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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 883 records · Page 49
All sourcesNASA NTRSDOE OSTI
NASA NTRS2002

Magnetic Microspheres for Therapeutical Applications

Hyperthermia is a well known cancer therapy and consists of heating a tumor region to the elevated temperatures in the range of 40-45 C for an extended period of time (2-8 hours). This leads to thermal inactivation of cell regulatory and growth processes with resulting widespread necrosis, carbonization and coagulation. Moreover, heat boosts the tumor response to other treatments such as radiation, chemotherapy or immunotherapy. Of particular importance is careful control of generated heat in the treated region and keeping it localized. Higher heating, to about 56 C can lead to tissue thermo-ablation. With accurate temperature control, hyperthermia has the advantage of having minimal side effects. Several heating techniques are utilized for this purpose, such as whole body hyperthermia, radio-frequency (RF) hyperthermia, ultrasound technique, inductive microwave antenna hyperthermia, inductive needles (thermoseeds), and magnetic fluid hyperthermia (MFH).MFH offers many advantages as targeting capability by applying magnets. However, this technology still suffers significant inefficiencies due to lack of thermal control. This paper will provide a review of the topic and outline the ongoing work in this area. The main emphasis is in devising ways to overcome the technical difficulty in hyperthermia therapy of achieving a uniform therapeutic temperature over the required region of the body and holding it steady. The basic obstacle of the present heating methods are non-uniform thermal properties of the tissue. Our approach is to develop a novel class of magnetic fluids which have inherent thermoregulating properties. We have identified a few magnetic alloys which can serve as a suitable nano-particle material. The objective is to synthesize, characterize and evaluate the efficacy of TRMF for hyperthermia therapy.

Mazuruk, K.↗
DOE OSTI2025

Development of an ERT‐Based Framework for Bentonite Buffers Monitoring From Laboratory Tests: 2. Quantitative Moisture Dynamics Estimation Model

Abstract The long‐term containment of high‐level radioactive waste in geological disposal repositories relies on Engineered Barrier Systems (EBS), with bentonite clay emerging as a candidate material due to its unique properties. Understanding moisture dynamics within bentonite buffers is crucial for EBS performance, as it directly influences the material's swelling capacity, thermal and hydraulic conductivity, mechanical properties, and long‐term evolution under complex thermal‐hydrological‐mechanical (THM) processes. This study develops an advanced Electrical Resistivity Tomography (ERT)‐based framework to quantitatively monitor moisture dynamics under THM conditions. Our framework extends the Waxman‐Smits model to incorporate the coupled effects of temperature, water content, fluid chemistry, and mechanical changes on bentonite's electrical properties. Utilizing HotBENT‐Lab data from our companion paper, which includes electrical conductivity, CT density, and thermocouple measurements, this study offers a novel methodological framework bridging different scales of the model. Our results show that the extended model can estimate water content from ERT data, capturing spatial and temporal variations in moisture distribution within bentonite columns. However, the model tends to overestimate water content compared to CT density‐derived measurements. We address this discrepancy by incorporating a simplified swelling effect model, which improves agreement between ERT and CT density‐based water content estimates. We also discuss model limitations, including simplified treatment of swelling and micropore effects, and propose a conceptual framework for transitioning from laboratory to field applications, addressing challenges such as parameter scalability, field validation methods, and integration of diverse data sources. This ERT‐based framework can potentially advance real‐world moisture monitoring of bentonite‐based EBS in nuclear waste repositories. Plain Language Summary Safely containing high‐level radioactive waste depends on barriers made from materials like bentonite clay, which is effective because it swells and seals in the waste. To ensure these barriers work well over time, it's important to understand how moisture moves through the clay. Our study developed a new method using ERT to monitor moisture levels in bentonite under conditions that mimic those in actual storage sites, including changes in temperature, water content, and mechanical stress. This study improved an existing model to better account for how these factors affect the clay, allowing us to create more accurate moisture maps. Initially, the proposed model overestimated the amount of water in the clay, but its accuracy was improved by factoring in how the clay swells when wet. This study also identified some limitations of the model and suggested ways to adapt it for use in real‐world waste storage sites. This new approach could lead to better monitoring and safety checks for nuclear waste storage systems, helping to ensure long‐term containment. Key Points This work develops an ERT‐based framework extending the Waxman‐Smits model to monitor bentonite moisture dynamics during coupled THM processes The extended model accurately estimates water content from Electrical Resistivity Tomography data, incorporating swelling effects to improve precision This work proposes a conceptual framework for transitioning from laboratory to field applications, advancing EBS monitoring in nuclear waste repositories

