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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
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DOE OSTI2022

Machine learning of superconducting critical temperature from Eliashberg theory

Abstract The Eliashberg theory of superconductivity accounts for the fundamental physics of conventional superconductors, including the retardation of the interaction and the Coulomb pseudopotential, to predict the critical temperature T c . McMillan, Allen, and Dynes derived approximate closed-form expressions for the critical temperature within this theory, which depends on the electron–phonon spectral function α 2 F ( ω ). Here we show that modern machine-learning techniques can substantially improve these formulae, accounting for more general shapes of the α 2 F function. Using symbolic regression and the SISSO framework, together with a database of artificially generated α 2 F functions and numerical solutions of the Eliashberg equations, we derive a formula for T c that performs as well as Allen–Dynes for low- T c superconductors and substantially better for higher- T c ones. This corrects the systematic underestimation of T c while reproducing the physical constraints originally outlined by Allen and Dynes. This equation should replace the Allen–Dynes formula for the prediction of higher-temperature superconductors.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Periodicity staircase in a centrosymmetric Fe/Gd magnetic thin film system

Abstract The presence of multiple competing periodicities may result in a system to go through states with modulated periodicities, an example of which is the self-similar staircase-like structure called the Devil’s Staircase. Herein we report on a novel staircase structure of domain periodicity in an amorphous and centrosymmetric Fe/Gd magnetic thin film system wherein the reciprocal space wavevector Q due to the ordered stripe domains does not evolve continuously, rather exhibits a staircase structure. Resonant X-ray scattering experiments show jumps in the periodicity of the stripe domains as a function of an external magnetic field. When resolved in components, the length-scale step change along Q x was found to be an integral multiple of a minimum step height of 7 nm, which resembles closely to the exchange length of the system. Modeling the magnetic texture in the Fe/Gd system as an achiral spin arrangement, we have been able to reproduce the steps in the magnetization using a Landau-Lifshitz spin dynamics calculation. Our results indicate that anisotropy and not the dipolar interaction is the dominant cause for the staircase pattern, thereby revealing the effect of achiral magnetism.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Candidate structure for the H 2 -PRE phase of solid hydrogen

Experimental progress finally reached the metallic solid hydrogen phase, which was predicted by Wigner and Huntington over 80 years ago. However, the different structures in the phase diagram are still being debated due to the difficulty of diffraction experiments for high-pressured hydrogen. The determination of crystal structures under extreme condition is both of the basic condensed matter physics, and in planetary science: the behavior of giant gaseous planets (e.g., Jupiter and Saturn) strongly depends on the properties of inner high-pressured hydrogen. This work describes possible structures appearing under high pressures of 400~600 GPa. We applied a structural search using particle swarm optimization with density functional theory (DFT) to propose several candidate structures. For these structures, we performed fixed-node diffusion Monte Carlo simulations combined with DFT zero-point energy corrections to confirm their relative stability. We found P2 1 /c-8 as a promising candidate structure for the H 2 -PRE phase. P2 1 /c-8 is predicted the most stable at 400 and 500 GPa. P2 1 /c-8 reproduces qualitatively the IR spectrum peaks observed in the H 2 -PRE phase.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Plasmonic Core–Shell–Satellites with Abundant Electromagnetic Hotspots for Highly Sensitive and Reproducible SERS Detection

In this work, we develop a Ag@Al2O3@Ag plasmonic core–shell–satellite (PCSS) to achieve highly sensitive and reproducible surface-enhanced Raman spectroscopy (SERS) detection of probe molecules. To fabricate PCSS nanostructures, we employ a simple hierarchical dewetting process of Ag films coupled with an atomic layer deposition (ALD) method for the Al2O3 shell. Compared to bare Ag nanoparticles, several advantages of fabricating PCSS nanostructures are discovered, including high surface roughness, high density of nanogaps between Ag core and Ag satellites, and nanogaps between adjacent Ag satellites. Finite-difference time-domain (FDTD) simulations of the PCSS nanostructure confirm an enhancement in the electromagnetic field intensity (hotspots) in the nanogap between the Ag core and the satellite generated by the Al2O3 shell, due to the strong core–satellite plasmonic coupling. The as-prepared PCSS-based SERS substrate demonstrates an enhancement factor (EF) of 1.7 × 107 and relative standard deviation (RSD) of ~7%, endowing our SERS platform with highly sensitive and reproducible detection of R6G molecules. We think that this method provides a simple approach for the fabrication of PCSS by a solid-state technique and a basis for developing a highly SERS-active substrate for practical applications.

