids as quantum mechanical forces grow in influence. Although this behavior has been observed at modest pressures in the highly compressible light alkali metals, it has not been established whether it is commonplace among high-pressure solids more broadly. We used shaped laser pulses at the National Ignition Facility to compress elemental Mg up to 1.3 TPa, which is approximately four times the pressure at the Earth’s core. By directly probing the crystal structure using nanosecond-duration X-ray diffraction, we found that Mg changes its crystal structure several times with non-close-packed phases emerging at the highest pressures. Our results demonstrate that phase transformations of extremely condensed matter, previously only accessible through theoretical calculations, can now be experimentally explored.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Experimental signature of layer skyrmions and implications for band topology in twisted WSe 2 bilayers

Twisted homobilayers of transition-metal dichalcogenides have been established as an ideal platform for studying strong correlation phenomena, as exemplified by the recent discovery of fractional Chern insulator states in twisted MoTe 2 , as well as Chern insulators and unconventional superconductivity in twisted WSe 2 . In these systems, a non-trivial topology in the strongly layer-hybridized regime can arise from a spatial patterning of interlayer tunnelling amplitudes and layer-dependent potentials that yields a lattice of layer skyrmions. Here, in this work, we report experimental signatures of skyrmion textures in the layer degree of freedom of rhombohedral-stacked twisted WSe 2 homobilayers. Using scanning tunnelling spectroscopy that separately resolves the Γ-valley and K-valley moiré electronic states, we reveal opposite layer polarizations of the K valley at two different lattice sites with opposite stacking order within the moiré unit cell. These findings are consistent with the theoretically predicted layer-skyrmion texture. We also use our experimental results to parameterize a common continuum model of moiré bands in twisted bilayers, further establishing a direct correlation between the shape of the local density of states in real space and the topology of the topmost moiré band.

electronic properties and materials↗
DOE OSTI2022

Molecular structural dataset of lignin macromolecule elucidating experimental structural compositions

Abstract Lignin is one of the most abundant biopolymers in nature and has great potential to be transformed into high-value chemicals. However, the limited availability of molecular structure data hinders its potential industrial applications. Herein, we present the Lignin Structural (LGS) Dataset that includes the molecular structure of milled wood lignin focusing on two major monomeric units (coniferyl and syringyl), and the six most common interunit linkages (phenylpropane β-aryl ether, resinol, phenylcoumaran, biphenyl, dibenzodioxocin, and diaryl ether). The dataset constitutes a unique resource that covers a part of lignin’s chemical space characterized by polymer chains with lengths in the range of 3 to 25 monomer units. Structural data were generated using a sequence-controlled polymer generation approach that was calibrated to match experimental lignin properties. The LGS dataset includes 60 K newly generated lignin structures that match with high accuracy (~90%) the experimentally determined structural compositions available in the literature. The LGS dataset is a valuable resource to advance lignin chemistry research, including computational simulation approaches and predictive modelling.

Scientific data↗
DOE OSTI2018

Combined computational and experimental investigation of high temperature thermodynamics and structure of cubic ZrO 2 and HfO 2

Structure and thermodynamics of pure cubic ZrO 2 and HfO 2 were studied computationally and experimentally from their tetragonal to cubic transition temperatures (2311 and 2530 degrees C) to their melting points (2710 and 2800 degrees C). Computations were performed using automated ab initio molecular dynamics techniques. High temperature synchrotron X-ray diffraction on laser heated aerodynamically levitated samples provided experimental data on volume change during tetragonal-to-cubic phase transformation (0.55 +/- 0.09% for ZrO 2 and 0.87 +/- 0.08% for HfO 2 ), density and thermal expansion. Fusion enthalpies were measured using drop and catch calorimetry on laser heated levitated samples as 55 +/- 7 kJ/mol for ZrO 2 and 61 +/- 10 kJ/mol for HfO 2 , compared with 54 +/- 2 and 52 +/- 2 kJ/mol from computation. Volumetric thermal expansion for cubic ZrO 2 and HfO 2 are similar and reach (4 +/- 1).10 -5 /K from experiment and (5 +/- 1).10 -5 /K from computation. Finally, an agreement with experiment renders confidence in values obtained exclusively from computation: namely heat capacity of cubic HfO 2 and ZrO 2 , volume change on melting, and thermal expansion of the liquid to 3127 degrees C. Computed oxygen diffusion coefficients indicate that above 2400 degrees C pure ZrO 2 is an excellent oxygen conductor, perhaps even better than YSZ.

