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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 433 records · Page 24
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Thermoelectric power generation in the core of a nuclear reactor

Thermoelectric energy converters offer a promising solution to generate electrical power using heat in the nuclear reactor core. Despite significant improvements in thermoelectric efficiency of nanostructured materials, the performance of these advanced materials has yet to be demonstrated in the harsh radiation environment of a reactor core. Herein, we demonstrate a thermoelectric generator (TEG) made from nanostructured bulk half-Heusler (HH) materials generating stable electrical power density > 1140 W/m 2 after 30 days in the MIT Nuclear Research Reactor under an unprecedented fast-neutron (>1 MeV) fluence of 1.5 × 10 20 n/cm 2 . Despite an initial degradation due to irradiation damage when operating under relatively low temperatures, our TEG showed a 20-fold increase in power output when operating under high temperature due to in-situ annealing and resulting thermoelectric property recovery. First-principles modeling indicates that a chemically disordered metallic phase was formed under irradiation at lower temperatures, resulting in a drastic degradation in thermoelectric properties, while at sufficiently high temperatures the system returned to the initial chemically ordered HH phase and the thermoelectric properties recovered. Transmission electron microscopy and electron diffraction demonstrated that the chemically disordered phase was formed upon ion irradiation, confirming the prediction from first-principles simulations. Furthermore, the results suggest that with proper control over the TEG operating temperatures, the nanostructured bulk TEGs could produce stable electrical power and operate indefinitely in the core of a nuclear reactor.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2021

CRISPR/Cas correction of muscular dystrophies

Muscular dystrophies are a heterogeneous group of monogenic neuromuscular disorders which lead to progressive muscle loss and degeneration of the musculoskeletal system. The genetic causes of muscular dystrophies are well characterized, but no effective treatments have been developed so far. The discovery and application of the CRISPR/Cas system for genome editing offers a new path for disease treatment with the potential to permanently correct genetic mutations. The post-mitotic and multinucleated features of skeletal muscle provide an ideal target for CRISPR/Cas therapeutic genome editing because correction of a subpopulation of nuclei can provide benefit to the whole myofiber. In this review, we provide an overview of the CRISPR/Cas system and its derivatives in genome editing, proposing potential CRISPR/Cas-based therapies to correct diverse muscular dystrophies, and we discuss challenges for translating CRISPR/Cas genome editing to a viable therapy for permanent correction of muscular dystrophies.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2024

Active learning of ternary alloy structures and energies

Abstract Machine learning models with uncertainty quantification have recently emerged as attractive tools to accelerate the navigation of catalyst design spaces in a data-efficient manner. Here, we combine active learning with a dropout graph convolutional network (dGCN) as a surrogate model to explore the complex materials space of high-entropy alloys (HEAs). We train the dGCN on the formation energies of disordered binary alloy structures in the Pd-Pt-Sn ternary alloy system and improve predictions on ternary structures by performing reduced optimization of the formation free energy, the target property that determines HEA stability, over ensembles of ternary structures constructed based on two coordinate systems: (a) a physics-informed ternary composition space, and (b) data-driven coordinates discovered by the Diffusion Maps manifold learning scheme. Both reduced optimization techniques improve predictions of the formation free energy in the ternary alloy space with a significantly reduced number of DFT calculations compared to a high-fidelity model. The physics-based scheme converges to the target property in a manner akin to a depth-first strategy, whereas the data-driven scheme appears more akin to a breadth-first approach. Both sampling schemes, coupled with our acquisition function, successfully exploit a database of DFT-calculated binary alloy structures and energies, augmented with a relatively small number of ternary alloy calculations, to identify stable ternary HEA compositions and structures. This generalized framework can be extended to incorporate more complex bulk and surface structural motifs, and the results demonstrate that significant dimensionality reduction is possible in thermodynamic sampling problems when suitable active learning schemes are employed.