Chen, Hang↗
DOE OSTI2022

Multi-fidelity modeling to predict the rheological properties of a suspension of fibers using neural networks and Gaussian processes

Unveiling the rheological properties of fiber suspensions is of paramount interest to many industrial applications. There are multiple factors, such as fiber aspect ratio and volume fraction, that play a significant role in altering the rheological behavior of suspensions. Three-dimensional (3D) numerical simulations of coupled differential equations of the suspension of fibers are computationally expensive and time-consuming. Machine learning algorithms can be trained on the available data and make predictions for the cases where no numerical data are available. However, some widely used machine learning surrogates, such as neural networks, require a relatively large training dataset to produce accurate predictions. Multi-fidelity models, which combine high-fidelity data from numerical simulations and less expensive lower fidelity data from resources such as simplified constitutive equations, can pave the way for more accurate predictions. Here, we focus on neural networks and the Gaussian processes with two levels of fidelity, i.e., high and low fidelity networks, to predict the steady-state rheological properties, and compare them to the single-fidelity network. High-fidelity data are obtained from direct numerical simulations based on an immersed boundary method to couple the fluid and solid motion. The low-fidelity data are produced by using constitutive equations. Multiple neural networks and the Gaussian process structures are used for the hyperparameter tuning purpose. Results indicate that with the best choice of hyperparameters, both the multi-fidelity Gaussian processes and neural networks are capable of making predictions with a high level of accuracy with neural networks demonstrating marginally better performance.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Atomic dynamics in fluids: Normal mode analysis revisited

Developing microscopic understanding of the thermal properties of liquids is challenging due to their strong dynamic disorder, which prevents characterization of the atomic degrees of freedom. There have been significant research interests in the past few decades to extend the normal mode analysis for solids to instantaneous structures of liquids. However, the nature of normal modes that arise from these unstable structures is still elusive. Here, in this paper, we explore the instantaneous eigenmodes of dynamical matrices of various Lennard-Jones argon liquid and gas systems at high temperatures and show that the normal modes can be interpreted as an interpolation of T →∞ (gas) and T=0 (solid) mode descriptions. We find that normal modes become increasingly collisional and translational, recovering atomistic gaslike behavior rather than vibrational with increase in temperature, suggesting that normal modes in liquids may be described by both solidlike and gaslike modes.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2020

A quantum liquid of magnetic octupoles on the pyrochlore lattice

Spin liquids are highly correlated yet disordered states formed by the entanglement of magnetic dipoles. Theories define such states using gauge fields and deconfined quasiparticle excitations that emerge from a local constraint governing the ground state of a frustrated magnet. For example, the ‘2-in–2-out’ ice rule for dipole moments on a tetrahedron can lead to a quantum spin ice in rare-earth pyrochlores. However, $f$-electron ions often carry multipole degrees of freedom of higher rank than dipoles, leading to intriguing behaviours and ‘hidden’ orders. In this paper we show that the correlated ground state of a Ce 3+ -based pyrochlore, Ce 2 Sn 2 O 7 , is a quantum liquid of magnetic octupoles. Our neutron scattering results are consistent with a fluid-like state where degrees of freedom have a more complex magnetization density than that of magnetic dipoles. The nature and strength of the octupole–octupole couplings, together with the existence of a continuum of excitations attributed to spinons, provides further evidence for a quantum ice of octupoles governed by a ‘2-plus–2-minus’ rule. Our work identifies Ce 2 Sn 2 O 7 as a unique example of frustrated multipoles forming a ‘hidden’ topological order, thus generalizing observations on quantum spin liquids to multipolar phases that can support novel types of emergent fields and excitations.

