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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 685 records · Page 38
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Zero-field spin resonance in graphene with proximity-induced spin-orbit coupling

In this work we investigate collective spin excitations in graphene with proximity-induced spin-orbit coupling (SOC) of the Rashba and valley-Zeeman types, as it is the case, e.g., for graphene on transition-metal-dichalcogenide substrates. It is shown that, even in the absence of an external magnetic field, such a system supports collective spin modes, which correspond to coupled oscillations of the uniform and valley-staggered magnetizations. These modes can be detected via both zero-field electron spin resonance (ESR) and zero-field electric-dipole spin resonance (EDSR), with EDSR response arising solely due to Rashba SOC. We analyze the effect of electron-electron interaction within the Fermi-liquid kinetic equation and show that the interaction splits both the ESR and EDSR peaks into two. The magnitude of splitting and the relative weights of the resonances can be used to extract the spin-orbit coupling constants and many-body interaction parameters that may not be accessible by other methods.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Rashba spin-orbit coupling enhanced magnetoresistance in junctions with one ferromagnet

We explain how Rashba spin-orbit coupling (SOC) in a two-dimensional electron gas (2DEG), or in a conventional s-wave superconductor, can lead to a large magnetoresistance even with one ferromagnet. However, such enhanced magnetoresistance is not generic and can be nonmonotonic and change its sign with Rashba SOC. For an in-plane rotation of magnetization, it is typically negligibly small for a 2DEG and depends on the perfect transmission which emerges from a spin-parity-time symmetry of the scattering states, while this symmetry is generally absent from the Hamiltonian of the system. The key difference from considering the normal-state magnetoresistance is the presence of the spin-dependent Andreev reflection at superconducting interfaces. In the fabricated junctions of quasi-2D van der Waals ferromagnets with conventional s-wave superconductors (Fe 0.29 ⁢TaS 2 /NbN) we find another example of enhanced magnetoresistance where the presence of Rashba SOC reduces the effective interfacial strength and is responsible for an equal-spin Andreev reflection. The observed nonmonotonic trend in the out-of-plane magnetoresistance with the interfacial barrier is an evidence for the proximity-induced equal-spin-triplet superconductivity.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Creating a three-dimensional intrinsic electric dipole on rotated CrI 3 bilayers

Here two-dimensional (2D) materials are being explored as a novel multiferroic platform. One of the most studied magnetoelectric multiferroic 2D materials are antiferromagnetically coupled (AFM) CrI 3 bilayers. Neglecting magnetism, those bilayers possess a crystalline point of inversion, which is only removed by the antiparallel spin configuration among its two constituent monolayers. The resulting intrinsic electric dipole on those bilayers has a magnitude no larger than 0.04 pC/m, it points out of plane, and it reverts direction when the Ising-like-chromium spins are flipped (toward opposite layers versus away from opposite layers). The combined presence of antiferromagnetism and a weak intrinsic electric dipole makes this material a two-dimensional magnetoelectric multiferroic. Here, we remove the crystalline center of inversion of the bilayer by a relative 60° rotation of its constituent monolayers. This process enhances the out-of-plane intrinsic electric dipole tenfold with respect to its magnitude in the nonrotated AFM bilayer and also creates an even stronger and switchable in-plane intrinsic electric dipole. The ability to create a three-dimensional electric dipole is important because it enhances the magnetoelectric coupling on this experimentally accessible 2D material, which is explicitly calculated here as well.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Finite-momentum instability of a dynamical axion insulator

Due to the chiral anomaly, Weyl semimetals can exhibit a signature topological magnetoelectric response known as an axion term which is determined by the microscopic band structure. In the presence of strong interactions Weyl fermions may form a chiral condensate, with the intrinsic dynamics and fluctuations of the associated condensate phase producing a dynamical contribution to the axion response. Here we show that an imbalance in the density of right- and left-handed electrons drives an instability of the chiral condensate towards finite momentum and leads to strong fluctuations in the axion response. We derive a long-wavelength theory of Lifschitz type governing the dynamics of the Goldstone mode and use this to characterize its associated spatial fluctuations, which manifest as an inhomogeneous anomalous Hall effect. In conclusion, we show that these fluctuations produce signatures in inelastic light-scattering experiments across a broad spectrum of frequencies, and can be used to determine the structure factor for the axionic collective mode.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Evidence for anti-synergism between ion-assisted etching and in-plasma photoassisted etching of silicon in a high-density chlorine plasma

