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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 505 records · Page 28
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Accelerated thermal property mapping of TRISO advanced nuclear fuel

TRistructural ISOtropic (TRISO) fuel is a leading-edge nuclear fuel form representing a departure from the more traditional nuclear fuel forms utilized in the reactor fleet of today. Rather than a monolithic fuel pellet of uranium dioxide, integral fuel forms containing TRISO fuel are composed of thousands of microencapsulated uranium-bearing fuel kernels and individually coated with multiple layers of pyrolytic carbon and silicon carbide. These multilayered ceramic coatings serve as an environmental barrier to ensure radioactive and chemically reactive fission products are contained within the reactor fuel elements, but also participate in the transfer of heat generated in the nuclear fuel to the coolant – the primary purpose of a nuclear reactor. Since traditional thermal property measurement techniques, such as laser flash analysis, would be unable to resolve the thermal properties of the individual TRISO coating layers, a simplified frequency-domain thermoreflectance technique has been developed to rapidly map the thermal properties of TRISO particles. Using this technique, the thermal properties of TRISO particles have been mapped from room temperature up to 1000 °C to examine the spatial variation and temperature-dependency of the thermal properties within each layer. Additionally, spatial-domain thermoreflectance was used to examine the anisotropy of the thermal properties for each layer at different locations within a single TRISO particle, and across multiple TRISO particles to assess the intra- and inter-particle uniformity of thermal properties, respectively. To elucidate the underlying causes for the measured variations in thermal properties, scanning electron microscopy and Raman spectroscopy were used to examine variations in microstructure and chemical bonding within the different coating layers. Results from this work are then compared with previous examinations of TRISO fuel particles and microstructurally driven mechanisms for the variations in the measured thermal properties of the different carbonaceous layers are discussed.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2025

Driven Majorana modes: A route to synthetic $p_x +ip_y$ superconductivity

We propose a protocol to realize synthetic $p_x +ip_y$ superconductors in one-dimensional topological systems that host Majorana fermions. By periodically driving a localized Majorana mode across the system, our protocol realizes a topological pumping of Majorana fermions, analogous to the adiabatic Thouless pumping of electrical charges. Importantly, similar to the realization of a Chern insulator through Thouless pumping, we show that pumping of Majorana zero modes could lead to a $p_x +ip_y$ superconductor in the two dimensions of space and synthetic time. The Floquet theory is employed to map the driven one-dimensional system to a two-dimensional synthetic system by considering frequency as a new dimension. We demonstrate such Floquet $p_x +ip_y$ superconductors using the Kitaev $p$-wave superconductor chain, a prototypical 1D topological system, as well as its more realistic realization in the 1D Kondo lattice model as examples. We further show the appearance of Majorana $π$ mode at the Floquet zone boundary in an intermediate drive frequency region. Our work suggests a driven magnetic spiral coupled to a superconductor as a promising platform for the realization of novel topological superconductors.

36 MATERIALS SCIENCE↗
DOE OSTI2025

The role of excess vacancies in stabilizing solute clusters in low-alloy steels

The formation of solute clusters in irradiated low-alloy steels, such as reactor pressure vessel steels, is a critical cause of radiation hardening and embrittlement. However, the chemical interactions among solute elements and excess vacancies remain to be fully understood. This study employs density functional theory, cluster expansion, and lattice-based Monte Carlo simulations to examine the stability and morphology of nano-size coherent solute clusters with excess vacancies. The findings reveal that excess vacancies are crucial in stabilizing and promoting the growth of Mn-Ni-Si-vacancy clusters. A minimum of seven vacancies is required for stable nucleation and growth of these clusters. These Mn-Ni-Si clusters act as defect sinks, effectively trapping and absorbing mobile vacancies generated under irradiation. Furthermore, phosphorus (P) preferentially dissolves in Mn-Ni-Si clusters due to chemical coupling with vacancies. In conclusion, this study offers new insights into solute-vacancy interactions, enhancing our understanding of solute-defect cluster formation and embrittlement in low-alloy steels.