36 MATERIALS SCIENCE↗
NASA NTRS1994

Method of decontaminating a contaminated fluid by using photocatalytic particles

A system for decontaminating the contaminated fluid by using photocatalytic particles. The system includes a reactor tank for holding the contaminated fluid and the photocatalytic particles suspended in the contaminated fluid to form a slurry. Light irradiates the surface of the slurry, thereby activating the photocatalytic properties of the particles. The system also includes stirring blades for continuously agitating the irradiated fluid surface and for maintaining the particles in a suspended state within the fluid. The system also includes a cross flow filter for segregating the fluid (after decomposition) from the semiconductor powder. The cross flow filter is occasionally back flushed to remove any semiconductor powder that might have caked on the filter. The semiconductor powder may be recirculated back to the tank for reuse, or may be stored for future use. A series of such systems may be used to gradually decompose a chemical in the fluid. Preferably, the fluid is pretreated to remove certain metal ions which interfere with the photocatalytic process. Such pretreatment may be accomplished by dispersing semiconductor particles within the fluid, which adsorb ions or photodeposit the metal as the free metal or its insoluble oxide or hydroxide, and then removing the semiconductor particles together with the adsorbed metal ions/oxides/hydroxide/free metal from the fluid. A method of decontaminating a contaminated fluid is also disclosed.

Cooper, Gerald↗
NASA NTRS2005

Heart Pump Design for Cleveland Clinic Foundation

Through a Lewis CommTech Program project with the Cleveland Clinic Foundation, the NASA Lewis Research Center is playing a key role in the design and development of a permanently implantable, artificial heart pump assist device. Known as the Innovative Ventricular Assist System (IVAS), this device will take on the pumping role of the damaged left ventricle of the heart. The key part of the IVAS is a nonpulsatile (continuous flow) artificial heart pump with centrifugal impeller blades, driven by an electric motor. Lewis is part of an industry and academia team, led by the Ohio Aerospace Institute (OAI), that is working with the Cleveland Clinic Foundation to make IVAS a reality. This device has the potential to save tens of thousands of lives each year, since 80 percent of heart attack victims suffer irreversible damage to the left ventricle, the part of the heart that does most of the pumping. Impeller blade design codes and flow-modeling analytical codes will be used in the project. These codes were developed at Lewis for the aerospace industry but will be applicable to the IVAS design project. The analytical codes, which currently simulate the flow through the compressor and pump systems, will be used to simulate the flow within the blood pump in the artificial heart assist device. The Interdisciplinary Technology Office heads up Lewis' efforts in the IVAS project. With the aid of numerical modeling, the blood pump will address many design issues, including some fluid-dynamic design considerations that are unique to the properties of blood. Some of the issues that will be addressed in the design process include hemolysis, deposition, recirculation, pump efficiency, rotor thrust balance, and bearing lubrication. Optimum pumping system performance will be achieved by modeling all the interactions between the pump components. The interactions can be multidisciplinary and, therefore, are influenced not only by the fluid dynamics of adjacent components but also by thermal and structural effects. Lewis-developed flow-modeling codes to be used in the pump simulations will include a one-dimensional code and an incompressible three-dimensional Navier-Stokes flow code. These codes will analyze the prototype pump designed by the Cleveland Clinic Foundation. With an improved understanding of the flow phenomena within the prototype pump, design changes to improve the performance of the pump system can be verified by computer prior to fabrication in order to reduce risks. The use of Lewis flow modeling codes during the design and development process will improve pump system performance and reduce the number of prototypes built in the development phase. The first phase of the IVAS project is to fully develop the prototype in a laboratory environment that uses a water/glycerin mixture as the surrogate fluid to simulate blood. A later phase of the project will include testing in animals for final validation. Lewis will be involved in the IVAS project for 3 to 5 years.

Source record↗
DOE OSTI2025

NdPO 4 solubility and aqueous Neodymium speciation in supercritical fluids: An experimental study at 500–700 °C and 1.7 kbar