Etching of p-Si in 60 mTorr 10%Cl2/90%Ar Faraday-shielded inductively coupled high density plasmas was investigated under both ionassisted etching (IAE) and photoassisted etching (PAE) conditions. Real-time etching rates and after-etching Si surface chemical compositions were obtained by laser interferometry and vacuum-transfer x-ray photoelectron spectroscopy (XPS), respectively. Precisely controlled ion energy distributions (IEDs) were generated by applying pulsed negative DC bias on the conductive sample stage. Above a 36 eV threshold at a total flow rate of 250 SCCM, the IAE rate increased with the square root of the ion energy. In contrast to the DC bias, etching under RF bias did not exhibit a threshold ion energy because of the wide IED. XPS spectra revealed that the surface layer under PAE conditions had a significantly lower chlorine content, composed of only SiCl. Under IAE conditions, however, silicon dangling bonds (Si•), SiCl 2 , and SiCl 3 were found on the surface, in addition to SiCl, with a relative abundance of SiCl > SiCl 2 , and SiCl 3 . The absence of higher chlorides and Si• under PAE conditions suggested that vacuum ultraviolet photons and above threshold-energy ions interact with the surface very differently. By varying the duty cycle of the pulsed DC bias, it was found that the IAE rate scaled with the energetic ion dose, but only for low duty cycles. For higher duty cycles, the apparent IAE yield fell off with an increasing Cl coverage on the surface, as the duty cycle went up, which pointed to a negative synergy (antisynergism) between PAE and IAE as the explanation. This antisynergism was further supported by the observed decrease of the total etching rate with an increasing period of the pulsed DC bias. A plausible mechanism is that increasing the pulsing period causes more near-surface damage, creating more recombination centers that lead to a higher loss rate of electron-hole pairs through recombination, thereby reducing the PAE rate.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Development of neural network force fields for corrosion studies

To fully understand the chemistry and physics of corrosion, novel methods of simulation must be developed. One approach is designing machine learning (ML) algorithms integrated with density functional theory to develop adaptive force fields to gain insight into corrosion behavior namely at the surface of metal oxides. Current methods of modeling corrosion are slow due to the computational cost of resolving both reaction mechanics and mass transport processes. Machine learning methods can be implemented to obtain structure-activity relationships at both the molecular and bulk scale while still retaining the accuracy of density functional theory (DFT) and significantly decreasing the time needed for simulations of complex chemical processes in the various environments of corrosion. Multiscale models are needed for corrosion studies to fully understand its processes not only at the atomic length scale (chemical bonding, energies, and forces), but also at the nano and meso length scales (solid-state physics and material science processes). Current methods of study include DFT, molecular dynamics, and Monte Carlo. The limitation of DFT is that only a small number of atoms or molecules can be simulated at that level of theory. Density functional theory is used to study the electronic structure of atoms and molecules, and calculate the force component of each atom. However, these calculations are limited to about 1000 atoms. Custom periodic boundary conditions (PBC) can be used to describe the various environments and defects that affect the atomic forces to produce a large data set from which a training set can be derived. Machine learning can be utilized to overcome the barrier of modeling macroscopic and multi-scale processes from ab initio calculations through the development of adaptive force fields. Local environments determine the atomic forces of a given system, therefore adaptive force fields must be created to produce reliable quantum mechanical calculations. This can be achieved by developing a learning algorithm that uses the mapped atomic forces or fingerprint as an input to produce energies and magnetic moments as output. A systematic approach was used to begin to build a data set in order to accurately describe the atomic forces in various environments. In Figure 4 below, a simple PBC cell of Fe{sub 2}O{sub 3} was first optimized. A surface optimization was performed next, followed by a hydroxylated surface optimization. Once this calculation has converged, the adsorption of halide species to the hydroxylated surface will be investigated. TensorFlow is an open source platform for machine learning developed by Google. Using a high level application program interface (API) such as Keras allows for building and training ML models easily in a number of different environments and languages. For this project, a neural network was developed within Anaconda in Python. Future Work: Further development of reference data set; Refining neural network and learning algorithm; Fingerprinting atomic environment to enable mapping of atomic force components; Choosing appropriate training set from reference data; Learning from training set and enabling non-linear mapping of training set fingerprints and the atomic forces; Estimation of uncertainty to identify ranges of outside applicability; Testing and analysis of molecular dynamic simulations.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Alloying vanadium in Mn Bi 2 Te 4 for robust ferromagnetic coupling and quantum anomalous Hall effect

