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At least 1,513 records · Page 84
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Nature of charge density wave in kagome metal ScV6Sn6

Abstract Recently, kagome lattice materials have emerged as a new model material platform for discovering and engineering novel quantum phases of matter. In this work, we elucidate the driving mechanism of the $$\sqrt{{{3}}}$$ 3 × $$\sqrt{{{3}}}$$ 3 charge order in a newly discovered kagome metal ScV 6 Sn 6 . Through multimodal investigations combining angle-resolved photoemission spectroscopy, phonon dispersion calculations, and phase diagram study, we identify the central role of unstable planar Sn and Sc phonon modes, while the electronic instability and van Hove singularities originating from the V kagome lattice have a marginal influence. Our results highlight that the $$\sqrt{{{3}}}$$ 3 × $$\sqrt{{{3}}}$$ 3 charge order in ScV 6 Sn 6 is fundamentally distinguished from the electronically driven 2 × 2 charge order in the canonical kagome system AV 3 Sb 5 , uncovering a new mechanism to induce symmetry-breaking phase transition in kagome lattice materials.

36 MATERIALS SCIENCE↗
DOE OSTI2020

AFIP6-MkII and RERTR-12 Porosity Data Collection and Analysis for Modeling and Simulation

Gathering data for the improvement of nuclear fuel modeling and simulation efforts is the primary driver for this work. Mechanistic models allow for a better understanding of the material on a micro- and macrostructural level while saving time and money over traditional experiment efforts. Historically, summarized data and correlations are the inputs for empirical material models and model validation. When improving these models for nuclear fuels with experimental results, there is a lack of reliable data readily available. Experiments - RERTR-12 and AFIP6-MkII - were conducted to understand the irradiation behavior of metallic U-10Mo monolithic fuels for use in extreme reactor environments such as research reactors like the Advanced Test Reactor (ATR) or the High Flux Isotope Reactor (HFIR). Microstructural characteristics of fission gas pores (FGP) in each experiment are collected using an automated image analysis technique developed at the University of Florida and presented here. A series of statistical tests are performed to explore the reliability of the results, as well as understand where the data is lacking and what future data collection is necessary to provide sufficient information to assist modeling efforts. The focus is on the porosity, pore size, and eccentricity of FGPs formed during irradiation in three AFIP6-MkII samples and one RERTR-12 sample. From the analysis, it is clear there are substantial impacts of fission density on the pore structure, but there also exist also underlying connections between each sample and the behavior observed in the pores. Further analyses of the pre- and post-irradiation microstructure are needed to improve the understanding of these connections. An early method for microstructural data analysis is presented within and is currently being expanded to include other microstructure data.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
NASA NTRS1999

[Observations in the Outer Galaxy of Metal Abundances]

This project involved observations of far-infrared (FIR) fine-structure lines of [S III] (19,33 microns), [O III] (52,99 microns), and [N III] (57 microns) in the outer Galaxy (galactocentric radius R = 11-18 kpc), in order to study the variation of metal abundances with radius in the Galaxy. The metal abundance gradient is a fundamental input into models of galaxy evolution, and greatly constrains theories of galaxy evolution, stellar structure and evolution, and star formation. In addition, we observed the [C III (158 microns) and [O I] (63 microns) lines in these same regions to study molecular cloud structure in the low metallicity outer Galaxy. These observations were carried out over two weeks in August 1995 aboard the Kuiper Airborne Observatory, which was stationed at Hickam AFB at the time. Two Harvey Mudd students worked with me planning the observations and accompanied me on the flights. These students, and two other Harvey Mudd students, worked with me during the remaining time of the grant period analyzing these data and preparing them for publication These data have formed the basis for two journal articles in a professional astronomical journal. The first off these articles has been published (Rudolph et al. 1997, "Far-Infrared Abundance Measurements in the Outer Galaxy", The Astrophysical Journal, 489, 94-101). The second article is in preparation (Rudolph et al. 1999, "The Abundance Gradient in the Galaxy", in preparation for The Astrophysical Journal).