36 - MATERIALS SCIENCE↗
DOE OSTI2021

Doping Bottleneck in Hematite: Multipole Clustering by Small Polarons

We report highly effective doping in transition metal oxides is critical to fundamentally overcome low carrier conductivity due to small polaron formation and reach their ideal efficiency for energy conversion applications. However, the optimal doping concentration in polaronic oxides such as hematite has been extremely low, for example, less than a percent, which hinders the benefits of doping for practical applications. In this work, we investigate the underlying mechanism of low optimal doping concentration with group IV (Ti, Zr, and Hf) and XIV (Si, Ge, Sn, and Pb) dopants from first-principles calculations. We find that novel dopant-polaron clustering occurs even at very low dopant concentrations and resembles electric multipoles. These multipoles can be very stable at room temperature and are difficult to fully ionize compared to separate dopants, and thus they are detrimental to carrier concentration improvement. This allows us to uncover mysteries of the doping bottleneck in hematite and provide guidance for optimizing doping and carrier conductivity in polaronic oxides toward highly efficient energy conversion applications.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Ab Initio Dynamics of Graphene and Graphyne Electrodes in Vacuum and in the Presence of Electrolytes

Graphene and graphyne electrodes are both relevant for electrochemical energy storage applications due to their unique physical, chemical, and electronic properties. Graphyne has been considered even more attractive than graphene due to its larger specific surface area, greater electronic mobility, and intrinsic band gap. The analyses presented in this work reveal relevant features of graphyne in an interaction with an electrolyte that can be useful for practical applications. Although there is already a considerable volume of work on graphyne, the analysis of its properties taking into account the dynamics of its network and the interaction with the condensed medium has not yet been presented. Here, ab initio molecular dynamics simulations were performed to study the energetic, structural, spectroscopic, and electronic properties of graphene and graphyne electrodes in vacuum and in the presence of an electrolyte (EMIM-BF 4 ). A detailed analysis of the electrode–electrolyte interaction is reported for both systems. Structural features are presented in terms of both radial and spatial distribution functions and angular orientation distributions. Power spectral analyses and molecular orbital maps provided important insights into the intermolecular interactions in graphene and graphyne systems, describing the main differences as well as revealing similarities between them.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Elucidating the Initial Steps in α-Uranium Hydriding Using First-Principles Calculations

Hydrogen embrittlement of uranium, which arises due to the formation of a structurally weak pyrophoric hydride, poses a major safety risk in material applications. Previous experiments have shown that hydriding begins on the top or near the surface (i.e., subsurface) of α-uranium. However, the fundamental molecular-level mechanism of this process remains unknown. Here, in this work, starting from pristine α-U bulk and surfaces, we present a systematic investigation of possible mechanisms for the formation of metal hydride. Specifically, we address this problem by examining the individual steps of hydrogen embrittlement, including surface adsorption, subsurface absorption, and the interlayer diffusion of atomic hydrogen. Furthermore, by examining these processes across different facets, we highlight the importance of both (1) hydrogen monolayer coverage and (2) applied tensile strain on hydriding kinetics. Taken together, by studying previously overlooked phenomena, this study provides foundational insights into the initial steps of this overall complex process. We anticipate that this work will guide near-term future development of multiscale kinetic models for uranium hydriding and subsequently identify potential strategies to mitigate this undesired process.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Isolating Chemical Reaction Mechanism as a Variable with Reactive Coarse-Grained Molecular Dynamics: Step-Growth versus Chain-Growth Polymerization