47 OTHER INSTRUMENTATION↗
DOE OSTI2022

Microparticle Impact Testing at High Precision, Higher Temperatures, and with Lithographically Patterned Projectiles

Abstract In the first decade of high‐velocity microparticle impact research, hardly any modification of the original experimental setup has been necessary. However, future avenues for the field require advancements of the experimental method to expand both the impact variables that can be quantitatively assessed and the materials and phenomena that can be studied. This work explores new design concepts for the launch pad (the assembly that launches microparticles upon laser ablation) that can address the root causes of many experimental challenges that may limit the technique in the future. Among the design changes contemplated, the substitution of a stiff glass launch layer for the standard elastomeric polymer layer offers a number of improvements. First, it facilitates a reduction of the gap between launch pad and target from hundreds to tens of micrometers and thus unlocks a reproducibility in targeting a specific impact location better than the diameter of the test particle itself (±1.75 µm for SiO 2 particles 7.38 µm in diameter). Second, the inert glass surface enables experiments at higher temperatures than previously possible. Finally—as demonstrated by the launch of thin‐film Au disks—a launch pad made of materials standard in microfabrication paves the way to facile microfabrication of advanced impactors.

36 MATERIALS SCIENCE↗
DOE OSTI2021

A systematic approach to generating accurate neural network potentials: the case of carbon

Abstract Availability of affordable and widely applicable interatomic potentials is the key needed to unlock the riches of modern materials modeling. Artificial neural network-based approaches for generating potentials are promising; however, neural network training requires large amounts of data, sampled adequately from an often unknown potential energy surface. Here we propose a self-consistent approach that is based on crystal structure prediction formalism and is guided by unsupervised data analysis, to construct an accurate, inexpensive, and transferable artificial neural network potential. Using this approach, we construct an interatomic potential for carbon and demonstrate its ability to reproduce first principles results on elastic and vibrational properties for diamond, graphite, and graphene, as well as energy ordering and structural properties of a wide range of crystalline and amorphous phases.

Chemistry↗
DOE OSTI2021

A trade-off between plant and soil carbon storage under elevated CO 2

Terrestrial ecosystems remove about 30 per cent of the carbon dioxide (CO 2 ) emitted by human activities each year, yet the persistence of this carbon sink depends partly on how plant biomass and soil organic carbon (SOC) stocks respond to future increases in atmospheric CO 2 . Although plant biomass often increases in elevated CO 2 (eCO 2 ) experiments, SOC has been observed to increase, remain unchanged or even decline. The mechanisms that drive this variation across experiments remain poorly understood, creating uncertainty in climate projections. In this study we synthesized data from 108 eCO 2 experiments and found that the effect of eCO 2 on SOC stocks is best explained by a negative relationship with plant biomass: when plant biomass is strongly stimulated by eCO 2 , SOC storage declines; conversely, when biomass is weakly stimulated, SOC storage increases. This trade-off appears to be related to plant nutrient acquisition, in which plants increase their biomass by mining the soil for nutrients, which decreases SOC storage. We found that, overall, SOC stocks increase with eCO 2 in grasslands (8 ± 2 per cent) but not in forests (0 ± 2 per cent), even though plant biomass in grasslands increase less (9 ± 3 per cent) than in forests (23 ± 2 per cent). Ecosystem models do not reproduce this trade-off, which implies that projections of SOC may need to be revised.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Magnetic structure, excitations and short-range order in honeycomb Na 2 Ni 2 TeO 6