Source record↗
DOE OSTI2022

Resistively loaded coplanar waveguide for microwave measurements of induced carriers

We describe the use of a coplanar waveguide (CPW) whose slots are filled with a resistive film, a resistively loaded CPW (RLCPW), to measure two-dimensional electron systems (2DESs). The RLCPW applied to the sample hosting the 2DES provides a uniform metallic surface serving as a gate to control the areal charge density of the 2DES. As a demonstration of this technique, we present measurements on a Si metal–oxide–semiconductor field-effect transistor and a model that successfully converts microwave transmission coefficients into conductivity of a nearby 2DES capacitively coupled to the RLCPW. We also describe the process of fabricating the highly resistive metal film required for fabrication of the RLCPW.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Exploring the dependence of gas cooling and heating functions on the incident radiation field with machine learning

ABSTRACT Gas cooling and heating functions play a crucial role in galaxy formation. But, it is computationally expensive to exactly compute these functions in the presence of an incident radiation field. These computations can be greatly sped up by using interpolation tables of pre-computed values, at the expense of making significant and sometimes even unjustified approximations. Here, we explore the capacity of machine learning to approximate cooling and heating functions with a generalized radiation field. Specifically, we use the machine learning algorithm XGBoost to predict cooling and heating functions calculated with the photoionization code cloudy at fixed metallicity, using different combinations of photoionization rates as features. We perform a constrained quadratic fit in metallicity to enable a fair comparison with traditional interpolation methods at arbitrary metallicity. We consider the relative importance of various photoionization rates through both a principal component analysis (PCA) and calculation of SHapley Additive exPlanation (shap) values for our XGBoost models. We use feature importance information to select different subsets of rates to use in model training. Our XGBoost models outperform a traditional interpolation approach at each fixed metallicity, regardless of feature selection. At arbitrary metallicity, we are able to reduce the frequency of the largest cooling and heating function errors compared to an interpolation table. We find that the primary bottleneck to increasing accuracy lies in accurately capturing the metallicity dependence. This study demonstrates the potential of machine learning methods such as XGBoost to capture the non-linear behaviour of cooling and heating functions.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

Modified Isotherm Modeling to Predict Cs Exchange with Crystalline Silicotitanate in Tank Waste Simulants

The U.S. Department of Energy is working to expedite processing of Hanford tank waste supernate at the Hanford Waste Treatment and Immobilization Plant. To support this goal, Washington River Protection Solutions is designing a Tank Side Cesium Removal (TSCR) system for suspended solids and cesium (Cs/ 137 Cs) removal from Hanford tank waste supernate. The ion exchange media selected for Cs removal at TSCR is crystalline silicotitanate (CST) that is manufactured in a nearly spherical form by Honeywell UOP LLC (UOP; Des Plaines, IL) as product IONSIV® R9140-B (Na form). The Zheng Anthony Miller (ZAM) isotherm model (Zheng et al. 1997) is a multicomponent ion exchange model used to predict the exchange of Group I metals onto CST. The ZAM isotherm has historically been used to predict Cs distribution values from Hanford and Savannah River Site (SRS) tank waste simulants. Figure S.1 summarizes model predictions from the ZAM isotherm that indicate poor prediction of Cs distribution values for simple and complex simulants with the engineered form of CST, IONSIV® R9140-B, and IONSIV® R9120-B where the solid line indicates a perfect fit by the model. The dotted lines indicate ±20% error. Batch contact testing with Hanford tank waste complex and simple simulants was used in conjunction with SRS simulants to experimentally determine Cs distribution values using a modification to the original isotherm model. The experimentally determined maximum Cs capacity for IONSIV® R9140-B CST in both the simple and complex matrices was found to be 0.53±0.3 mmoles Cs/g of CST. This value is not drastically different from the maximum Cs capacity of 0.58 mmoles Cs/g TAM-5 reported by Zheng et al. (1997). However, it is important to note that TAM-5 (commercially IONSIV® IE-910) is a powder. Hamm et al. (2002) determined that a dilution factor was needed to account for the Zr(OH)2 binder in the engineered form of CST. Hamm et al. determined that a dilution factor of 0.68 was appropriate to account for binder contribution and correct overprediction of Cs exchange on the engineered form of CST in ZAM calculations. This reduced the total capacity from 0.58 mmol/g with TAM-5 to 0.39 mmol/g for the engineered form of CST (Hamm et al. 2002). Despite substituting the experimentally determined maximum Cs capacity of 0.55 mmoles Cs/g for the literature-reported capacity of 0.39 mmoles Cs/g, it was determined that additional modifications to the model’s equilibrium rate constants were necessary in refining the isotherm model. The modified model overpredicted K+ uptake by the CST when compared to digested CST results described by Campbell et al. (2019). The modified model was further revised to omit three of the five K+ exchange equilibrium reactions described by ZAM to reduce the additional K+ loading seen by the model. Figure S.2 summarizes the revised model isotherm predictions plotted against measured Kd values.

