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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 469 records · Page 26
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Superconducting properties of MoTe 2 from ab initio anisotropic Migdal-Eliashberg theory

Molybdenum ditelluride (MoTe 2 ) is attracting considerable interest since it is the archetypal type-II Weyl semimetal and a candidate for topological superconductivity. In this work, we investigate the superconducting phase diagram of two MoTe 2 polymorphs using the ab initio anisotropic Migdal-Eliashberg theory, and we show that the superconducting dome originates from the synergistic contribution of the density of states at the Fermi level and the transverse acoustic Te modes in the 1$\textit{T}’$ phase. We find that the electron and hole pockets carry trivial $\textit{s}$-wave order parameters of slightly different magnitude, reminiscent of a two-gap structure as suggested by recent experiments. We suggest that a possible route for enhancing the superconducting critical temperature, and realizing $s_{+ –}$ pairing, in the $T_d$ phase is to exploit its nontrivial band topology via electron doping.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Thermoelectricity and electronic correlation enhancement in FeS by light Se doping

We report thermoelectric studies of FeS 1–x Se x (x = 0, 0.06) superconducting single crystals that feature high irreversibility fields and critical current density J c comparable to materials with much higher superconducting critical temperatures (T c 's). The ratio of T c to the Fermi temperature T F is very small, indicating weak electronic correlations. With a slight selenium substitution on sulfur site in FeS both T c /T F and the effective mass m* rise considerably, implying increase in electronic correlation of the bulk conducting states. The first-principle calculations show rise of the density of states at the Fermi level in FeS 0.94 Se 0.06 when compared to FeS, which is related not only to Fe but also to chalcogen-derived electronic states.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Role of Nematicity in Controlling Spin Fluctuations and Superconducting Tc in Bulk FeSe

FeSe undergoes a transition from a tetragonal to a slightly orthorhombic phase at 90 K and becomes a superconductor below 8 K. The orthorhombic phase is sometimes called a nematic phase because quantum oscillation, neutron, and other measurements detect a significant asymmetry in x and y. How nematicity affects superconductivity has recently become a matter of intense speculation. Here, we employ an advanced ab initio Green's function description of superconductivity and show that bulk tetragonal FeSe would, in principle, superconduct with almost the same critical temperature Tc as the nematic phase. The mechanism driving the observed nematicity is not yet understood. Since the present theory underestimates it, we simulate the full nematic asymmetry by artificially enhancing the orthorhombic distortion. For benchmarking, we compare theoretical spin susceptibilities against experimentally observed data over all energies and relevant momenta. When the orthorhombic distortion is adjusted to correlate with observed nematicity in spin susceptibility, the enhanced nematicity causes spectral weight redistribution in the Fe-3dxz and Fe-dyz orbitals, but it leads to at most a 10-15% increment in Tc. This is because the dxy orbital always remains the most strongly correlated and provides most of the source of the superconducting glue. Nematicity suppresses the density of states at the Fermi level; nevertheless, Tc increases, in contradiction to both BCS theory and the theory of Bose-Einstein condensation. We show how the increase is connected to the structure of the particle-particle vertex. Our results suggest that while nematicity may be an intrinsic property of bulk FeSe, it is not the primary force driving the superconducting pairing.

bulk FeSe↗
DOE OSTI2020

Energy Gap Closure of Crystalline Molecular Hydrogen with Pressure

Here, we study the gap closure with pressure of crystalline molecular hydrogen. The gaps are obtained from grand-canonical quantum Monte Carlo methods properly extended to quantum and thermal crystals, simulated by coupled electron ion Monte Carlo methods. Nuclear zero point effects cause a large reduction in the gap (~2 eV). Depending on the structure, the fundamental indirect gap closes between 380 and 530 GPa for ideal crystals and 330–380 GPa for quantum crystals. Beyond this pressure the system enters into a bad metal phase where the density of states at the Fermi level increases with pressure up to ~450–500 GPa when the direct gap closes. Our work partially supports the interpretation of recent experiments in high pressure hydrogen.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2020

Native defects in antiferromagnetic topological insulator MnBi 2 Te 4

Using scanning tunneling microscopy and spectroscopy, in this study we visualized the native defects in antiferromagnetic topological insulator MnBi 2 Te 4 . Two native defects, Mn Bi and Bi Te antisites, can be well resolved in the topographic images. Mn Bi tend to suppress the density of states at the conduction band edge. Spectroscopy imaging reveals a localized peaklike local density of state at ~ 80 meV below the Fermi energy. A careful inspection of topographic and spectroscopic images, combined with density functional theory calculation, suggests this results from Bi Mn antisites at Mn sites. The random distribution of Mn Bi and Bi Mn antisites results in spatial fluctuation of local density of states near the Fermi level in MnBi 2 Te 4 .