A key aspect in the formation of rare earth elements (REE) deposits is the role of REE transport as aqueous REE complexes in supercritical hydrothermal solutions, where the nature of the aqueous complex is controlled by solution composition, temperature and pressure. Despite chloride being considered as one of the most abundant transporting ligands in magmatic-hydrothermal fluids, experimental investigations on the stability of aqueous REE chloride complexes are scarce above 300 °C. In this study, synthetic NdPO 4 crystals were reacted with non-saline and saline (0, 0.05 and 0.5 mNaCl), acidic (0.01 mHCl) aqueous solutions in a series of solubility experiments conducted at 500–700 °C and 1.7 kbar, where the solubilities were determined using a stable Nd isotope ( 145 Nd isotope spike) dilution technique. NdPO 4 solubility ranges between 28 ppm and 10,858 ppm, where solubility increases with both temperature and salinity. At 500 °C, log mNdPO 4 increases from –3.93 to –1.60 and there is a strong correlation between NdPO 4 solubility and NaCl concentrations (slope of 1.2 ± 0.3), indicating stabilization of the Nd chloride aqueous complexes with a stoichiometry corresponding to NdCl 2+ . At 600 °C, this correlation is weaker (slope of 0.4, log mNdPO 4 increases from –2.63 to –1.88) indicating the stabilization of both Nd chloride and hydroxyl species controlling solubility. At 700 °C, NdPO 4 solubility is largely independent of NaCl concentration indicating that solubility is controlled by Nd hydroxyl complexes, where stoichiometry suggests the neutral Nd(OH) 3 0 species is dominant. The solubility product (Ksp) of NdPO4 is derived from experimental data with the relation: log K sp = -41.81 – 0.057T – 20987/T, with T temperature in Kelvin. Comparison of the measured Nd phosphate solubility to thermodynamic predictions using the available Helgeson-Kirkham-Flowers equation of state parameters for aqueous Nd complexes indicate that predictions are up to three orders of magnitude lower compared to experimental observations. This discrepancy is most pronounced in saline solutions, suggesting that thermodynamic properties of the REE chloride species in supercritical fluids require revision. Numerical simulations of fluid-rock interaction between acidic, saline fluids and a Strange Lake felsic mineral assemblage demonstrates that NdPO 4 solubility predictions from models are four to six orders of magnitude lower than those calculated based on empirical fits from experiments, which suggests that acidic, saline fluids may play an important role in mobilizing large amounts of light REE from 450 to 700 °C.

58 GEOSCIENCES↗
NASA NTRS1976

Polyphosphazenes - New polymers with inorganic backbone atoms

Unique and useful properties of the class of nonhydrocarbon, nonhalocarbon, nonsilicone polymers known as polyphosphazenes are discussed at length. These polymers, with molecular weights to 4 million (degree of polymerization 15,000), can be fabricated as tubes, fibers, woven fabrics, flexible films, or plates, and many variants are stable to attack by water, bases, aqueous acids, jet fuels, oils, hydraulic fluids, gasoline, or other hydrocarbons. Rubbery polymers with these properties can be fashioned into flexible hose, fuel hose, gaskets, or O-rings. Since they do not provoke clotting reactions in blood, and reveal no carcinogenic effects to date, they are considered for internal prosthetic applications (replacement bone, temporary skin, heart valves), as biodegradable suturing material, as carriers for slow release of drugs, and as carriers for chemotherapeutic agents against cancers.

Allcock, H. R.↗
DOE OSTI2020

Integral equation theory of thermodynamics, pair structure, and growing static length scale in metastable hard sphere and Weeks-Chandler-Andersen fluids

Here, we employ the Ornstein-Zernike integral equation theory with the Percus-Yevick (PY) and modified-Verlet (MV) closures to study the equilibrium structural and thermodynamic properties of metastable monodisperse hard sphere and continuous repulsion Weeks-Chandler-Andersen (WCA) fluids under density and temperature conditions where the system is strongly overcompressed or supercooled, respectively. The theoretical results are compared to crystal-avoiding simulations of these dense monodisperse model one-component fluids. The equation of state (EOS) and dimensionless compressibility are computed using both the virial and compressibility routes. For hard spheres, the MV-based virial route EOS and dimensionless compressibility are in very good agreement with simulation for all packing fractions, much better than the PY analogs. The corresponding MV-based predictions for the static structure factor are also very good. The amplitude of density fluctuations on the local cage scale and in the long wavelength limit, and three technically different measures of the density correlation length, are studied with both closures. All five properties grow in a roughly exponential manner with density in the metastable regime up to packing fractions of 58% with no sign of saturation. The MV-based results are in good agreement with our crystal-avoiding simulations. Interestingly, the density dependences of long and short wavelength quantities are closely related. The MV-based theory is also quite accurate for the thermodynamics and structure of supercooled monodisperse WCA fluids. Overall our findings are also relevant as critical input to microscopic theories that relate the equilibrium pair correlation function or static structure factor to dynamical constraints, barriers, and activated relaxation in glass-forming liquids.