Chemistry↗
DOE OSTI2022

Many-body effects in the X-ray absorption spectra of liquid water

Significance In X-ray absorption spectroscopy, an electron–hole excitation probes the local atomic environment. The interpretation of the spectra requires challenging theoretical calculations, particularly in a system like liquid water, where quantum many-body effects and molecular disorder play an important role. Recent advances in theory and simulation make possible new calculations that are in good agreement with experiment, without recourse to commonly adopted approximations. Based on these calculations, the three features observed in the experimental spectra are unambiguously attributed to excitonic effects with different characteristic correlation lengths, which are distinctively affected by perturbations of the underlying H-bond structure induced by temperature changes and/or by isotopic substitution. The emerging picture of the water structure is fully consistent with the conventional tetrahedral model.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Weak phonon coupling to nematic quantum critical mode in BaFe 2 ⁢(As 1−𝑥 ⁢P 𝑥 ) 2

Here, in this work, we investigate the softening of the in-plane transverse acoustic phonon driven by electronic nematicity in BaFe 2 ⁢(As 1−𝑥 ⁢P 𝑥 ) 2 using inelastic x-ray scattering, with a focus on the optimally doped sample (𝑥 = 0.31) sample—a system exhibiting signatures of a putative nematic quantum critical point and minimal disorder among iron pnictides. We observe only a modest softening of the phonon frequency and no evidence of critical damping, suggesting that the nematic quantum critical fluctuations couple only weakly to the lattice from our quantum critical model. Given the close proximity of the structural and magnetic transition temperatures in the underdoped sample—which implies that spin-nematic fluctuations couple strongly to the lattice—we conjecture that the quantum critical nematic fluctuations are predominantly orbital in origin.

Wu, S. [University of California, Berkeley, CA (Un↗
DOE OSTI2023

Random magnetic field and the Dirac Fermi surface

In this paper, we study a single two-dimensional Dirac fermion at finite density, subject to a quenched random magnetic field. At low energies and sufficiently weak disorder, the theory maps onto an infinite collection of 1D chiral fermions (associated to each point on the Fermi surface) coupled by a random vector potential. This low-energy theory exhibits an exactly solvable random fixed line, along which we directly compute various disorder-averaged observables without the need for the usual replica, supersymmetry, or Keldysh techniques. We find the longitudinal dc conductivity in the collisionless $\hbar$ω/k B T→∞ limit to be nonuniversal and to vary continuously along the fixed line.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Phonon dynamics in quantum spin liquid and valence bond crystal states in the barlowite family of kagome magnets

The barlowite [Cu 4 ⁢(OD) 6⁢ FBr] family of materials is characterized by antiferromagnetic spin-1/2 kagome layers and are believed to host interesting ground states of quantum magnetism. Substituting the interlayer sites with zinc ions yields Zn-barlowite (Zn 𝑥 ⁢Cu 4−𝑥 ⁢(OD) 6 ⁢FBr, 𝑥 ≈ 0.80) which is a strong candidate to have a quantum spin liquid (QSL) state. Experimentally distinguishing between valence bond crystal (VBC) and QSL states in the absence of magnetic ordering can prove challenging as both states exhibit similar average spin-spin correlations. Using high-resolution inelastic x-ray scattering with 1.4 meV energy resolution, we probe acoustic phonons in these structurally similar materials at various temperatures. Our measurements uncover robust differences possibly driven by different spin-phonon physics in VBC and QSL states, particularly at the 𝑀-point Brillouin zone boundary. Over a large 𝑇=[15,200]⁢ K temperature range, where neither material undergoes magnetic ordering nor a structural transition, we observe phonon softening in Zn-barlowite in contrast to a hardening of the same phonon in barlowite. Further, these results indicate that acoustic phonons in the barlowite system can be used to study and possibly distinguish between QSL and disordered VBC states in quantum magnets.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Superlubric-pinned transition of a two-dimensional solid dusty plasma under a periodic triangular substrate

