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At least 163 records · Page 9
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Indigenous Organic Matter Associated with Unusual Low Temperature Aqueous Secondary Phases in the Mars Meteorite Nakhla

The Martian meteorite Nakhla provides demonstrates evidence of mineral-water interactions that occurred in the Martian regolith within the last 1 Ga, as well as the presence of trace indigenous organic matter. The aim of our research is threefold: [1] provide a context in which to interpret alteration features; [2] determine the physical and chemical environment during alteration; and, [3] investigate the hypothesis that the formation of alteration phases was intimately involved in the accumulation and/or preservation of organic matter. In freshly fractured chips of the Mars meteorite Nakhla, we found carbonaceous matter intimately associated with secondary aqueous alteration phases interpreted to have formed through the low-temperature, mineral-water dissolution of the host Martian basalt. We have characterized the nature of carbonaceous matter and spatially associated secondary phases within Nakhla using a multidisciplinary suite of analytical instrumentation. The aim of our research is to provide a context to interpret the formation of secondary alteration assemblages within the Mars meteorite Nakhla and determine whether, and if so the extent to which, these phases participated in the accumulation and preservation of Martian organic matter.

Mars meteorite↗
DOE OSTI2021

Magneto-transport evidence for strong topological insulator phase in ZrTe5

Abstract The identification of a non-trivial band topology usually relies on directly probing the protected surface/edge states. But, it is difficult to achieve electronically in narrow-gap topological materials due to the small (meV) energy scales. Here, we demonstrate that band inversion, a crucial ingredient of the non-trivial band topology, can serve as an alternative, experimentally accessible indicator. We show that an inverted band can lead to a four-fold splitting of the non-zero Landau levels, contrasting the two-fold splitting (spin splitting only) in the normal band. We confirm our predictions in magneto-transport experiments on a narrow-gap strong topological insulator, zirconium pentatelluride (ZrTe 5 ), with the observation of additional splittings in the quantum oscillations and also an anomalous peak in the extreme quantum limit. Our work establishes an effective strategy for identifying the band inversion as well as the associated topological phases for future topological materials research.

36 MATERIALS SCIENCE↗
DOE OSTI2026

A tutorial on high-order harmonic generation in atoms, molecules, and condensed matter

This tutorial introduces strong-field-driven high-order harmonics, their experimental generation and characterization techniques, and their main applications including attosecond pulse generation and ultrafast spectroscopy of the target material. We begin from the use of atomic targets, where the first high-order harmonic generation (HHG) experiments were realized in the late 1980s. Then, we briefly discuss the basics of the microscopic generation mechanism and how various steps of the mechanism were exploited in applications such as generating isolated attosecond pulses and probing molecular orbitals. We introduce and describe the standard experimental approaches for condensed phase HHG, where we discuss unique technical challenges of the use of solid-state materials, such as the mitigation of plasma formation and laser damage. We cover the fundamentals of high-harmonic spectroscopy in condensed matter systems, such as wide bandgap dielectrics, semiconductors, liquid media, and 2D-crystals. We provide some examples of rapidly emerging spectroscopic capabilities, such as for probing crystal symmetries, Berry phases, and associated non-trivial topological properties of the source material. Finally, we provide an overview of the research field, including some of the challenges, opportunities, and open questions.