36 MATERIALS SCIENCE↗
DOE OSTI2025

High‐Speed Embedded Ink Writing of Anatomic‐Size Organ Constructs

Embedded ink writing (EIW) is an emerging 3D printing technique that fabricates complex 3D structures from various biomaterial inks but is limited to a printing speed of ∼10 mm s −1 due to suboptimal rheological properties of particulate-dominated yield-stress fluids when used as liquid baths. In this work, a particle-hydrogel interactive system to design advanced baths with enhanced yield stress and extended thixotropic response time for realizing high-speed EIW is developed. In this system, the interactions between particle additive and three representative polymeric hydrogels enable the resulting nanocomposites to demonstrate different rheological behaviors. Accordingly, the interaction models for the nanocomposites are established, which are subsequently validated by macroscale rheological measurements and advanced microstructure characterization techniques. Filament formation mechanisms in the particle-hydrogel interactive baths are comprehensively investigated at high printing speeds. To demonstrate the effectiveness of the proposed high-speed EIW method, an anatomic-size human kidney construct is successfully printed at 110 mm s −1 , which only takes ∼4 h. This work breaks the printing speed barrier in current EIW and propels the maximum printing speed by at least 10 times, providing an efficient and promising solution for organ reconstruction in the future.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Simulation of coupled multiphase flow and geomechanics in porous media with embedded discrete fractures

In fractured natural formations, the equations governing fluid flow and geomechanics are strongly coupled. Hydrodynamical properties depend on the mechanical configuration, and they are therefore difficult to accurately resolve using uncoupled methods. In recent years, significant research has focused on discretization strategies for these coupled systems, particularly in the presence of complicated fracture network geometries. In this work, we explore a finite-volume discretization for the multiphase flow equations coupled with a finite-element scheme for the mechanical equations. Fractures are treated as lower dimensional surfaces embedded in a background grid. Interactions are captured using the embedded discrete fracture model (EDFM) and the embedded finite element method (EFEM) for the flow and the mechanics, respectively. This nonconforming approach significantly alleviates meshing challenges. EDFM considers fractures as lower dimension finite volumes that exchange fluxes with the rock matrix cells. The EFEM method provides, instead, a local enrichment of the finite-element space inside each matrix cell cut by a fracture element. Both the use of piecewise constant and piecewise linear enrichments are investigated. They are also compared to an extended finite element approach. One key advantage of EFEM is the element-based nature of the enrichment, which reduces the geometric complexity of the implementation and leads to linear systems with advantageous properties. Synthetic numerical tests are presented to study the convergence and accuracy of the proposed method. It is also applied to a realistic scenario, involving a heterogeneous reservoir with a complex fracture distribution, to demonstrate its relevance for field applications.

58 GEOSCIENCES↗
DOE OSTI2020

Laminar drag reduction in microchannels with liquid infused textured surfaces

Liquid infused surfaces (LIS) achieve non-wetting properties through asperity structures containing pockets of a lubricating liquid rather than air. Although studies have demonstrated several potential applications of LIS, the effect of liquid infused texture on the flow of liquid in microchannels has not been systematically addressed. The present work focuses on the effect of liquid-infused texture geometry and the infused liquid properties on the flow characteristics of a bulk fluid in rectangular and round microchannel geometries. Considering four different textured geometries of transverse ridges, longitudinal ridges, in-lined square posts and staggered squares, a detailed parametric study is presented to assess the resulting drag reduction and friction factor, expressed in terms of the Poiseuille number, on the flow in microchannels. The effect of geometrical parameters is investigated for different asperity solid fraction (Φ s ), asperity height (h s ) and channel thickness (H) or tube diameter (D), while the effect of the infused fluid is studied in terms of a ratio of its viscosity relative to the viscosity of the flowing bulk fluid. Based on the results of the parametric study an extension of the conventional Moody diagram for non-wetting surfaces is developed. Finally, a design of experiments study is conducted to relate the drag reduction and Poiseuille number to the various governing parameters, using which conditions that maximize drag reduction are identified.

42 ENGINEERING↗
DOE OSTI2020

Radiative heat transfer in FLiBe molten salt participating medium in a vertical heated tube under forced and mixed convection laminar flows