Here, the superlubric-pinned transition in the depinning dynamics of a two-dimensional (2D) solid dusty plasma modulated by 2D triangular periodic substrates is investigated using Langevin dynamical simulations. When the lattice structure of the 2D solid dusty plasma perfectly matches the triangular substrate, two distinctive pinned and moving ordered states are observed as the external uniform driving force gradually increases from zero. When there is a mismatch between the lattice structure and the triangular substrate, however, on shallow substrates, it is discovered that all of the particles can slide freely on the substrate even when the applied driving force is tiny. This is a typical example of superlubricity, which is caused by the competition between the substrate-particle and particle-particle interactions. If the substrate depth increases further, as the driving force increases from zero, there are three dynamical states consisting of the pinned state, the disordered plastic flow state, and the moving ordered state. In an underdense system, where there are fewer particles than potential well minima, it is found that the occurrence of the three different dynamical states is controlled by the depth of the substrate, which is quantitatively characterized using the average mobility.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Prediction of defect properties in concentrated solid solutions using a Langmuir-like model

The alleged existence of sluggish diffusion in high-entropy alloys has drawn controversy. In high-entropy alloys and, in general, in all solids, transport properties are controlled by point defect concentration, which must be known before performing atomistic simulations to compute transport coefficients. In this work, we present a general Langmuir-like model for defect concentration in an arbitrarily complex solid solution and apply this model to generate expressions for concentrations of vacancies and small interstitial atoms. We then calculate the vacancy concentration as a function of temperature in the equiatomic CoNiCrFeMn and FeAl alloys with modified embedded-atom-method potentials for various chemical orderings, showing there is no clear correlation between vacancy thermodynamics and chemical ordering in the CoNiCrFeMn alloy, but clear systematic patterns for FeAl. We believe this is due to the high stability of disordered, random, and ordered intermetallic phases, respectively, in the CoNiCrFeMn and FeAl systems. Finally, this work provides future avenues to the prediction of thermal interstitials and vacancies in solid solutions, which is necessary for models of nonequilibrium behavior of solid solutions.

composition↗
DOE OSTI2025

Diffuse scattering from correlated electron systems

The role of inhomegeneity in determining the properties of correlated electron systems is poorly understood because of the dearth of structural probes of disorder at the nanoscale. Advances in both neutron and x-ray scattering instrumentation now allow comprehensive measurements of diffuse scattering in single crystals over large volumes of reciprocal space, enabling structural correlations to be characterized over a range of length scales from 5 to 200 angstroms or more. When combined with new analysis tools, such as three-dimensional difference pair-distribution functions, these advanced capabilities have produced fresh insights into the interplay of structural fluctuations and electronic properties in a broad range of correlated electron materials. This review describes recent investigations that have demonstrated the importance of understanding structural inhomogeneity pertaining to phenomena as diverse as superconductivity, charge density wave modulations, metal-insulator transitions, and multipolar interactions.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Microbiomes Reduce Their Host’s Sensitivity to Interspecific Interactions

Description of the Earth’s microbiota has recently undergone a phenomenal expansion that has challenged basic assumptions in many areas of biology, including hominid evolution, human gastrointestinal and neurodevelopmental disorders, and plant adaptation to climate change. By using the classic model system of freshwater phytoplankton that has been drawn upon for numerous foundational theories in ecology, we show that microbiomes, by facilitating their host population, can also influence between-species interactions among their eukaryotic hosts. Between-species interactions, including competition for resources, has been a central tenet in the field of ecology because of its implications for the diversity and composition of communities and how this in turn shapes ecosystem functioning.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

Systematic modification of functionality in disordered elastic networks through free energy surface tailoring

A combined machine learning–physics–based approach is explored for molecular and materials engineering. Specifically, collective variables, akin to those used in enhanced sampled simulations, are constructed using a machine learning model trained on data gathered from a single system. Through the constructed collective variables, it becomes possible to identify critical molecular interactions in the considered system, the modulation of which enables a systematic tailoring of the system’s free energy landscape. To explore the efficacy of the proposed approach, we use it to engineer allosteric regulation and uniaxial strain fluctuations in a complex disordered elastic network. Its successful application in these two cases provides insights regarding how functionality is governed in systems characterized by extensive connectivity and points to its potential for design of complex molecular systems.

