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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 163 records · Page 9

Auxiliary-field quantum Monte Carlo calculations with multiple-projector pseudopotentials

We have implemented recently developed multiple-projector pseudopotentials into the plane-wave-based auxiliary-field quantum Monte Carlo (pw-AFQMC) method. Multiple-projector pseudopotentials can yield smaller plane-wave cutoffs while maintaining or improving transferability. This reduces the computational cost of pw-AFQMC, increasing its reach to larger and more complicated systems. We discuss the use of nonlocal pseudopotentials in the separable Kleinman-Bylander form, and the implementation in pw-AFQMC of the multiple-projector optimized norm-conserving pseudopotential ONCVPSP of Hamann. The accuracy of the method is first demonstrated by equation-of-state calculations of the ionic insulator NaCl and more strongly correlated metal Cu. The method is then applied to calibrate the accuracy of density-functional theory (DFT) predictions of the phase stability of recently discovered high temperature and pressure superconducting sulfur hydride systems. We find that DFT results are in good agreement with pw-AFQMC, due to the near cancellation of electron-electron correlation effects between different structures.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Unconventional Spin-Orbit Torques Due to Reduced Crystal Symmetries

Spin-orbit torques have emerged as a powerful mechanism for manipulating magnetic moments in spintronic devices, offering a pathway to more efficient and scalable memory and logic technologies. While conventional spin-orbit torques generated in heavy metals and topological insulators have been extensively studied, recent advancements in unconventional spin-orbit torques demonstrated out-of-plane spin polarizations that could effectively switch perpendicular magnetizations without the need for additional external in-plane magnetic fields, promising significant implications for the development of energy-efficient and compact spintronic devices. Unconventional spin-orbit torques are usually found in materials with low symmetries, such as transition metal dichalcogenides, topological insulators, and 2-D materials. Here, we provide a brief overview of unconventional spin-orbit torques and present two example material systems: CrPt 3 and MoTe 2 , both exhibiting strong spin-orbit coupling and phase-dependent spin-orbit torques, and focus on their unique origins and potential applications. We discuss the roles of magnetic and crystallographic orders in generating unconventional spin-orbit torques, highlighting how these factors contribute to the observed anisotropic and directional dependencies.

magnetic films↗

Propagation of radio frequency waves through turbulent plasmas

The practical and economic viability of tokamak fusion reactors depends, in a significant way, on the efficiency of radio frequency (RF) waves to deliver energy and momentum to the plasma in the core of the reactor. The RF electromagnetic waves, excited by antenna structures placed near the wall of a tokamak, have to propagate through the turbulent edge plasma along their path to the core of the fusion device. In present day experiments, the radial width of the edge region and scrape-off layer is of the order of a few centimeters. In ITER, and in future fusion reactors, this width will be of the order of tens of centimeters. Any effects on RF waves due to plasma turbulence have to be properly understood in order to optimize the delivery of RF energy and momentum into the core. This paper is on a multi-pronged, theoretical and computational, approach that is being pursued to quantify the effect of edge plasma turbulence on the propagation of RF waves. The theoretical and analytical models are based on solutions of the Faraday-Ampere equation in a magnetized plasma and on the Kirchhoff tangent plane approximation. An effective medium approach has been developed so as to approximate the permittivity of a turbulent plasma by analytical expressions. The computations are being carried out with a newly developed code ScaRF that is based on the finite difference finite domain technique for solving Maxwell's equations. The plasma permittivity can be assigned as desired. The code is being used to validate the analytical and theoretical models and to evaluate their limitations.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

SU-G-206-06: Analytic Dose Function for CT Scans in Infinite Cylinders as a Function of Scan Length and Cylinder Radius