36 MATERIALS SCIENCE↗
DOE OSTI2023

High-temperature ferromagnetism in Cr 1+x Pt 5-x P

In this work, we present the growth and basic magnetic and transport properties of Cr 1+x Pt 5-x P. We show that single crystals can readily be grown from a high-temperature solution created by adding dilute quantities of Cr to Pt-P based melts. Like other 1-5-1 compounds, Cr 1+x Pt 5-x P adopts a tetragonal P4/mmm, structure composed facesharing CrPts like slabs that are broken up along the c-axis by sheets of P atoms. EDS and X-ray diffraction measurements both suggest Cr 1+x Pt 5-x P has mixed occupancy between Cr and Pt atoms, similar to what is found in the closely related compound CrPtg, giving real compositions of Cr 1.5 Pt 4.5 P (x = 0.5). We report that Cr 1.5 Pt 4.5 P orders ferromagnetically at T c = 464.5 K with a saturated moment of ≈ 2.1 μs/Cr at 1.8 K. Likely owing to the strong spin-orbit coupling associated with the large quantity of high Z, Pt atoms, Cr 1.5 Pt 4.5 P has exceptionally strong planar anisotropy with estimated anisotropy fields of 345 kOe and 220 kOe at 1.8 K and 300 K respectively. The resistance of Cr 1.5 Pt 4.5 P has a metallic temperature dependence with relatively weak magnetoresistance. Electronic band structure calculations show that CrPt 5 P has a large peak in the density of states near the Fermi level which is split into spin majority and minority bands in the ferromagnetic state. Furthermore, the calculations suggest substantial hybridization between Cr-3d and Pt-5d states near the Fermi level, in agreement with the experimentally measured anisotropy.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Reversible Losses in Proton Exchange Membrane Water Electrolysis

Lower anode catalyst loadings and higher current densities are essential to lowering the levelized cost of H 2 production via proton exchange membrane water electrolysis (PEMWE). However, these approaches can induce significant durability challenges. Here, we show that cell degradation can include large reversible voltage losses across a variety of conditions, including low loadings and high currents. Although there is limited published discussion of reversible voltage losses in PEMWE, we demonstrate that they are an important consideration in cell efficiency and durability. Understanding the mechanisms of reversible losses and developing mitigation strategies is therefore a key priority for enabling low-cost PEMWE.

08 HYDROGEN↗
DOE OSTI2022

Effect of superconductivity on the shape of flat bands

Abstract For the first time, basing both on experimental facts and our theoretical consideration, we show that Fermi systems with flat bands should be tuned with the superconducting state. Experimental measurements on magic-angle twisted bilayer graphene of the Fermi velocity V F as a function of the temperature T c of superconduction phase transition have revealed , where N s (0) is the density of states at the Fermi level. We show that the high- T c compounds exhibit the same behavior. Such observation is a challenge to theories of high- T c superconductivity, since V F is negatively correlated with T c , for . We show that the theoretical idea of forming flat bands in strongly correlated Fermi systems can explain this behavior and other experimental data collected on both and twisted bilayer graphene. Our findings place stringent constraints on theories describing the nature of high- T c superconductivity and the deformation of flat band by the superconducting phase transition.

Physics↗
DOE OSTI2022

Reactor physics benchmark of Westinghouse PWR core design suite for high burnup/high enrichment fuel - Part 2: 2D and 3D core simulations

Westinghouse has performed a comprehensive set of code-to-code benchmark comparisons to corroborate application of its state-of-the-art NEXUS-based code suite to high burnup and high enrichment (HB/HE) fueled PWR core design and reload analysis. The benchmark consisted of a progression in complexity from modeling single 2D pin cells, through 2D lattices and finally to whole core 2D and then 3D scenarios. The accompanying paper (Part 1) presented the results for a variety of pin cell and lattices representative of high energy cores and established the ability of the MPACT code to accurately match the predictions of the Monte-Carlo code SERPENT2 such that the former may be used as a surrogate reference code in spatially complex whole core modeling applications where using Monte-Carlo methods is somewhat impractical. This paper focuses on comparisons at the whole core level using a representative high power density 3-loop Westinghouse NSSS core operating for 24 month cycles employing high enriched fuel with use of combined burnable absorbers to hold down excess reactivity. The evolution of the core reactivity and power distribution characteristics throughout the cycle are calculated using the Westinghouse NEXUS-based code suite and compared to the results using MPACT. The results of this whole core benchmark confirm the conclusions that the Westinghouse code suite accurately models HB/HE fuel designs, with very good prediction of core reactivity and power distribution throughout the cycle. The industry can be confident that the NEXUS code system can be deployed to support PWR reload safety and operational analyses for cores featuring HB/HE fuel and 24-month cycle operation. (authors)