42 ENGINEERING↗
DOE OSTI2021

Superconductivity of incoherent electrons in the Yukawa Sachdev-Ye-Kitaev model

We study a model of N fermions in a quantum dot, coupled to M bosons by a disorder-induced complex Yukawa coupling [Yukawa Sachdev-Ye-Kitaev (SYK) model], in order to explore the interplay between non-Fermi liquid and superconductivity in a strongly coupled, (quantum-)critical environment. We analyze the phase diagram of the model for an arbitrary complex interaction and arbitrary ratio of N/M, with special focus on the two regimes of non-Fermi-liquid behavior: an SYK-like behavior with a power-law frequency dependence of the fermionic self-energy and an impuritylike behavior with frequency independent self-energy. We show that the crossover between the two can be reached by varying either the strength of the fermion-boson coupling or the ratio M/N. We next argue that in both regimes the system is unstable to superconductivity if the strength of time-reversal-symmetry-breaking disorder is below a certain threshold. We show how the corresponding onset temperatures vary between the two regimes. We argue that the superconducting state is highly unconventional with an infinite set of minima of the condensation energy at T = 0, corresponding to topologically different gap functions. We discuss in detail similarities and differences between this model and the model of dispersion-full fermions tuned to a metallic quantum-critical point, with an effective singular dynamical interaction V(Ω) ∝ 1/|Ω| γ (the γ model).

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Influence of disorder on antidot vortex Majorana states in three-dimensional topological insulators

Topological insulator/superconductor two-dimensional heterostructures are promising candidates for realizing topological superconductivity and Majorana modes. In these systems, a vortex pinned by a prefabricated antidot in the superconductor can host Majorana zero-energy modes (MZMs), which are exotic quasiparticles that may enable quantum information processing. However, a major challenge is to design devices that can manipulate the information encoded in these MZMs. One of the key factors is to create small and clean antidots, so the MZMs, localized in the vortex core, have a large gap to other excitations. If the antidot is too large or too disordered, the level spacing for the subgap vortex states may become smaller than temperature. In this paper, we numerically investigate the effects of disorder, chemical potential, and antidot size on the subgap vortex spectrum, using a two-dimensional effective model of the topological insulator surface. Our model allows us to simulate large system sizes with vortices up to 1.8 µ⁢m in diameter (with a 6 nm lattice constant). We also compare our disorder model with the transport data from existing experiments. As a result, we find that the spectral gap can exhibit a nonmonotonic behavior as a function of disorder strength, and that it can be tuned by applying a gate voltage.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

High electron mobility of Al x Ga1− x N evaluated by unfolding the DFT band structure

We calculate the alloy-disorder-limited electron mobility of AlxGa1−xN from first principles. AlxGa1−xN is a technologically important ultra-wide-bandgap alloy with promise in light emitting diodes and high-power transistors. Alloying introduces statistical disorder, which causes electrons to scatter between different crystal-momentum states, leading to a reduction in mobility for intermediate alloy compositions. The corresponding lifetime, which appears as an energy broadening in the band structure, can be evaluated by unfolding the band structure from the supercell basis to the primitive-cell basis. We fit the first-principles band broadening with a model scattering potential and evaluate the low-field electron mobility using the semiclassical Boltzmann transport equation in the relaxation-time approximation. Our calculated mobility is in agreement with experimental values. We also find the lowest alloy-scattering electron mobility (total electron mobility) across the entire composition range to be 186 cm2/V s (136 cm2/V s), which is comparable to the highest electron mobility predicted in the competitor system, β-(AlxGa1−x)2O3. Our results elucidate the intrinsic limits imposed by alloy disorder on electron transport in AlxGa1−xN.