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

Anisotropic thermal-conductivity degradation in the phase-field method accounting for crack directionality

Dynamic loads applied to metals may lead to brittle or ductile fracture depending on the imposed strain rates, material properties, and specimen geometry. With an increase in the applied velocity, brittle to ductile failure mode transition may also be observed. Furthermore, at high strain rates, ductile fracture may be preceded by shear bands, which are narrow bands of intense plastic deformation, typically accompanied by a significant rise in temperature. Reliable models are needed to predict the response of metals subject to dynamic loads. In particular, capturing the interplay between heat conduction and crack propagation using the phase-field fracture method is still an open research field. To accurately capture the heat transfer physics across crack surfaces, damage models degrading thermal-conductivity are necessary. While isotropic thermal-conductivity degradation models were proposed, they may lead to errors as they are indifferent to crack directionality. In our current work, a new anisotropic approach is proposed in which thermal-conductivity, which depends on the phase-field gradient, is degraded solely across the crack. Here, it is shown that this approach improves the near-field approximation of temperature and heat flux compared with isotropic degradation, when taking the discontinuous crack solutions as reference. Additionally, the anisotropic degradation approach is implemented in a unified dynamic fracture model and a couple of examples demonstrate the viability of this approach.

42 ENGINEERING↗
DOE OSTI2020

Observation of single-defect memristor in an MoS2 atomic sheet

Non-volatile resistive switching, also known as memristor effect, where an electric field switches the resistance states of a two-terminal device, has emerged as an important concept in the development of high-density information storage, computing and reconfigurable systems. The past decade has witnessed substantial advances in non-volatile resistive switching materials such as metal oxides and solid electrolytes. It was long believed that leakage currents would prevent the observation of this phenomenon for nanometre-thin insulating layers. However, the recent discovery of non-volatile resistive switching in two-dimensional monolayers of transition metal dichalcogenide and hexagonal boron nitride sandwich structures (also known as atomristors) has refuted this belief and added a new materials dimension owing to the benefits of size scaling. Here we elucidate the origin of the switching mechanism in atomic sheets using monolayer MoS 2 as a model system. Atomistic imaging and spectroscopy reveal that metal substitution into a sulfur vacancy results in a non-volatile change in the resistance, which is corroborated by computational studies of defect structures and electronic states. These findings provide an atomistic understanding of non-volatile switching and open a new direction in precision defect engineering, down to a single defect, towards achieving the smallest memristor for applications in ultra-dense memory, neuromorphic computing and radio-frequency communication systems.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2023

Mechanisms of dissolution from gibbsite step edges elucidated by ab initio molecular dynamics with enhanced sampling