Na 2 Ni 2 TeO 6 has a layered hexagonal structure with a honeycomb lattice constituted by Ni 2+ and a chiral charge distribution of Na + that resides between the Ni layers. In the present work, the antiferromagnetic transition temperature of Na 2 Ni 2 TeO 6 is confirmed at TN˜ 27 K, and further, it is found to be robust up to 8 T magnetic field and 1.2 GPa external pressure; and, without any frequency-dependence. Slight deviations from nominal Na-content (up to 5%) does not seem to influence the magnetic transition temperature, TN. Isothermal magnetization curves remain almost linear up to 13 T. Our analysis of neutron diffraction data shows that the magnetic structure of Na 2 Ni 2 TeO 6 is faithfully described by a model consisting of two phases described by the commensurate wave vectors vec kc, (0.5 0 0) and (0.5 0 0.5), with an additional short-range order component incorporated in to the latter phase. Consequently, a zig-zag long-range ordered magnetic phase of Ni 2+ results in the compound, mixed with a short-range ordered phase, which is supported by our specific heat data. Theoretical computations based on density functional theory (DFT) predict predominantly in-plane magnetic exchange interactions that conform to a J1-J2-J3 model with a strong J3 term. The computationally predicted parameters lead to a reliable estimate for TN and the experimentally observed zig-zag magnetic structure. A spin wave excitation in Na 2 Ni 2 TeO 6 at E ˜ 5 meV at T = 5 K is mapped out through inelastic neutron scattering experiments, which is reproduced by linear spin wave theory calculations using the J values from our computations. Our specific heat data and inelastic neutron scattering data strongly indicate the presence of short-range spin correlations, at T > TN, stemming from incipient antiferromagnetic clusters.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Twisted bilayer graphene. I. Matrix elements, approximations, perturbation theory, and a k · p two-band model

We investigate the twisted bilayer graphene (TBG) model of Bistritzer and MacDonald (BM) [Bistritzer and MacDonald, Proc. Natl. Acad. Sci. 108, 12233 (2011)] to obtain an analytic understanding of its energetics and wave functions needed for many-body calculations. We provide an approximation scheme for the wave functions of the BM model, which first elucidates why the BM K M -point centered original calculation containing only four plane waves provides a good analytical value for the first magic angle (θ M ≈ 1°). The approximation scheme also elucidates why most of the many-body matrix elements in the Coulomb Hamiltonian projected to the active bands can be neglected. By applying our approximation scheme at the first magic angle to a Γ M -point centered model of six plane waves, we analytically understand the reason for the small Γ M -point gap between the active and passive bands in the isotropic limit w 0 = w 1 . Furthermore, we analytically calculate the group velocities of the passive bands in the isotropic limit, and show that they are almost doubly degenerate, even away from the Γ M point, where no symmetry forces them to be. Furthermore, moving away from the Γ M and K M points, we provide an explicit analytical perturbative understanding as to why the TBG bands are flat at the first magic angle, despite the first magic angle is defined by only requiring a vanishing K M -point Dirac velocity. We derive analytically a connected “magic manifold” w 1 = $2\sqrt{1 + w^{2}_{0}}$ $-\sqrt{2 + 3w^2_0}$, on which the bands remain extremely flat as w 0 is tuned between the isotropic (w 0 = w 1 ) and chiral (w 0 = 0) limits. We analytically show why going away from the isotropic limit by making w 0 less (but not larger) than w 1 increases the Γ M -point gap between the active and the passive bands. Finally, by perturbation theory, we provide an analytic Γ M point k ∙ p two-band model that reproduces the TBG band structure and eigenstates within a certain w 0 , w 1 parameter range. Further refinement of this model are discussed, which suggest a possible faithful representation of the TBG bands by a two-band Γ M point k ∙ p model in the full w 0 , w 1 parameter range.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

In situ measurement and modelling of the growth and length scale of twins in α -uranium