Purpose: The radiation dose absorbed at a particular radius ρ within the central plane of a long cylinder following a CT scan is a function of the length of the scan L and the cylinder radius R along with kVp and cylinder composition. An analytic function was created that that not only expresses these dependencies but is integrable in closed form over the area of the central plane. This feature facilitates explicit calculation of the planar average dose. The “approach to equilibrium” h(L) discussed in the TG111 report is seamlessly included in this function. Methods: For a cylindrically symmetric radiation field, Monte Carlo calculations were performed to compute the dose distribution to long polyethylene cylinders for scans of varying L for cylinders ranging in radius from 5 to 20 cm. The function was developed from the resultant Monte Carlo data. In addition, the function was successfully fit to data taken from measurements on the 30 cm diameter ICRU/TG200 phantom using a real-time dosimeter. Results: Symmetry and continuity dictate a local extremum at the center which is a minimum for the larger sizes. There are competing effects as the beam penetrates the cylinder from the outside: attenuation, resulting in a decrease; scatter, abruptly increasing at the circumference. This competition may result in an absolute maximum between the center and outer edge leading to a “gull wing” shape for the radial dependence. For the smallest cylinders, scatter may dominate to the extent that there is an absolute maximum at the center. Conclusion: An integrable, analytic function has been developed that provides the radial dependency of dose for the central plane of a scan of length L for cylinders of varying diameter. Equivalently, we have developed h(L,R,ρ).

60 APPLIED LIFE SCIENCES↗

Result of Investigation for Inside PCV in 1F-1 by Shape Changing Robot named PMORPH - 18617

In Fukushima Daiichi Nuclear Power Station, before retrieval of molten fuel debris inside PCV, the operation such as decontamination, survey, repair and taking sample of fuel debris are implemented step by step. In case of investigation inside primary containment vessel (PCV), some remotely operated robots have been used for because human can't access to high radiation environment. Because a radiation dose is very high in PCV, therefore it is necessary to prevent the leak of radiation from PCV when a robot is inserted in PCV. Then a pipe of 100 mm inside diameter was let go through by the PCV wall, and the seal box which was completely sealed up attached to the end of pipe. The robot is put in the seal box beforehand and is inserted inside PCV through the pipe. So it is necessary for the robot to be small. In addition, it is necessary to be stable movement on rough plane inside PCV. Therefore shape change type robot 'PMORPH' was developed. This robot consists of three parts of the slim main body and two crawlers attached to the both ends of main body. When this robot is passed in the pipe, three parts lie in a straight line like 'I' shape. And when the robot moves on a rough plane, three parts are formed like 'U' shape. We minimized the use of electric parts in the main body against high radiation environment. And this robot carries a winch to let a sensor unit descend to basement floor. And we carried out the basement floor investigation (B2 investigation) using the robot to obtain information of fuel debris condition in March, 2017. As a result, some information of basement floor condition was acquired. In this paper, it is described the outline of the shape change robot and summary of the B2 investigation. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Reaction Mechanism for the Hydrogen Evolution Reaction on the Basal Plane Sulfur Vacancy Site of MoS 2 Using Grand Canonical Potential Kinetics

We develop the grand canonical potential kinetics (GCP-K) formulation based on thermodynamics from quantum mechanics calculations to provide a fundamental basis for understanding heterogeneous electrochemical reactions. Our GCP-K formulation arises naturally from minimizing the free energy using a Legendre transform relating the net charge of the system and the applied voltage. Performing this macroscopic transformation explicitly allows us to make the connection of GCP-K to the traditional Butler-Volmer kinetics. Using this GCP-K based free energy, we show how to predict both the potential and pH dependent chemistry for a specific example, the hydrogen evolution reaction (HER) at a sulfur vacancy on the basal plane of MoS2.We find that the rate-determining steps in both acidic and basic conditions are the Volmer reaction in which the second hydrogen atom is adsorbed from the solution. Using the GCP-K formulation, we show that the stretched bond distances change continuously as a function of the applied potential. This shows that the main reason for the higher activity in basic conditions is that the transition state is closer to the product, which leads to a more favorable Tafel slope of 60 mV/dec. In contrast if the transition state were closer to the reactant, where the transfer coefficient is less than 0.5 we would obtain a Tafel slope of almost 150 mV/dec. Based on this detailed understanding of the reaction mechanism, we conclude that the second hydrogen at the chalcogenide vacant site is the most active toward the hydrogen evolution reaction. Using this as a descriptor, we compare it to the other 2H group VI metal dichalcogenides and predict that vacancies on MoTe 2 will have the best performance toward HER.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Radiation forces and torque on a rigid elliptical cylinder in acoustical plane progressive and (quasi)standing waves with arbitrary incidence