Surface reactions underpin our collective understanding of mineral dissolution. This impacts a range of predictive geochemical models (for weathering, the fate and transport of metals) as well as industrial utilization of minerals. Yet atomistic details are rarely known due to the complex mineral/fluid interfacial environment. There is significant need to understand the mechanistic details of dissolution reactions and how they depend on surface morphology and solution conditions. This work utilizes surface pit models in conjunction with changes to solution composition that mimic pH to explore surface detachment of aluminate from gibbsite, which is a primary source of Al in soils and within the industrial processing of aluminum. Ab initio molecular dynamics simulations with enhanced sampling has been used to explore the detailed process of the detachment, the results of which indicate two potential pathways that are differentiated based upon the extent of water hydration. Here, the heights of the energy barriers depend upon the local morphology which influence the number of bridges (quasi-)simultaneously broken (1 or 2) or the Al-O coordination of the neighboring aluminum atoms (5 or 6) at the armchair edge. pH effects are significant, with a nearly 50% reduction in barrier height under alkaline conditions that are relevant to geothermal fluids and Al extraction from minerals.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

On the active site for electrocatalytic water splitting on late transition metals embedded in graphene

Transition-metal atoms embedded in nitrogen-doped graphene can be used for electrocatalytic water splitting, but there are open questions regarding the identity of the active site. We study the formation of hydrogen and oxygen as well as the reduction of oxygen on 14 transition metals embedded in nitrogen-doped graphene using density functional theory and find that the stability and the catalytic properties of the metals depend on the nitrogen content of the support. While previous studies focus on metal atoms inside nitrogen-free and fully substituted vacancies, we find that partially nitrogen-substituted single sites are significantly more active for later transition metals (groups 10–11). These sites are also more stable than previously suggested active-site models. Our findings suggest that stability and catalytic activity of late transition metals embedded in graphene could be increased by controlling the nitrogen content of the support to obtain partially substituted vacancy sites. For early transition metals, fully substituted vacancies represent the most active site.

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

The γ -process nucleosynthesis in core-collapse supernovae

The γ-process nucleosynthesis in core-collapse supernovae is generally accepted as a feasible process for the synthesis of neutron-deficient isotopes beyond iron. However, crucial discrepancies between theory and observations still exist: the average yields of γ-process nucleosynthesis from massive stars are still insufficient to reproduce the solar distribution in galactic chemical evolution calculations, and the yields of the Mo and Ru isotopes are a factor of ten lower than the yields of the other γ-process nuclei. We investigate the γ-process in five sets of core-collapse supernova models published in the literature with initial masses of 15, 20, and 25 M ⊙ at solar metallicity. We compared the γ-process overproduction factors from the different models. To highlight the possible effect of nuclear physics input, we also considered 23 ratios of two isotopes close to each other in mass relative to their solar values. Further, we investigated the contribution of C–O shell mergers in the supernova progenitors as an additional site of the γ-process. Our analysis shows that a large scatter among the different models exists for both the γ-process integrated yields and the isotopic ratios. We find only ten ratios that agree with their solar values, all the others differ by at least a factor of three from the solar values in all the considered sets of models. The γ-process within C–O shell mergers mostly influences the isotopic ratios that involve intermediate and heavy proton-rich isotopes with A > 100. We conclude that there are large discrepancies both among the different data sets and between the model predictions and the solar abundance distribution. More calculations are needed; particularly updating the nuclear network, because the majority of the models considered in this work do not use the latest reaction rates for the γ-process nucleosynthesis. Moreover, the role of C–O shell mergers requires further investigation.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1975

Performance of full size metallic and RSI thermal protection systems in a Mach 7 environment

The integrity and reusability of three flight-weight metallic and RSI thermal protection systems, designed for the Shuttle entry environment, have been demonstrated. Each model successfully survived over 23 entry thermal cycles without serious degradation. The metallic systems were more tolerant of the hostile environment and provided a higher degree of reusability than did the RSI. Thermal expansion slip joints of the metallic TPS successfully prevented hot gas ingress to the substructure. The RSI demonstrated high damage tolerance and field repairs increased its reusability. Heat-transfer tests to further assess RSI gap heating indicate that stacked tile orientations may impose a penalty on tile thickness. Parameters influencing RSI impingement heating were determined, and the heating data were correlated.

Bohon, H. L.↗
NASA NTRS1993

Why is the Moon dark?

This paper reports the results of attempts to model the spectral properties of the lunar regolith as consisting of crystalline rocks, glass and submicroscopic metallic iron (SMFe), produced by a process involving vapor phase differentiation. The models differ in the location of the SMFe.