Here we present a general approach to isolate chemical reaction mechanism as an independently controllable variable across chemically distinct systems. Modern approaches to reduce the computational expense of molecular dynamics simulations often group multiple atoms into a single “coarse-grained” interaction site, which leads to a loss of chemical resolution. In this work we convert this shortcoming into a feature and use identical coarse-grained models to represent molecules that share nonreactive characteristics but react by different mechanisms. As a proof of concept, we use this approach to simulate and investigate distinct, yet similar, trifunctional isocyanurate resin formulations that polymerize by either chain- or step-growth. Because the underlying molecular mechanics of these models are identical, all emergent differences are a function of the reaction mechanism only. We find that the microscopic morphologies resemble related all-atom simulations and that simulated mechanical testing reasonably agrees with experiment.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Molecular Dynamics Study of the Effect of Grafting Density on Ion Diffusivity in a MARTINI Coarse-Grained Strong Polyelectrolyte Brush

Because surface-grafted polyelectrolyte brushes (PEBs) are responsive to external stimuli, such as electric fields and ionic strength, PEBs are attractive for applications ranging from drug delivery to separation technologies. Essential to PEB utilization is understanding how critical parameters like grafting density (σ) impact the PEB structure and the dynamics of the PEB and counterions. To study the effect of σ on PEB and the counterion structure and dynamics, we fine-tune a coarse-grained model that retains the chemical specificity of a strong polyelectrolyte, poly[(2-(methacryloyloxy)ethyl) trimethylammonium chloride] (PMETAC), using the MARTINI force field. Using “salt-free” conditions where the counterion concentration balances the charge on the brush, we build coarse-grained (CG) molecular dynamics simulations for MARTINI PMETAC brushes (N = 150 monomers; M W = 31.2 kg/mol) at experimentally relevant values of σ = 0.05, 0.10, 0.20, and 0.40 chains/nm 2 . Using 5 μs simulations, we investigate the effects of grafting density on the PEB structure, ion dissociation dynamics, polymer mobility, and counterion diffusivity. Results show that competition between electrostatic interactions, steric hindrance, and polymer mobility controls counterion diffusivity. Finally, the interplay of these factors leads to diffusivity that depends non-monotonically on σ, with counterion diffusivity peaking at an intermediate σ = 0.10 chains/nm 2 .

36 MATERIALS SCIENCE↗
DOE OSTI2020

Polar Nanodomains in a Ferroelectric Superconductor

The mechanisms by which itinerant carriers compete with polar crystal distortions is a key unresolved issue for polar superconductors, which offer new routes to unconventional Cooper pairing. Strained, doped SrTiO 3 films undergo successive ferroelectric and superconducting transitions, making them ideal candidates to elucidate the nature of this competition. Here, we reveal these interactions using scanning transmission electron microscopy studies of the evolution of polar nanodomains as a function of doping. These nanodomains are a precursor to the ferroelectric phase and a measure of long-range Coulomb interactions. With increasing doping, the magnitude of the polar displacements, the nanodomain size, and the Curie temperature are systematically suppressed. In addition, we show that disorder caused by the dopant atoms themselves presents a second contribution to the destabilization of the ferroelectric state. Furthermore, the results provide evidence for two distinct mechanisms that suppress the polar transition with doping in a ferroelectric superconductor.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Emergent Ferromagnetism in CaRuO 3 /CaMnO 3 (111)-Oriented Superlattices

The boundary between CaRuO 3 and CaMnO 3 is an ideal test bed for emergent magnetic ground states stabilized through interfacial electron interactions. In this system, nominally antiferromagnetic and paramagnetic materials combine to yield interfacial ferromagnetism in CaMnO 3 due to electron leakage across the interface. In this work, we show that the crystal symmetry at the surface is a critical factor determining the nature of the interfacial interactions. Specifically, by growing CaRuO 3 /CaMnO 3 heterostructures along the (111) instead of the (001) crystallographic axis, we achieve a 3-fold enhancement of the magnetization and involve the CaRuO 3 layers in the ferromagnetism, which now spans both constituent materials. Importantly, the stabilization of a net magnetic moment in CaRuO 3 through strain effects has been long-sought but never consistently achieved, and our observations demonstrate the importance of interface engineering in the development of new functional heterostructures.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Ultrafast and Highly Mobile Photocarriers in Monolayer WSe 2 Doped by α-RuCl 3