Attosecond pulses↗
DOE OSTI2023

Incoherent electronic band states in Mn-substituted BaFe 2 As 2

Chemical substitution is commonly used to explore new ground states in materials, yet the role of disorder is often overlooked. In Mn-substituted BaFe 2 ⁢As 2 (MnBFA), superconductivity (SC) is absent, despite being observed for nominal hole-doped phases. Instead, a glassy magnetic phase emerges, associated with the S = 5/2 Mn local spins. In this work, we present a comprehensive investigation of the electronic structure of MnBFA using angle-resolved photoemission spectroscopy (ARPES). We find that Mn causes a small and orbital-specific reduction of the electron pockets, only partially disrupting nesting conditions. Based upon the analysis of the spectral properties, we observe, for all bands, an increase in the electronic scattering rate as a function of Mn content. This is interpreted as increasing band incoherence, which we propose as the primary contributor to the suppression of the magnetic order in MnBFA. Further, this finding connects the MnBFA electronic band structure properties to the glassy magnetic behavior observed in these materials and suggests that SC is absent because of the collective magnetic impurity behavior that scatters the Fe-derived excitations. Additionally, our analysis shows that the binding energy (E B ) dependence of the imaginary part of the self-energy [Im⁡Σ⁡(E B )] is best described by a fractional scaling (Im⁡Σ⁡(E B )∝$\sqrt-E_{B}$). These results indicate that Mn tunes MnBFA into an electronic disordered phase between the correlated Hund's metal in BaFe 2 ⁢As 2 and the Hund's insulator in BaMn 2 ⁢As 2 .

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Nematic transition and nanoscale suppression of superconductivity in Fe(Te,Se)

The interplay of different electronic phases underlies the physics of unconventional superconductors. One of the most intriguing examples is a high-temperature superconductor, FeTe 1 – x Se x . This superconductor undergoes both a topological transition, linked to the electronic band inversion, and an electronic nematic phase transition, associated with rotation symmetry breaking, around the same Se composition where the superconducting transition temperature peaks. In this regime, nematic fluctuations and symmetry-breaking strain could be important, but this is yet to be fully explored. Using spectroscopic-imaging scanning tunnelling microscopy, we study the electronic nematic transition in FeTe 1 – x Se x as a function of composition. Near the critical Se composition, we find electronic nematicity in nanoscale regions. The superconducting coherence peaks are suppressed in areas where static nematic order is the strongest. By analysing atomic displacement in scanning tunnelling microscopy topographs, we find that small anisotropic strain can give rise to these strongly nematic localized regions. Furthermore, our experiments reveal a tendency of FeTe 1 – x Se x , near x ≈ 0.45, to form puddles hosting static nematic order, suggestive of nematic fluctuations pinned by structural inhomogeneity, and demonstrate the effect of anisotropic strain on superconductivity in this regime.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Flexible machine-learning interatomic potential for simulating structural disordering behavior of Li 7 La 3 Zr 2 O 12 solid electrolytes

Batteries based on solid-state electrolytes, including Li 7 La 3 Zr 2 O 12 (LLZO), promise improved safety and increased energy density; however, atomic disorder at grain boundaries and phase boundaries can severely deteriorate their performance. Machine-learning (ML) interatomic potentials offer a uniquely compelling solution for simulating chemical processes, rare events, and phase transitions associated with these complex interfaces by mixing high scalability with quantum-level accuracy, provided that they can be trained to properly address atomic disorder. To this end, we report the construction and validation of an ML potential that is specifically designed to simulate crystalline, disordered, and amorphous LLZO systems across a wide range of conditions. The ML model is based on a neural network algorithm and is trained using ab initio data. Performance tests prove that the developed ML potential can predict accurate structural and vibrational characteristics, elastic properties, and Li diffusivity of LLZO comparable to ab initio simulations. As a demonstration of its applicability to larger systems, we show that the potential can correctly capture grain boundary effects on diffusivity, as well as the thermal transition behavior of LLZO. Here these examples show that the ML potential enables simulations of transitions between well-defined and disordered structures with quantum-level accuracy at speeds thousands of times faster than ab initio methods.

25 ENERGY STORAGE↗
DOE OSTI2021

Leading nonlinear tidal effects and scattering amplitudes

We present the two-body Hamiltonian and associated eikonal phase, to leading post-Minkowskian order, for infinitely many tidal deformations described by operators with arbitrary powers of the curvature tensor. Scattering amplitudes in momentum and position space provide systematic complementary approaches. For the tidal operators quadratic in curvature, which describe the linear response to an external gravitational field, we work out the leading post-Minkowskian contributions using a basis of operators with arbitrary numbers of derivatives which are in one-to-one correspondence with the worldline multipole operators. Explicit examples are used to show that the same techniques apply to both bodies interacting tidally with a spinning particle, for which we find the leading contributions from quadratic in curvature tidal operators with an arbitrary number of derivatives, and to effective field theory extensions of general relativity. We also note that the leading post-Minkowskian order contributions from higher-dimension operators manifest double-copy relations. Finally, we comment on the structure of higher-order corrections.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Updates to the Regional Seismic Travel Time (RSTT) Model: 2. Path-dependent Travel-time Uncertainty