The intrinsic antiferromagnetic (AFM) interlayer coupling in the two-dimensional magnetic topological insulator MnBi 2 Te 4 places a restriction on realizing a stable quantum anomalous Hall effect (QAHE) [Y. Deng et al., Science 367, 895 (2020)]. Through density functional theory calculations, we demonstrate the possibility of tuning the AFM coupling to the ferromagnetic coupling in Mn Bi 2 Te 4 films by alloying about 50% V with Mn. As a result, the QAHE can be achieved without alternation with the even or odd septuple layers. This provides a practical strategy to get a robust QAHE in ultrathin Mn Bi 2 Te 4 films, rendering them attractive for technological innovations.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS2002

A New Direction for the NASA Materials Science Research Using the International Space Station

In 2001 NASA created a fifth Strategic Enterprise, the Office of Biological and Physical Research (OBPR), to bring together physics, chemistry, biology, and engineering to foster interdisciplinary research. The Materials Science Program is one of five Microgravity Research disciplines within this new Enterprise's Division of Physical Sciences Research. The Materials Science Program will participate within this new enterprise structure in order to facilitate effective use of ISS facilities, target scientific and technology questions and transfer results for Earth benefits. The Materials Science research will use a low gravity environment for flight and ground-based research in crystallization, fundamental processing, properties characterization, and biomaterials in order to obtain fundamental understanding of various phenomena effects and relationships to the structures, processing, and properties of materials. Completion of the International Space Station's (ISS) first major assembly, during the past year, provides new opportunities for on-orbit research and scientific utilization. The Enterprise has recently completed an assessment of the science prioritization from which the future materials science ISS type payloads will be implemented. Science accommodations will support a variety of Materials Science payload hardware both in the US and international partner modules with emphasis on early use of Express Rack and Glovebox facilities. This paper addresses the current scope of the flight and ground investigator program. These investigators will use the various capabilities of the ISS lab facilities to achieve their research objectives. The type of research and classification of materials being studied will be addressed. This includes the recent emphasis being placed on radiation shielding, nanomaterials, propulsion materials, and biomaterials type research. The Materials Science Program will pursue a new, interdisciplinary approach, which contributes, to Human Space Flight Exploration research. The Materials Science Research Facility (MSRF) and other related American and International experiment modules will serve as the foundation for the flight research environment. A summary will explain the concept for materials science research processing capabilities aboard the ISS along with the various ground facilities necessary to support the program.

Schlagheck, Ronald A.↗
DOE OSTI2024

Uniaxial stress effect on the electronic structure of quantum materials

Uniaxial stress has proven to be a powerful experimental tuning parameter for effectively controlling lattice, charge, orbital, and spin degrees of freedom in quantum materials. In addition, its ability to manipulate the symmetry of materials has garnered significant attention. Recent technical progress to combine uniaxial stress cells with quantum oscillation and angle-resolved photoemission techniques allowed to study the electronic structure as function of uniaxial stress. This review provides an overview on experimental advancements in methods and examines studies on diverse quantum materials, encompassing the semimetal WTe2, the unconventional superconductor Sr2RuO4, Fe-based superconductors, and topological materials.