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2024

Near-infrared noise in intense electron beams

Requirements for the noise in electron beams (NEB) have recently approached the Shot-noise level in some new applications. The density fluctuations of intense beams in the near-infrared (NIR) region are being measured at the Fermilab Accelerator Science and Technology (FAST) facility. The main goal of the experiment is to accurately compare the Shot-noise model with the observations of optical transition radiation (OTR) generated by the gamma=63 electron beam transiting an Al metal surface. In addition, evidence for longitudinal-space-charge-induced microbunching for the chicane-compressed beam was obtained with coherent enhancements up to 100 in the various bandwidth-filtered NIR OTR photodiode signals. With micropulse charges up to 1 nC, the beam parameters are close to those proposed for a stage in an Electron-Ion Collider (EIC) with coherent electron cooling (CEC). In this paper we present the current progress of the NEB project and compare the low electron energy measurements with ImpactX simulations.

43 PARTICLE ACCELERATORS↗
DOE OSTI2022

Developing an In-situ Formed Dynamic Protection Layer to Mitigate Lithium Interface Shifting: Preventing Dendrite Formation on Metallic Lithium Surface to Facilitate Long Cycle Life of Lithium Solid-State Batteries

After extensive research on various system, a fully lithiated Si anode material (Li 3.75 Si) was synthesized. The high energy density, long cycle life anode demonstrated no apparent dendrite growth in an all-solid-state Li battery. A flexible solid-state electrolyte film with a thickness less than 50 μm was developed. All-solid-state Li full batteries were built and tested with NMC811, organic, organosulfide and sulfur cathode. Energy density of 1140 Wh/Kg at material level and 376 Wh/Kg at electrode level were demonstrated for over 500 cycles and with no apparent dendrite formation on the Li anode.

25 ENERGY STORAGE↗
DOE OSTI2024

Near-Infrared Noise in Intense Electron Beams

Requirements for the noise in electron beams (NEB) have recently approached the Shot-noise level in some new applications. The density fluctuations of intense beams in the near-infrared (NIR) region are being measured at the Fermilab Accelerator Science and Technology (FAST) facility. The main goal of the experiment is to accurately compare the Shot-noise model with the observations of optical transition radiation (OTR) generated by a relativistic electron beam ($\gamma \approx 63$), transiting an Aluminium metal surface. In addition, some evidence for longitudinal space-charge-induced microbunching for the chicane-compressed beam was obtained with coherent enhancements up to 100 in the various bandwidth-filtered NIR OTR photodiode signals. With micropulse charges up to 1 nC, the beam parameters are close to those proposed for a stage in an Electron-Ion Collider (EIC) with coherent electron cooling (CEC). In this paper we present the current progress of the NEB project and compare the low electron energy measurements with ImpactX simulations.

43 PARTICLE ACCELERATORS↗
DOE OSTI2023

Towards Quantum-Chemical Level Calculations of SARS-CoV-2 Spike Protein Variants of Concern by First Principles Density Functional Theory

The spike protein (S-protein) is a crucial part of the severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), with its many domains responsible for binding, fusion, and host cell entry. In this review we use the density functional theory (DFT) calculations to analyze the atomic-scale interactions and investigate the consequences of mutations in S-protein domains. We specifically describe the key amino acids and functions of each domain, which are essential for structural stability as well as recognition and fusion processes with the host cell; in addition, we speculate on how mutations affect these properties. Such unprecedented large-scale ab initio calculations, with up to 5000 atoms in the system, are based on the novel concept of amino acid–amino acid-bond pair unit (AABPU) that allows for an alternative description of proteins, providing valuable information on partial charge, interatomic bonding and hydrogen bond (HB) formation. In general, our results show that the S-protein mutations for different variants foster an increased positive partial charge, alter the interatomic interactions, and disrupt the HB networks. We conclude by outlining a roadmap for future computational research of biomolecular virus-related systems.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2022

Cosmic Reionization on Computers: Physical Origin of Long Dark Gaps in Quasar Absorption Spectra