Abstract The regional seismic travel time (RSTT) model and software were developed to improve travel-time prediction accuracy by accounting for three-dimensional crust and upper mantle structure. Travel-time uncertainty estimates are used in the process of associating seismic phases to events and to accurately calculate location uncertainty bounds (i.e. event location error ellipses). We improve on the current distance-dependent uncertainty parameterization for RSTT using a random effects model to estimate slowness (inverse velocity) uncertainty as a mean squared error for each model parameter. The random effects model separates the error between observed slowness and model predicted slowness into bias and random components. The path-specific travel-time uncertainty is calculated by integrating these mean squared errors along a seismic-phase ray path. We demonstrate that event location error ellipses computed for a 90% coverage ellipse metric (used by the Comprehensive Nuclear-Test-Ban Treaty Organization International Data Centre (IDC)), and using the path-specific travel-time uncertainty approach, are more representative (median 82.5% ellipse percentage) of true location error than error ellipses computed using distance-dependent travel-time uncertainties (median 70.1%). We also demonstrate measurable improvement in location uncertainties using the RSTT method compared to the current station correction approach used at the IDC (median 74.3% coverage ellipse).

58 GEOSCIENCES↗
DOE OSTI2023

Grain size dependence of thermally induced oxidation in zirconium carbide

Here complementary analytical approaches were employed to probe the effect of grain size on thermally induced oxidation of zirconium carbide (ZrC) utilizing thermogravimetric analysis, differential scanning calorimetry, and Raman spectroscopy, as well as synchrotron-based and laboratory-based X-ray diffraction (XRD) experiments. The oxidation mechanism and phase behavior of nanocrystalline ZrC (grain size ~ 20 nm) were compared with that of the more documented microcrystalline ZrC (grain size ~ 1 µm). Synchrotron XRD at the Advanced Photon Source with a hydrothermal diamond anvil cell (HDAC) used as a sample chamber revealed that the onset of oxidation is at ~ 380 °C for microcrystalline ZrC which is in agreement with previous work. In contrast, the critical oxidation temperature was ~ 330 °C for nanocrystalline ZrC. Additional high-temperature synchrotron XRD experiments at the National Synchrotron Light Source II using a lamp furnace in combination with Raman analysis showed that tetragonal ZrO 2 forms as an initial oxidation product and transforms at higher temperatures to the monoclinic phase. Thermogravimetric analysis (TGA) coupled with differential scanning calorimetry (DSC) confirmed the X-ray results of a lower critical oxidation temperature for the nanocrystalline sample. The phase transformations in the oxide phase with associated critical temperatures were also evident in the thermodynamic data as exothermic heat events.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2021

Skeletal model reduction with forced optimally time dependent modes

Skeletal model reduction based on local sensitivity analysis of time dependent systems is presented in which sensitivities are modeled by forced optimally time dependent (f-OTD) modes. The f-OTD factorizes the sensitivity coefficient matrix into a compressed format as the product of two skinny matrices, i.e. f-OTD modes and f-OTD coefficients. The modes create a low-dimensional, time dependent, orthonormal basis which capture the directions of the phase space associated with most dominant sensitivities. These directions highlight the instantaneous active species, and reaction paths. Evolution equations for the f-OTD modes and coefficients are derived, and the implementation of f-OTD for skeletal reduction is described. For demonstration, skeletal reduction is conducted of the constant pressure ethylene-air burning in a zero-dimensional reactor, and new reduced models are generated. The laminar flame speed, the ignition delay, and the extinction curve as predicted by the models are compared against some existing skeletal models in literature for the same detailed model. Finally, the results demonstrate the capability of f-OTD to eliminate unimportant reactions and species in a systematic, efficient and accurate manner.