FOS: Physical sciences↗
DOE OSTI2026

First-Principles Evaluation of Proton Hopping in Tetrahedral Oxide Motifs

Proton-conducting oxides (PCOs) are important materials used as ionic conductors for energy conversion technologies. Existing research efforts on PCO optimization and discovery generally focus on complex perovskite-based oxides that require doping and alloying to engineer oxygen deficiency and high proton conductivity. However, the variety of chemical compositions and coordination environments in oxides poses challenges for efficient materials design. In this computational study, we construct a database of simplified motifs to elucidate the relationship between fundamental materials chemistry and proton kinetics. Specifically, we focus on the zincblende crystal structure as a proxy for tetrahedral metal–oxide (M–O) coordination environments. We systematically quantified the effects of cation type, oxidation states, and M–O bond lengths on the proton hopping barrier, and found that strong M–O bonds and metal cations with large and variable oxidation states (e.g., Mo 6+ , V 5+ ) lead to smaller proton hopping barriers. By mapping the candidate cations and their preferred bond geometries onto materials databases such as the Inorganic Crystal Structure Database (ICSD) and Materials Project, we identified real materials containing the corresponding metal–oxide units. In general, we observed good agreement between the calculated proton hopping barriers obtained in real crystal structures and those predicted by our motif database. We also discuss the limitations of our model and possible future extensions to improve its predictive capabilities. Overall, our model provides a first step for the rational design and quick screening of energy-efficient PCOs.

organic↗
DOE OSTI2023

Controlling product selectivity in hybrid gas/liquid reactors using gas conditions, voltage, and temperature

For the conversion of CO 2 into fuels and chemical feedstocks, hybrid gas/liquid-fed electrochemical flow reactors provide advantages in selectivity and production rates over traditional liquid phase reactors. However, fundamental questions remain about how to optimize conditions to produce desired products. Here, using an alkaline electrolyte to suppress hydrogen formation and a gas diffusion electrode catalyst composed of copper nanoparticles on carbon nanospikes, we investigate how hydrocarbon product selectivity in the CO 2 reduction reaction in hybrid reactors depends on three experimentally controllable parameters: (1) supply of dry or humidified CO 2 gas, (2) applied potential, and (3) electrolyte temperature. Changing from dry to humidified CO 2 dramatically alters product selectivity from C 2 products ethanol and acetic acid to ethylene and C 1 products formic acid and methane. Water vapor evidently influences product selectivity of reactions that occur on the gas-facing side of the catalyst by adding a source of protons that alters reaction pathways and intermediates.

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

Quantum phase transitions in long-range interacting hyperuniform spin chains in a transverse field

Hyperuniform states of matter are characterized by anomalous suppression of long-wavelength density fluctuations. While most of the interesting cases of disordered hyperuniformity are provided by complex many-body systems such as liquids or amorphous solids, classical spin chains with certain long-range interactions have been shown to demonstrate the same phenomenon. Such spin-chain systems are ideal models for exploring the effects of quantum mechanics on hyperuniformity. It is well-known that the transverse field Ising model shows a quantum phase transition (QPT) at zero temperature. Under the quantum effects of a transverse magnetic field, classical hyperuniform spin chains are expected to lose their hyperuniformity. High-precision simulations of these cases are complicated because of the presence of highly nontrivial long-range interactions. We perform an extensive analysis of these systems using density matrix renormalization group simulations to study the possibilities of phase transitions and the mechanism by which they lose hyperuniformity. Even for a spin chain of length 30, we see discontinuous changes in properties like the “τ order metric” of the ground state, the measure of hyperuniformity, and the second cumulant of the total magnetization along the x-direction, all suggestive of first-order QPTs. An interesting feature of the phase transitions in these disordered hyperuniform spin chains is that, depending on the parameter values, the presence of a transverse magnetic field may lead remarkably to an increase in the order of the ground state as measured by the “τ order metric,” even if hyperuniformity is lost. Therefore, it would be possible to design materials to target specific novel quantum behaviors in the presence of a transverse magnetic field. Our numerical investigations suggest that these spin chains can show no more than two QPTs. We further analyze the long-range interacting spin chains via the Jordan-Wigner mapping onto a system of spinless fermions, showing that under the pairwise-interaction approximation and a mean-field treatment, there can be at most two quantum phase transitions. Here, based on these numerical and theoretical explorations, we conjecture that for spin chains with long-range pair interactions that have convergent cosine transforms, there can be a maximum of two quantum phase transitions at zero temperature.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Anisotropic quantum Hall states in the presence of interactions with fourfold rotational symmetry