I explore the properties of “dark gaps” - regions in quasar absorption spectra without significant transmission - with several simulations from the Cosmic Reionization On Computers (CROC) project. The CROC simulations in the largest available boxes (120 cMpc) come close to matching both the distribution of mean opacities and the frequency of dark gaps, but alas not in the same model: the run that matches the mean opacities fails to contain enough dark gaps and vice versa. Nevertheless, the run that matches the dark gap distributions serves as a counterexample to claims in the literature that the dark gap statistics requires a late end to reionization - in that run reionization ends at z = 6.7 (likely too early). While multiple factors contribute to the frequency of large dark gaps in the simulations, the primary factor that controls the overall shape of the dark gap distribution is the ionization level in voids—the lowest-density regions produce the highest transmission spikes that terminate long gaps. As the result, the dark gap distribution correlates strongly with the fraction of the spectrum above the gap detection threshold and the observed distribution is matched by the simulation in which this fraction is 2%. Hence, the gap distribution by itself does not constrain the timing of reionization, although it may do so in combination with the distribution of mean opacities.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

ADMS Test Bed Updates

This webinar will present results from a joint project with utility partner Xcel Energy in which we evaluated their ADMS application for volt-var optimization using different levels of model quality. We were able to help Xcel Energy understand the trade-offs of telemetry measurements and model quality when managing a feeder's voltage profile to maximize energy conservation. We simulated scenarios with varying levels of model quality and measurement density to evaluate Xcel's options for best using its ADMS. The results help Xcel and other utilities understand how network data affects voltage management as grid operations see continued growth in solar photovoltaic (PV) systems and electric vehicles (EVs).

ADMS↗
DOE OSTI2024

Update on the gradient flow scale on the 2+1+1 HISQ ensembles

We report on the ongoing effort of improving the determination of the gradient flow scale on the (2+1+1)-flavor HISQ ensembles generated by the MILC collaboration. We compute the scales $\sqrt{t_0}/a$ and $w_0/a$ with the Wilson and Symanzik flow using three discretizations for the action density: clover, Wilson and tree-level Symanzik improved. For the absolute scale setting, we intend to employ the $\Omega$-baryon mass, but are also using the pion decay constant while the $\Omega$-mass calculations are in progress.

Bazavov, Alexei↗
DOE OSTI2026

Hybrid Cooling and Water Treatment for Resilient, Water-Self-Sufficient Data Centers

The continued growth of data center infrastructure is intensifying demand for freshwater resources, particularly in water-stressed regions, and is increasingly limiting sustainable capacity expansion. This work investigates a conceptual hybrid system that integrates freeze desalination with ultrasonic-assisted ice separation to enable on-site production of pure water from diverse sources, including seawater, brackish groundwater, and reclaimed industrial or agricultural wastewater. Simultaneously, the system produces low-temperature cooling streams that enhance heat removal in high power density computing environments. A process-level thermodynamic analysis is performed across a range of boundary and operating conditions, including variations in feed concentration, freezing temperature, and mass flow rate. The results are presented as performance curves relating feedwater concentration and target purified water output to the corresponding intake flow requirements, enabling estimation of source water demand per unit of Information Technology Equipment (ITE) energy consumption (kWh) across varying data center scales and operational scenarios. The corresponding electrical energy consumption for integrated cooling and water treatment is also evaluated as a function of system operating parameters and target water production levels. These results provide a basis for evaluating system feasibility across different conditions and for identifying parameter ranges in which integrated water treatment and cooling improve resource efficiency, thermal performance, and operational flexibility in data centers.

Elhefny, Aly [ORNL] (ORCID:0000000284907923)↗
DOE OSTI2020

Defect Energetics in Pseudo-Cubic Mixed Halide Lead Perovskites from First-Principles

Owing to the increasing popularity of lead-based hybrid perovskites for photovoltaic (PV) applications, it is crucial to understand their defect energetics and its influence on their optoelectronic properties. In this work, we simulate various point defects in pseudocubic structures of mixed iodide-bromide and bromide-chloride methylammonium lead perovskites with the general formula MAPbI 3-y Br y or MAPbBr 3-y Cl y (where y is between 0 and 3), and use first-principles based density functional theory computations to study their relative formation energies and charge transition levels. We identify vacancy defects and Pb on MA antisite defect as the lowest energy native defects in each perovskite. Here, we observe that while the low energy defects in all MAPbI 3-y Br y systems only create shallow transition levels, the Br or Cl vacancy defects in the Cl-containing pervoskites have low energy and form deep levels which become deeper for higher Cl content. We examine the structures and density of states of pure and defect-containing perovskite systems to obtain an understanding of the nature of defect levels. Further, we study extrinsic substitution by different elements at the Pb site in MAPbBr 3 , MAPbCl 3 , and the 50-50 mixed halide perovskite, MAPbBr 1.5 Cl 1.5 , and identify some transition metals that create lower energy defects than the dominant intrinsic defects and also create midgap charge transition levels.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