Twinning is an important deformation mechanism in crystalline materials. Twins nucleate, then grow, forming a discrete pattern of deformation bands with a certain thickness. The mechanism for twin growth is not completely understood. We present a simple phase field model which captures the physics of twin growth and reproduces the details observed during in situ electron backscatter diffraction experiments on α-uranium. The interaction between residual dislocations at twin interfaces and mobile dislocations in untwinned regions increases the stress needed for twin growth. This is described by a nonlocal term in the proposed constitutive equations: the nucleation stress of a twin increases proportionally to the twin phase field in a neighborhood. Competition between slip and twinning favors the nucleation of a new twin rather than the growth of a preexisting twin. The phase field model is coupled with a crystal plasticity finite element solver that includes the plastic deformation due to twinning. Simulations are able to reproduce the number of twins and their thicknesses as a function of the strain observed during in situ electron backscatter diffraction experiments. The stress-strain curve is also reproduced. This comparison allows the values of the nucleation stress and the interaction strength between residual and mobile dislocations to be found. It also gives an estimation of the density of residual dislocations that is consistent with the observed twin thickness. Finally, this model can be applied to understand microstructural effects in materials using twinning as a strengthening mechanism.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Prompt-fission-neutron spectra in the 239 Pu( n,f ) reaction

Prompt-fission-neutron spectra from Pu 239 ( n , f ) were measured with respect to Cf 252 spontaneous fission for incident neutron energies from 0.7 to 700 MeV at the Weapons Neutron Research facility (WNR) of the Los Alamos Neutron Science Center. A newly designed high-efficiency fission chamber was coupled to the highly segmented Chi-Nu neutron liquid scintillator array to detect neutrons emitted in fission events. The double time-of-flight technique was used to deduce the incident neutron energies from the spallation target and the outgoing-neutron energies from the fission chamber. Prompt-fission-neutron spectra (PFNS) were measured with respect to Cf 252 spontaneous fission down to 200 keV and up to about 12 MeV for all the incident neutron energies with typical total uncertainties well below 2 % up to about 7-MeV outgoing-neutron energy. The general trend of PFNS is well reproduced by JEFF3.3 and ENDF evaluations, although a better agreement is found with JEFF3.3. Discrepancies were observed for the low-energy part of the spectra, especially around the opening of the second-, third- and fourth-chance fission. Additionally, neutron average kinetic energies as a function of incident neutron energy are obtained experimentally with reported total uncertainties below 0.5 % . The measured values agree with the most recent data. The trend is fairly well reproduced by the JEFF3.3 evaluation, although it fails to reproduce the experimental values within their uncertainties.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2021

Method for Rapid Modeling of Distortion in Laser Powder Bed Fusion Metal Additive Manufacturing Parts

The simulation and modeling of part-level distortion and residual stress in diverse metal additive manufacturing (AM) geometries has great potential to enable the rapid adoption of this technology in engineering design. Moreover, the use of additive manufacturing component libraries (CLs) offer a computationally efficient means of quantifying these part-level defects resultant from AM processing. We report on how the individual simulations of simple shapes, potential entries in a CL, can be superimposed to provide an indication of distortion and residual stresses in complex geometries. Laser powder bed fusion AM was used to construct test geometries of varied shapes and their combinations in the form of CLs in an effort to characterize location-dependent and feature-dependent distortion distributions. Blue light scanning was used to experimentally measure 3D distortions in order to investigate the interaction between the component shapes and local boundary conditions. Overall, part-level distortions were highly dependent on test component geometry, local boundary conditions, and shape combination. Commercial finite element software was used to verify experimental trends and to make predictions of distortion. The use of CLs resulted in over 20 times savings in computational cost while reproducing overall trends in distortion for test geometry assemblies. Therefore, it is anticipated that the use of CLs for L-PBF AM geometries has demonstrated potential to facilitate efficient simulations of full component AM assemblies, thereby reducing the need for costly trial-and-error-type experimental analysis.