36 MATERIALS SCIENCE↗
DOE OSTI2019

On the unusual amber coloration of nanoporous sol-gel processed Al-doped silica glass: An experimental study

Silica is the most abundant component on the earth’s surface. It plays an important role in many natural processes. Silica is also a critical material for a wide range of technical applications such as in optics and electronics. In this work, we discuss our recent experimental observation of the unusual amber coloration of aluminum doped sol-gel glass that has not been reported in the past. We characterized Al-doped sol-gel glasses, prepared at different sintering temperature, using a plethora of techniques to investigate the origin of this unusual coloration and to understand their structural and chemical properties. We used these experimental results to test a number of possible coloring mechanisms. The results suggested this coloring is likely caused by temperature-dependent aluminum-associated defect centers associated with different amorphous-to-crystalline ratios of the annealed sol-gel silica glass structures.

Science & Technology - Other Topics↗
DOE OSTI2022

Phase transformation path in Aluminum under ramp compression; simulation and experimental study

Abstract We present a framework based on non-equilibrium molecular dynamics (NEMD) to reproduce the phase transformation event of Aluminum under ramp compression loading. The simulated stress-density response, virtual x-ray diffraction patterns, and structure analysis are compared against the previously observed experimental laser-driven ramp compression in-situ x-ray diffraction data. The NEMD simulations show the solid–solid phase transitions are consistent to experimental observations with a close-packed face-centered cubic (fcc) (111), hexagonal close-packed (hcp) structure (002), and body-centered cubic bcc (110) planes remaining parallel. The atomic-level analysis of NEMD simulations identifiy the exact phase transformation pathway happening via Bain transformation while the previous in situ x-ray diffraction data did not provide sufficient information for deducing the exact phase transformation path.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Persistence of viral RNA in North American elk experimentally infected with an ancestral strain of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2)

Abstract White-tailed deer (Odocoileus virginianus) have emerged as a reservoir host for SARS-CoV-2 given their susceptibility to infection and demonstrated high rates of seroprevalence and infection across the United States. As SARS-CoV-2 circulates within free-ranging white-tailed deer populations, there is the risk of transmission to other wildlife species and even back to the human population. The goal of this study was to determine the susceptibility, shedding, and immune response of North American elk (Cervus elaphus canadensis) to experimental infection with SARS-CoV-2, to determine if another wide-ranging cervid species could potentially serve as a reservoir host for the virus. Here we demonstrate that while North American elk do not develop clinical signs of disease, they do develop a neutralizing antibody response to infection, suggesting the virus is capable of replicating in this mammalian host. Additionally, we demonstrate SARS-CoV-2 RNA presence in the medial retropharyngeal lymph nodes of infected elk three weeks after experimental infection. Consistent with previous observations in humans, these data may highlight a mechanism of viral persistence for SARS-CoV-2 in elk.

Science & Technology - Other Topics↗
DOE OSTI2017

Experimental formation enthalpies for intermetallic phases and other inorganic compounds

The standard enthalpy of formation of a compound is the energy associated with the reaction to form the compound from its component elements. The standard enthalpy of formation is a fundamental thermodynamic property that determines its phase stability, which can be coupled with other thermodynamic data to calculate phase diagrams. Calorimetry provides the only direct method by which the standard enthalpy of formation is experimentally measured. However, the measurement is often a time and energy intensive process. We present a dataset of enthalpies of formation measured by high-temperature calorimetry. The phases measured in this dataset include intermetallic compounds with transition metal and rare-earth elements, metal borides, metal carbides, and metallic silicides. These measurements were collected from over 50 years of calorimetric experiments. The dataset contains 1,276 entries on experimental enthalpy of formation values and structural information. Most of the entries are for binary compounds but ternary and quaternary compounds are being added as they become available. In conclusion, the dataset also contains predictions of enthalpy of formation from first-principles calculations for comparison.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Large scale computational screening and experimental discovery of novel materials for high temperature CO 2 capture

The implementation of large-scale carbon dioxide capture and storage (CCS) is dependent on finding materials that satisfy several different criteria, the most important being minimising the energy load imposed on the power plant to run the process. The most mature CCS technology, amine scrubbing, leads to a loss of 30% of the electrical work output of the power station without capture, which is far too high for widespread deployment. High-temperature CO 2 absorption looping has emerged as a technology that has the potential to deliver much lower energy penalties, but further work is needed to find and develop an optimal material. Here, we have developed a combined computational and experimental methodology to predict new materials that should have desirable properties for CCS looping, and then select promising candidates to experimentally validate these predictions. This work not only has discovered novel materials for use in high-temperature CCS looping, but analysis of the entirety of the screening enables greater insights into new design strategies for future development.

36 MATERIALS SCIENCE↗