42 ENGINEERING↗
DOE OSTI2020

Petrogenesis, alteration, and shock history of intermediate shergottite Northwest Africa 7042: Evidence for hydrous magmatism on Mars?

We report Northwest Africa (NWA) 7042 is an intermediate, permafic shergottite consisting of two generations of zoned olivine (early olivine Fo 41-76 , and late-stage olivine Fo 46-56 ), complexly zoned pyroxene (En 35-64 Fs 22-46 Wo 5-34 ), maskelynitized feldspar and shock melt (An 5-30 Ab 16-61 Or 1-47 ), and accessory merrillite, apatite, ilmenite, titanomagnetite, Fe-Cr-Ti spinels, pyrrhotite, and baddeleyite. The olivine grains have been pervasively altered resulting in orange-brown stained cores with dark-brown margins, surrounded by significantly less altered overgrowth rims. This textural relationship suggests that the alteration of the cores took place at magmatic temperatures prior to crystallization of the rims on Mars. While this type of olivine alteration is rare in shergottites, it is similar to deuterically altered olivine in basalts and gabbros on Earth, caused by residual water-rich magmatic fluids. Launch-generated shock veins in NWA 7042 crosscut and displace several of the altered olivine grains indicating that the alteration occurred before ejection of the meteorite from Mars. However, NWA 7042 has also been subjected to extensive terrestrial weathering, with terrestrial calcite/barite veins occurring throughout the sample. Transmission electron microscopy analysis of the olivine alteration also reveals an absence of high-temperature phases typically associated with hydrous deuteric alteration on Earth, complicating our interpretation. The potential presence of deuterically altered olivine in NWA 7042 has significant implications, as it is the third martian meteorite where deuteric alteration of olivine has been observed (the others being NWA 10416, ALH 77005). The different mantle sources for the parental melts of these three meteorites would suggest many, if not all martian mantle reservoirs have the potential to produce water-rich magmas.

58 GEOSCIENCES↗
DOE OSTI2020

NASICON Na 3 V 2 (PO 4 ) 3 Enables Quasi-Two-Stage Na + and Zn 2+ Intercalation for Multivalent Zinc Batteries

Identifying positive electrode materials capable of reversible multivalent electrochemistry in electrolytes containing divalent ions such as Mg 2+ , Ca 2+ , and Zn 2+ at high operating potentials remains an ongoing challenge in “beyond lithium-ion” research. In this paper, we explore the Zn 2+ charge-storage mechanism of a vanadium-based Na + superionic conductor (NASICON), Na 3 V 2 (PO 4 ) 3 . By using X-ray synchrotron techniques to unravel potential-dependent structure–property relationships, we ascribe the reversible electrochemical behavior of Na 3 V 2 (PO 4 ) 3 to a quasi-two-stage intercalation process that involves both Na+ and Zn 2+ . Initial charging of Na 3 V 2 (PO 4 ) 3 leads to a Na + -extracted phase corresponding to Na 3 V 2 (PO 4 ) 3 , whereas subsequent discharge results predominantly in Na + intercalation followed by Zn 2+ intercalation. Operando X-ray diffraction of Na 3 V 2 (PO 4 ) 3 was used to study the phase changes associated with the first charge/discharge process, and ex situ measurements were used to precisely link the changes in the crystal structure to a quasi-two-stage intercalation of Na + and Zn 2+ . The corresponding changes in the V-oxidation state, V-O coordination, and the presence of Zn 2+ were confirmed by X-ray absorption spectroscopy. The results of this work present a comprehensive understanding of the charge-storage properties for a well-established NASICON structure that confers both the high capacity (~100 mA h g -1 ) and high potential (1.35 and 1.1 V vs Zn/Zn 2+ ).