36 MATERIALS SCIENCE↗
DOE OSTI2021

An Improved Representation of Aerosol Wet Removal by Deep Convection and Impacts on Simulated Aerosol Vertical Profiles

Here, we introduce a physics-based aerosol wet removal scheme with unified treatments of aerosol transport and removal by convective clouds into the Community Atmosphere Model version 6. Since several important physical processes are still neglected or poorly represented in this new physics-based scheme, we develop secondary improvements to the parameterizations of aerosol activation, resuspension, and cloud-borne aerosol detrainment in this new scheme. Changes in the aerosol wet removal scheme cause tropospheric aerosol concentrations to decrease to different extents: compared to the control run, the physics-based scheme significantly decreases aerosol burdens by up to 60% over the southern Pacific Ocean, whereas the secondary improvements mitigate the decreasing tendency. The burden changes also depend on aerosol chemical components: the sulfate mass decrease is compensated by secondary production, black carbon (BC) is effectively removed via increasing the hygroscopicity of particulate organic matter from 0 to 0.2, and dust shows the most spatially heterogeneous changes. Simulated aerosol profiles are evaluated against aircraft-based observations over the Pacific and Atlantic Oceans. The secondary-improved scheme reduces the overestimations of upper tropospheric BC and sea salt concentrations by a factor of 10 and 1,000, respectively, and reproduces the dependence of BC mass decrease rates on cloud types. Consideration of convective cloud-borne aerosol detrainment plays the most important role in enhancing the aerosol wet removal and decreasing the positive biases of tropospheric BC and sea salt concentrations. We also summarize unresolved issues related to convective cloud genesis and microphysics, cloud-borne aerosol evolution, and BC and dust emissions.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

The Madden–Julian Oscillation in the Energy Exascale Earth System Model Version 1

Abstract The present study examines the characteristics of the Madden–Julian Oscillation (MJO) events represented in the Energy Exascale Earth System Model version 1 (E3SMv1), DOE’s new Earth system model. The coupled E3SMv1 realistically simulates the eastward propagation of precipitation and moist static energy (MSE) anomalies associated with the MJO. As in observations, horizontal moisture advection and longwave radiative feedback are found to be the dominant processes in E3SMv1 that lead to the eastward movement and maintenance of the MJO MSE anomalies, respectively. Modulation of the diurnal cycle of precipitation in the Maritime Continent region by the MJO is also well represented in the model despite systematic biases in the magnitude and phase of the precipitation diurnal cycle. On the MJO impact over the midlatitude, E3SMv1 reasonably captures the pattern of the MJO teleconnections across the North Pacific and North America, with improvement in the performance in a high‐resolution version, despite the magnitude being a bit weaker than the observed. Regarding the interannual variability of the MJO, the El Niño‐Southern Oscillation (ENSO) modulation of the zonal extent of MJO’s eastward propagation, as well as associated changes in the mean state moisture gradient in the tropical west Pacific, are well reproduced in the model. However, MJO in E3SMv1 exhibits no sensitivity to the Quasi‐Biennial Oscillation (QBO), with the MJO propagation characteristics being almost identical between easterly QBO and westerly QBO years. Processes that have been suggested as critical to MJO simulation are also examined by utilizing recently developed process‐oriented diagnostics.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Efficient Super-Resolution of Near-Surface Climate Modeling Using the Fourier Neural Operator

Downscaling methods are critical in efficiently generating high-resolution atmospheric data. However, state-of-the-art statistical or dynamical downscaling techniques either suffer from the high computational cost of running a physical model or require high-resolution data to develop a downscaling tool. Here, we demonstrate a recently proposed zero-shot super-resolution method, the Fourier neural operator (FNO), to efficiently perform downscaling without the need for high-resolution data. Because the FNO learns dynamics in Fourier space, FNO is a resolution-invariant emulator; it can be trained at a coarse resolution and produces emulation at any high resolution. We applied FNO to downscale a 4-km resolution Weather Research and Forecasting (WRF) Model simulation of near-surface heat-related variables over the Great Lakes region. The FNO is driven by the atmospheric forcings, and topographic features used in the WRF model at the same resolution. We incorporated a physics-constrained loss in FNO by using the Clausius-Clapeyron relation to better constrain the relations among the emulated states. Trained on merely 600 WRF snapshots at 4-km resolution, the FNO shows comparable performance with a widely used convolutional network, U-Net, achieving averaged modified Kling-Gupta Efficiency of 0.88 and 0.94 on the test dataset for temperature and pressure, respectively. We then employed the FNO to produce 1-km emulations to reproduce the fine climate features. Further, by taking the WRF simulation as ground truth, we show consistent performances at the two resolutions, suggesting the reliability of FNO in producing high-resolution dynamics. Our study demonstrates the potential of using FNO for zero-shot super-resolution in generating first-order estimation on atmospheric modeling.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