Hapke, B.↗
DOE OSTI2022

Topography inversion in scanning tunneling microscopy of single-atom-thick materials from penetrating substrate states

Scanning tunneling microscopy (STM) is one of the indispensable tools to characterize surface structures, but the distinction between atomic geometry and electronic effects based on the measured tunneling current is not always straightforward. In particular, for single-atomic-thick materials (graphene or boron nitride) on metallic substrates, counterintuitive phenomena such as a larger tunneling current for insulators than for metal and a topography opposite to the atomic geometry are reported. Using first-principles density functional theory calculations combined with analytical modeling, we reveal the critical role of penetrating states of metallic substrates that surpass 2D material states, hindering the measurement of intrinsic 2D materials states and leading to topography inversion. Our finding should be instrumental in the interpretation of STM topographies of atomic-thick materials and in the development of 2D material for (opto)electronic and various quantum applications.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Mapping causal pathways with structural modes fingerprint for perovskite oxides

Abstract Causality is innate to the determination of the fundamental mechanism controlling any physical phenomena. However, combining causality within the standard practices of computational modelling to understand structure-functionality connections is extremely rare. This work proposes a fingerprint based on key structural modes for ABO 3 -type perovskite oxides and its derivatives, combined with causal models, for predicting Kohn–Sham energies. Our study of causal models captures the inherent coupling between structural modes such as rotation, tilt and antiferroelectric displacements, responsible for phase transition, polarization, magnetization and metal–insulator transition, exhibited by these materials. Although developed for modelling specific functionality, this method is universally applicable to derive other functionalities and even different material classes while tracking hidden causal mechanisms via structural distortions.

42 ENGINEERING↗
NASA NTRS1973

Origin and characteristics of excess Fe metal in lunar glass welded aggregates

We show that the characteristic features of lunar glass welded aggregates including their irregular shapes, vesicularity, and content of submicron Fe metal in the welding glass can be explained by a model in which they are predominantly formed by micrometeorite impacts into the solar wind saturated topmost surface of the regolith. The Fe metal is reduced from silicates by the solar wind gases. Other possible mechanisms of Fe metal formation are discussed and shown to play at most minor roles. It is shown that surface tension forces control vesicularity and that the low gravity and high vacuum conditions prevailing on the moon are unimportant. Consequences of this surface tension control to possible lunar eruptive volcanism and to the Ar-40/Ar-39 dating of impact events are discussed.

Housley, R. M.↗
NASA NTRS1994

High-frequency techniques for RCS prediction of plate geometries and a physical optics/equivalent currents model for the RCS of trihedral corner reflectors, parts 1 and 2

Formulations for scattering from the coated plate and the coated dihedral corner reflector are included. A coated plate model based upon the Uniform Theory of Diffraction (UTD) for impedance wedges was presented in the last report. In order to resolve inaccuracies and discontinuities in the predicted patterns using the UTD-based model, an improved model that uses more accurate diffraction coefficients is presented. A Physical Optics (PO) model for the coated dihedral corner reflector is presented as an intermediary step in developing a high-frequency model for this structure. The PO model is based upon the reflection coefficients for a metal-backed lossy material. Preliminary PO results for the dihedral corner reflector suggest that, in addition to being much faster computationally, this model may be more accurate than existing moment method (MM) models. An improved Physical Optics (PO)/Equivalent Currents model for modeling the Radar Cross Section (RCS) of both square and triangular, perfectly conducting, trihedral corner reflectors is presented. The new model uses the PO approximation at each reflection for the first- and second-order reflection terms. For the third-order reflection terms, a Geometrical Optics (GO) approximation is used for the first reflection; and PO approximations are used for the remaining reflections. The previously reported model used GO for all reflections except the terminating reflection. Using PO for most of the reflections results in a computationally slower model because many integrations must be performed numerically, but the advantage is that the predicted RCS using the new model is much more accurate. Comparisons between the two PO models, Finite-Difference Time-Domain (FDTD) and experimental data are presented for validation of the new model.

Balanis, Constantine A.↗