We study the effects of anisotropic interactions in the quantum Hall effect in the presence of a fourfold discrete rotational (C 4 ) symmetry. Employing the density matrix renormalization group technique on an infinite cylinder geometry (iDMRG), we calculate the anisotropy response of the Laughlin state at ν = 1/3 and the composite-Fermi liquid (CFL) state at ν = 1/2. We find that the anisotropy transferred from the interaction potential to the ν = 1/3 state is stronger when compared with the complementary case of an anisotropic band. Further, the strength of anisotropy reduces as the interaction is made shorter ranged. Quite surprisingly, at ν = 1/2, the deformation in the CF Fermi surface changes sign as the interaction range is reduced. Our results imply that the short-distance and long-distance parts of the interaction potential have opposite effects on the CFL state in the presence of C 4 -symmetric anisotropy.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Dynamics of quantum Hall interfaces

A quantum Hall (QH) interface is different from an ordinary QH edge, as the latter has its location determined by the confining potential, while the former can be unpinned and behave like a free string. In this paper, we demonstrate this difference by studying three different interfaces formed by (i) the Laughlin state and the vacuum, (ii) the Pfaffian state and the vacuum, and (iii) the Pfaffian and the anti-Pfaffian states. We find that stringlike interfaces propagating freely in the QH system lead to very different dynamical properties from edges. This qualitative difference gives rise to fascinating physics and suggests a different direction for future research on QH physics. We also discuss briefly possible analogies between QH interfaces and concepts in string theory.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Antiferromagnetic character of the quantum phase transition in the Hubbard model on the honeycomb lattice

In this work we provide a unified, comprehensive treatment of all operators that contribute to the antiferromagnetic, ferromagnetic, and charge-density-wave structure factors and order parameters of the hexagonal Hubbard Model. We use the Hybrid Monte Carlo algorithm to perform a systematic, carefully controlled analysis in the temporal Trotter error and of the thermodynamic limit. We expect our findings to improve the consistency of Monte Carlo determinations of critical exponents. We perform a data collapse analysis and determine the critical exponent β = 0.898 (37) for the semimetal-Mott insulator transition in the hexagonal Hubbard Model. Our methods are applicable to a wide range of lattice theories of strongly correlated electrons.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

How correlations change the magnetic structure factor of the kagome Hubbard model

The kagome Hubbard model (KHM) is a paradigmatic example of a frustrated two-dimensional model. While its strongly correlated regime, described by a Heisenberg model, is of topical interest due to its enigmatic prospective spin-liquid ground state, the weakly and moderately correlated regimes remain largely unexplored. Motivated by the rapidly growing number of metallic kagome materials (e.g., Mn 3 Sn, Fe 3 Sn 2 , FeSn, Co 3 Sn 2 S 2 , Gd 3 Ru 4 Al 12 , and AV 3 Sb 5 with A = K, Rb, Cs), here we study the respective regimes of the KHM by means of three complementary numerical methods: the dynamical mean-field theory, the dynamical vertex approximation, and determinant quantum Monte Carlo. In contrast to the archetypal square lattice, we find no tendencies toward magnetic ordering, as magnetic correlations remain short-range. Nevertheless, the magnetic correlations undergo a remarkable crossover as the system approaches the metal-to-insulator transition. The Mott transition itself does not affect the magnetic correlations. Our equal-time and dynamical structure factors can be used as a reference for inelastic neutron scattering experiments on the growing family of metallic kagome materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Localization crossover and subdiffusive transport in a classical facilitated network model of a disordered interacting quantum spin chain

Here, we consider the random-field Heisenberg model, a paradigmatic model for many-body localization (MBL) and add a Markovian dephasing bath coupled to the Anderson orbitals of the model's noninteracting limit. We map this system to a classical facilitated hopping model that is computationally tractable for large system sizes and investigate its dynamics. The classical model exhibits a robust crossover between an ergodic (thermal) phase and a frozen (localized) phase. The frozen phase is destabilized by thermal subregions (bubbles), which thermalize surrounding sites by providing a fluctuating interaction energy and so enable off-resonance particle transport. Investigating steady-state transport, we observe that the interplay between thermal and frozen bubbles leads to a clear transition between diffusive and subdiffusive regimes. This phenomenology both describes the MBL system coupled to a bath and provides a classical analog for the MBL transition in the corresponding quantum model, in that the classical model displays long local memory times. It also highlights the importance of the details of the bath coupling in studies of MBL systems coupled to thermal environments.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