The contribution of radiative heat transfer (RHT) to convective heat transfer in a heated vertical pipe with laminar flow and constant wall temperature, for FLiBe molten salt, is investigated computationally. The combined effects of conduction in the fluid, forced convection, buoyancy, temperature-dependent physical properties, and thermal radiation are investigated. The P1 approximation is employed in the discretization of the Radiative Transfer Equation (RTE). The COMSOL Multiphysics software is used to generate the numerical solutions. The theoretical analysis developed here demonstrates that only for intermediate values of the optical thickness, i.e. τ D ~ O 1 , the participating media effects are expected to be important. This analysis is confirmed computationally and a value of τ D ≈ 4 is shown to lead to the highest increase in overall heat transfer behavior. Under forced convection, the Nusselt ratio N u total / N u no - rad reaches a peak value of 1.76 at τ D = 4 and z/D = 200 , and is less than 1.1 for τ D < 0 . 1 and τ D > 60 . Under aiding-flow mixed convection, N u total / N u no - rad reaches a peak of 1.34 at τ D = 4 . 2 and is less than 1.1 for τ D < 0 . 4 and τ D > 36 . Under opposing-flow mixed convection, Nu total / Nu no - rad reaches a peak of 1.81 at τ D = 4 . 2 and is less than 1.1 for τ D < 0 . 2 and τ D > 50 . RHT effects on the overall heat transfer are most pronounced in opposing mixed convection, where N u total / N u no - rad is 2.26 observed at z/D = 50 . The sensitivity to wall emissivity is evaluated; in forced convection, the peak N u total / N u no - rad is 1.66 at ε = 0 (reflective wall) and 2.04 at ε = 1 (absorptive wall). Finally, the sensitivity to pipe diameter is also discussed. Overall, for a vertical heated tube, radiative heat transfer effects lead to enhancement of heat transfer by as high as a factor of two, and they depend on the optical thickness of the flow, mixed convection environment ( Gr / R e 2 and direction of flow relative to the gravitational force), surface emissivity, and entrance effects.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2020

Machine Learning-Based Upscaling of Finite-Size Molecular Dynamics Diffusion Simulations for Binary Fluids

Molecular diffusion coefficients calculated using molecular dynamics (MD) simulations suffer from finite-size (i.e., finite box size and finite particle number) effects. Results from finite-sized MD simulations can be upscaled to infinite simulation size by applying a correction factor. For self-diffusion of single-component fluids, this correction has been well-studied by many researchers including Yeh and Hummer (YH); for binary fluid mixtures, a modified YH correction was recently proposed for correcting MD-predicted Maxwell–Stephan (MS) diffusion rates. In this study we use both empirical and machine learning methods to identify improvements to the finite-size correction factors for both self-diffusion and MS diffusion of binary Lennard-Jones (LJ) fluid mixtures. Using artificial neural networks (ANNs), the error in the corrected LJ fluid diffusion is reduced by an order of magnitude versus existing YH corrections, and the ANN models perform well for mixtures with large dissimilarities in size and interaction energies where the YH correction proves insufficient.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Defect-Mediated Diffusion Pathways in Spodumene Accelerate Lithium Transport

Lithium extraction from naturally occurring α-spodumene is hindered by poor lithium diffusivity, necessitating high-temperature phase transformation to a low-density β polymorph. Although β spodumene exhibits up to 5 orders of magnitude higher lithium-ion diffusivity, both phases have diffusion activation energies between 0.8 and 1 eV, indicating that polymorph density is not the controlling factor over diffusivity. We show that aluminum vacancies facilitate lithium-ion diffusion in α-spodumene by reducing the migration barrier from 2.4 to 0.9 eV. Bond valence site energy and nudged elastic band calculations show a new lithium local minimum site which promotes a one-dimensional percolation network by reducing the lithium intersite distance from 4.5 Å to 2.9 Å. However, aluminum vacancies are energetically unfavorable to percolate through the whole structure, resulting in very low net lithium diffusivity and highlighting the critical role of nonstoichiometric defects in facilitating lithium transport in rigid aluminosilicate structures.

Chemical structure↗
DOE OSTI2021

Van Hove singularity in the magnon spectrum of the antiferromagnetic quantum honeycomb lattice

In quantum magnets, magnetic moments fluctuate heavily and are strongly entangled with each other, a fundamental distinction from classical magnetism. Here, with inelastic neutron scattering measurements, we probe the spin correlations of the honeycomb lattice quantum magnet YbCl 3 . A linear spin wave theory with a single Heisenberg interaction on the honeycomb lattice, including both transverse and longitudinal channels of the neutron response, reproduces all of the key features in the spectrum. In particular, we identify a Van Hove singularity, a clearly observable sharp feature within a continuum response. The demonstration of such a Van Hove singularity in a two-magnon continuum is important as a confirmation of broadly held notions of continua in quantum magnetism and additionally because analogous features in two-spinon continua could be used to distinguish quantum spin liquids from merely disordered systems. These results establish YbCl 3 as a benchmark material for quantum magnetism on the honeycomb lattice.

36 MATERIALS SCIENCE↗