We report an experimental investigation of photocarrier dynamics in a heterostructure formed by a WSe 2 monolayer stacked on a multilayer α-RuCl 3 flake. The samples were fabricated using mechanical exfoliation and dry transfer techniques. Photoluminescence measurements showed that the excitonic photoluminescence of WSe 2 is quenched by more than 3 orders of magnitude upon contact with α-RuCl 3 . Transient absorption measurements revealed an ultrashort photocarrier lifetime of 0.5 ps in the heterostructure. Spatially resolved transient absorption microscopy measurements were employed to probe the transport properties of these photocarriers, resulting in a room-temperature diffusion coefficient of 370 cm 2 s –1 , which is higher than the exciton diffusion coefficients of most previously studied 2D semiconductors. Furthermore, these results suggest that α-RuCl 3 -doped WSe 2 could be utilized in high-speed optoelectronic devices.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Spin Transport in Ferromagnet-InSb Nanowire Quantum Devices

Signatures of Majorana zero modes (MZMs), which are the building blocks for fault-tolerant topological quantum computing, have been observed in semiconductor nanowires (NW) with strong spin-orbital-interaction (SOI), such as InSb and InAs NWs with proximity-induced superconductivity. Realizing topological superconductivity and MZMs in this most widely-studied platform also requires eliminating spin degeneracy, which is realized by applying a magnetic field to induce a helical gap. Yet, the applied field can adversely impact the induced superconducting state in the NWs and also places geometric restrictions on the device, which can affect scaling of future MZM-based quantum registers. These challenges could be circumvented by integrating magnetic elements with the NWs. With this motivation, in this work we report the first experimental investigation of spin transport across InSb NWs, which are enabled by devices with ferromagnetic (FM) contacts. We determine signatures of spin polarization and spin-dependent transport in the quasi-one-dimensional ballistic regime. Moreover, we show that electrostatic gating tunes the observed magnetic signal and also reveals a transport regime where the device acts as a spin filter. These results open an avenue towards developing MZM devices in which spin degeneracy is lifted locally, without the need of an applied magnetic field. They further provide a path for realizing spin-based devices that leverage spin-orbital states in quantum wires.

1D ballistic spin transport↗
DOE OSTI2026

Oxygen Vacancy Evolution at Li x V 2 O 5 /LiPON Solid State Electrochemical Interfaces Using Depth Resolved Cathodoluminescence Spectroscopy

The formation of oxygen vacancies at buried LiPON/ Li x V 2 O 5 interfaces has been observed on a near-nanometer scale and nondestructively using depth-resolved cathodoluminescence spectroscopy (DRCLS) and interfacial markers. Before electrochemical cycling, as-deposited LiPON/Li x V 2 O 5 exhibits a 1.6 eV defect optical emission, which density functional theory calculations identify as originating from oxygen vacancies. This defect appears first within a few nanometers of the buried LiPON/Li x V 2 O 5 interface without cycling, indicating that spontaneous O diffusion from the Li x V 2 O 5 lattice into LiPON may have caused these interface-localized oxygen vacancy defects. DRCLS measured the intensity and spatial distribution of this oxygen vacancy signal as a function of electrochemical cycling in a LiPON/Li x V 2 O 5 half-cell, showing oxygen vacancy signal increasing and moving deeper into the electrode with increased cycle number. Significant electrochemical irreversibility was also observed, with poor Coulombic efficiency and a 15% drop in capacity over 50 cycles. Theoretical simulations predict that the presence of oxygen vacancies increases the energy barrier for lithium diffusion significantly, indicating that this aggregation of oxygen vacancies could be another battery degradation mechanism accompanying lithiation induced phase changes.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Charged Defects in UO 2 Bulk and Surface: A First-Principles Study