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

Production of itaconic acid from alkali pretreated lignin by dynamic two stage bioconversion

Abstract Expanding the portfolio of products that can be made from lignin will be critical to enabling a viable bio-based economy. Here, we engineer Pseudomonas putida for high-yield production of the tricarboxylic acid cycle-derived building block chemical, itaconic acid, from model aromatic compounds and aromatics derived from lignin. We develop a nitrogen starvation-detecting biosensor for dynamic two-stage bioproduction in which itaconic acid is produced during a non-growth associated production phase. Through the use of two distinct itaconic acid production pathways, the tuning of TCA cycle gene expression, deletion of competing pathways, and dynamic regulation, we achieve an overall maximum yield of 56% (mol/mol) and titer of 1.3 g/L from p -coumarate, and 1.4 g/L titer from monomeric aromatic compounds produced from alkali-treated lignin. This work illustrates a proof-of-principle that using dynamic metabolic control to reroute carbon after it enters central metabolism enables production of valuable chemicals from lignin at high yields by relieving the burden of constitutively expressing toxic heterologous pathways.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

Magnetism and fermiology of kagome magnet YMn 6 Sn 4 Ge 2

Kagome lattice magnets are an interesting class of materials as they can host topological properties in their magnetic and electronic structures. YMn 6 Sn 6 is one such compound in which various exotic magnetic and electronic topological properties have been realized. Here, by means of a partial substitution of Sn with an isovalent and slightly smaller atom Ge, we demonstrate the sensitivity of such chemical substitution on the magnetic structure and its influence in the electronic properties. Magnetic structure of YMn 6 Sn 4 Ge 2 determined by neutron diffraction reveals an incommensurate staggered magnetic spiral with a slightly larger spiral pitch than in YMn 6 Sn 6 . This change in magnetic structure influences the Fermi surface enhancing the out-of-plane conductivity. Such a sensitivity to the partial chemical substitution provides a great potential for engineering the magnetic phases and associated electronic properties not only in YMn 6 Sn 6 , but also in the large family of 166 rare-earth kagome magnet.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Electronic transport properties of a lithium-decorated ZrTe 5 thin film

Through a combination of single crystal growth, experiments involving in situ deposition of surface adatoms, and complimentary modeling, we examine the electronic transport properties of lithiumdecorated ZrTe 5 thin films. We observe that the surface states in ZrTe 5 are robust against Li adsorption. Both the surface electron density and the associated Berry phase are remarkably robust to adsorption of Li atoms. Fitting to the Hall conductivity data reveals that there exist two types of bulk carriers: those for which the carrier density is insensitive to Li adsorption, and those whose density decreases during initial Li depositions and then saturates with further Li adsorption. We propose this dependence is due to the gating effect of a Li-adsorption-generated dipole layer at the ZrTe 5 surface.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Gravitational wave imprints of left-right symmetric model with minimal Higgs sector

We study the gravitational wave imprints of left-right symmetric model equipped with universal seesaw mechanism allowing for the natural generation of hierarchical masses of the Standard Model fermions. The scalar sector of this model is the minimal one, consisting of only two Higgs doublets. Following the construction of the full thermal potential for this model, we perform a scan of the entire parameter space and identify the region in which the cosmic phase transition associated with the left-right symmetry breaking gives gravitational wave signals detectable by a variety of planned space-based interferometers. Then we also discuss the relevant collider implications of this beyond the Standard Model scenario.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

Divide and conquer: separating the two probabilities in seismic phase picking

There are two fundamental probabilities in the seismic phase picking process—the probability of the existence of a seismic phase (detection probability) and the probability associated with the phase arrival time estimation (timing probability). The nearly ubiquitous approach in developing deep learning phase picking models is to use a kernel, such as a truncated Gaussian, to mask the labelled phase arrival time and train a segmentation model. Once a model is trained, the times of the peaks in the output are taken as phase arrival times (picks), and the height of the peaks are taken as ‘probability’ of the picks. Here, we show that this ‘probability’ represents neither the detection nor the timing probability because this approach forces the output to follow the shape of the kernel. We introduce an approach using two models to estimate these two distinct probabilities. We use a binary classifier with a calibrated confidence to address the detection probability and a multiclass classifier to obtain a probability mass function to address the timing probability. This new approach can make the deep learning-based phase picking process more interpretable and provide options to logically control seismic monitoring workflows.

58 GEOSCIENCES↗