Pant, Nick (ORCID:0000000254506045)↗
DOE OSTI2020

Bismuth Enables the Formation of Disordered Birnessite in Rechargeable Alkaline Batteries

Recent advances in rechargeable Zn/MnO$_2$ alkaline batteries have shown promise for scalable energy storage systems which provide a safe, low-cost alternative with a demonstrated lifetime over thousands of cycles. This cathode technology is based on a 2-electron Mn redox process where a layered birnessite-type phase has been shown to form after the first cycle with excellent reversibility between the discharge product, Mn(OH)$_2$. Herein, we investigate the reversible reaction between birnessite and Mn(OH)$_2$ with and without a Bi$_2$O$_3$ additive using multimodal structural characterization techniques during active battery cycling. Diffraction results provide evidence of Bi$^{3+}$ residing in the interlayer of birnessite which prevents irreversible Mn$_3$O$_4$ formation by limiting Mn$^{3+}$ diffusion within the crystal lattice. Also, upon charge no MnOOH intermediate phases are observed. Instead, X-ray absorption and Raman spectroscopy indicate a disordered, non-crystalline birnessite-type phase consisting of mostly neutral H$_2$O within the interlayer. Birnessite phases will reform without Bi$_2$O$_3$ present, but Mn$_3$O$_4$ formation severely polarizes the potential they are formed at, leading to capacity fade. Also, we discuss the reversible Bi$_2$O$_3$ conversion to Bi$^0$ and its contribution to the observed capacity. We expect the results will provide crucial insight into the development of aqueous, rechargeable battery systems utilizing MnO 2 .

25 ENERGY STORAGE↗
DOE OSTI2022

Tackling Disorder in γ‐Ga 2 O 3

Abstract Ga 2 O 3 and its polymorphs are attracting increasing attention. The rich structural space of polymorphic oxide systems such as Ga 2 O 3 offers potential for electronic structure engineering, which is of particular interest for a range of applications, such as power electronics. γ‐Ga 2 O 3 presents a particular challenge across synthesis, characterization, and theory due to its inherent disorder and resulting complex structure–electronic‐structure relationship. Here, density functional theory is used in combination with a machine‐learning approach to screen nearly one million potential structures, thereby developing a robust atomistic model of the γ‐phase. Theoretical results are compared with surface and bulk sensitive soft and hard X‐ray photoelectron spectroscopy, X‐ray absorption spectroscopy, spectroscopic ellipsometry, and photoluminescence excitation spectroscopy experiments representative of the occupied and unoccupied states of γ‐Ga 2 O 3 . The first onset of strong absorption at room temperature is found at 5.1 eV from spectroscopic ellipsometry, which agrees well with the excitation maximum at 5.17 eV obtained by photoluminescence excitation spectroscopy, where the latter shifts to 5.33 eV at 5 K. This work presents a leap forward in the treatment of complex, disordered oxides and is a crucial step toward exploring how their electronic structure can be understood in terms of local coordination and overall structure.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Nonlinear dynamics, avalanches, and noise for driven Wigner crystals

Here we consider the driven dynamics of Wigner crystals interacting with random disorder. Using numerical simulations, we find a rich variety of transport phenomena as a function of charge density, drive, and pinning strength. For weak pinning, the system forms a defect-free crystal that depins elastically. When the pinning is stronger, a pinned glass phase appears that depins into a filamentary flow state, transitions at higher drives into a disordered flow phase, and finally forms a moving smectic. Within the filamentary flow phase, the conduction curves can show switching dynamics as well as negative differential conductivity in which switching events cause some flow channels to be blocked. The velocity noise in the filamentary flow regime exhibits narrow band characteristics due to the one-dimensional nature of the motion, while the moving smectic has narrow band velocity noise with a washboard frequency. In the disordered flow state, the noise power reaches a peak value and the noise has a 1/$\mathcal{f}$ character. Our transport results are consistent with recent experimental transport studies in systems where Wigner crystal states are believed to be occurring. Below the conduction threshold, we find that avalanches with a power-law size distribution appear when there are sudden local rearrangements of charges from one pinned configuration to another.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