Uranium dioxide (UO 2 ) is the primary fuel used in nuclear reactors. Under the extreme heat and radiation inside a reactor, this material inevitably develops defects in its crystal structure. To investigate the nature and behavior of these defects, DFT+U calculations were employed to investigate charged point defects in both bulk UO 2 and its most stable surface, the (111) plane. The formation of defects and their impact on the electronic structure were systematically examined. The results reveal that these defects introduce localized electronic states, alter magnetic behavior, and modify the structural properties. In general, such defects act as deep traps capable of capturing and retaining charge carriers. The stability of these defects depends strongly on the chemical environment and the position of the Fermi level. Surface defect calculations reveal that oxygen vacancies form more readily at the surface than in the bulk over a wide range of electron chemical potential, with subsurface oxygen vacancies being more stable than those in the top layer. Overall, the findings demonstrate how charged defects influence magnetism, transport, and stability in UO 2 , providing insights that may guide improvements in the safety and efficiency of nuclear fuel.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Enhancing the Electrocatalysis of LiNi 0.5 Co 0.2 Mn 0.3 O 2 by Introducing Lithium Deficiency for Oxygen Evolution Reaction

LiNi 0.5 Co 0.2 Mn 0.3 O 2 (NCM523), as a cathode material for rechargeable lithium-ion batteries, has attracted considerable attention and been successfully commercialized for decades. NCM is also a promising electrocatalyst for the oxygen evolution reaction (OER), and the catalytic activity is highly correlated to its structure. In this paper, we successfully obtain NCM523 with three different structures: spinel NCM synthesized at low temperature (LT-NCM), disordered NCM (DO-NCM) with lithium deficiency obtained at high temperature, and layered hexagonal NCM at high temperature (HT-NCM). By introducing lithium deficiency to tune the valence state of transition metals in NCM from Ni 2+ to Ni 3+ , DO-NCM exhibits the best catalytic activity with the lowest onset potential (~1.48 V) and Tafel slope (~85.6 mV dec -1 ), whereas HT-NCM exhibits the worst catalytic activity with the highest onset potential (~1.63 V) and Tafel slope (~241.8 mV dec -1 ).

36 MATERIALS SCIENCE↗
DOE OSTI2022

The Magnetic Genome of Two-Dimensional van der Waals Materials

Magnetism in two-dimensional (2D) van der Waals (vdW) materials has recently emerged as one of the most promising areas in condensed matter research, with many exciting emerging properties and significant potential for applications ranging from topological magnonics to low-power spintronics, quantum computing, and optical communications. In the brief time after their discovery, 2D magnets have blossomed into a rich area for investigation, where fundamental concepts in magnetism are challenged by the behavior of spins that can develop at the single layer limit. However, much effort is still needed in multiple fronts before 2D magnets can be routinely used for practical implementations. In this comprehensive review, prominent authors with expertise in complementary fields of 2D magnetism (i.e., synthesis, device engineering, magneto-optics, imaging, transport, mechanics, spin excitations, and theory and simulations) have joined together to provide a genome of current knowledge and a guideline for future developments in 2D magnetic materials research.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Twisted Nonlinear Optics in Monolayer van der Waals Crystals

In addition to a plethora of emergent phenomena, the spatial topology of optical vortices enables an array of applications in optical communications and quantum information science. Multibeam nonlinear optical processes, augmented by optical vortices, are essential in this context, providing robust access to an infinitely large set of quantum states associated with the orbital angular momentum of light. Here, we push the boundaries of vortex nonlinear optics to the ultimate limits of material dimensionality. By exploiting multipulse difference frequency, sum frequency, and four-wave mixing in monolayer quantum materials, we demonstrate their ability to independently control the orbital angular momentum and radial distribution of vortex light-fields in addition to their wavelength. Due to the atomically thin nature of the host crystal, this control spans a broad spectral bandwidth in a highly integrable platform that is unconstrained by the traditional limits of bulk nonlinear optical materials. Our work heralds an innovative path for ultracompact and scalable hybrid nanophotonic technologies empowered by twisted nonlinear light–matter interactions in van der Waals nanomaterials.

36 MATERIALS SCIENCE↗