A microscopic Kondo lattice model for the heavy fermion antiferromagnet CeIn 3

Electrons at the border of localization generate exotic states of matter across all classes of strongly correlated electron materials and many other quantum materials with emergent functionality. Heavy electron metals are a model example, in which magnetic interactions arise from the opposing limits of localized and itinerant electrons. This remarkable duality is intimately related to the emergence of a plethora of novel quantum matter states such as unconventional superconductivity, electronic-nematic states, hidden order and most recently topological states of matter such as topological Kondo insulators and Kondo semimetals and putative chiral superconductors. The outstanding challenge is that the archetypal Kondo lattice model that captures the underlying electronic dichotomy is notoriously difficult to solve for real materials. Here we show, using the prototypical strongly-correlated antiferromagnet CeIn 3 , that a multi-orbital periodic Anderson model embedded with input from ab initio bandstructure calculations can be reduced to a simple Kondo-Heisenberg model, which captures the magnetic interactions quantitatively. We validate this tractable Hamiltonian via high-resolution neutron spectroscopy that reproduces accurately the magnetic soft modes in CeIn 3 , which are believed to mediate unconventional superconductivity. Our study paves the way for a quantitative understanding of metallic quantum states such as unconventional superconductivity.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Common workflows for computing material properties using different quantum engines

The prediction of material properties based on density-functional theory has become routinely common, thanks, in part, to the steady increase in the number and robustness of available simulation packages. This plurality of codes and methods is both a boon and a burden. While providing great opportunities for cross-verification, these packages adopt different methods, algorithms, and paradigms, making it challenging to choose, master, and efficiently use them. We demonstrate how developing common interfaces for workflows that automatically compute material properties greatly simplifies interoperability and cross-verification. We introduce design rules for reusable, code-agnostic, workflow interfaces to compute well-defined material properties, which we implement for eleven quantum engines and use to compute various material properties. Each implementation encodes carefully selected simulation parameters and workflow logic, making the implementer’s expertise of the quantum engine directly available to non-experts. All workflows are made available as open-source and full reproducibility of the workflows is guaranteed through the use of the AiiDA infrastructure.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Detection of Critical Surface Features in PTLs and GDLs for Improved Device Performance and Manufacturing Reliability

High points, or features that protrude above the surface of the material, on porous transport layers (PTLs) and gas diffusion layers (GDLs) can be critical features that may affect the manufacturing process and the performance of the device containing the feature. High points on PTLs and GDLs may stress the membrane of a polymer electrolyte membrane (PEM) during lamination and cell operation of a PEM electrolyzer or fuel cell. Additionally, high points on GDLs may impact the reliability of the manufacturing process. Thus, understanding these critical features and developing procedures to detect them are a key part of developing quality control techniques for PTLs and GDLs. This work evaluates the effectiveness of the Keyence VR6200 benchtop-scale structured light optical profilometer for detection of surface protrusions on PTLs and GDLs. Standard testing procedures for detecting and measuring high points were created for use on both material types. These procedures were evaluated using Gage Repeatability and Reproducibility (Gage R&R), where the repeatability, reproducibility, and effectiveness of the system to detect and measure high points were quantified. We have shown with high statistical power that the system is very effective in detection and measurement of high points, with Gage R&R contributions measured to be 2.2% and 3.6% for PTLs and GDLs, respectively.

36 MATERIALS SCIENCE↗