This paper presents two key contributions; the first concerns the development of analytical expressions for the axial and transverse acoustic radiation forces exerted on a 2D rigid elliptical cylinder placed in the field of plane progressive, quasi-standing, or standing waves with arbitrary incidence. The second emphasis is on the acoustic radiation torque per length. The rigid elliptical cylinder case is important to be considered as a first-order approximation of the behavior of a cylindrical fluid column trapped in air because of the significant acoustic impedance mismatch at the particle boundary. Based on the rigorous partial-wave series expansion method in cylindrical coordinates, non-dimensional acoustic radiation force and torque functions are derived and defined in terms of the scattering coefficients of the elliptic cylinder. A coupled system of linear equations is obtained after applying the Neumann boundary condition for an immovable surface in a non-viscous fluid and solved numerically by matrix inversion after performing a single numerical integration procedure. Computational results for the non-dimensional force components and torque, showing the transition from the progressive to the (equi-amplitude) standing wave behavior, are performed with particular emphasis on the aspect ratio a/b, where a and b are the semi-axes of the ellipse, the dimensionless size parameter, as well as the angle of incidence ranging from end-on to broadside incidence. The results show that the elliptical geometry has a direct influence on the radiation force and torque, so that the standard theory for circular cylinders (at normal incidence) leads to significant miscalculations when the cylinder cross section becomes non-circular. Moreover, the elliptical cylinder experiences, in addition to the acoustic radiation force, a radiation torque that vanishes for the circular cylinder case. The application of the formalism presented here may be extended to other 2D surfaces of arbitrary shape, such as Chebyshev cylindrical particles with a small deformation, stadiums (with oval shape), or other non-circular geometries.

42 ENGINEERING↗

Effects of basal-plane thermal conductivity and interface thermal conductance on the hot spot temperature in graphene electronic devices

In this study, electrostatic force microscopy and scanning thermal microscopy are employed to investigate the electric transport and localized heating around defects introduced during transfer of graphene grown by chemical vapor deposition to an oxidized Si substrate. Numerical and analytical models are developed to explain the results based on the reported basal-plane thermal conductivity, κ, and interfacial thermal conductance, G , of graphene and to investigate their effects on the peak temperature. Irrespective of the κ values, increasing G beyond 4 × 10 7 W m –2 K –1 can reduce the peak temperature effectively for graphene devices made on sub-10 nm thick gate dielectric, but not for the measured device made on 300-nm-thick oxide dielectric, which yields a cross-plane thermal conductance ( G ox ) much smaller than the typical G of graphene. In contrast, for typical G values reported for graphene, increasing κ from 300 W m –1 K –1 toward 3000 W m –1 K –1 is effective in reducing the hot spot temperature for the 300-nm-thick oxide devices but not for the sub-10 nm gate dielectric case, because the heat spreading length (l) can be appreciably increased relative to the micron-scale localized heat generation spot size ( r 0 ) only when the oxide layer is sufficiently thick. As such, enhancement of κ increases the vertical heat transfer area above the gate dielectric only for the thick oxide case. In all cases considered, the hot spot temperature is sensitive to varying G and κ only when the G / G ox ratio and r 0 /l ratio are below about 5, respectively.

36 MATERIALS SCIENCE↗

Duodenal obstruction induced by retroperitoneal progression of bladder cancer: a report of two cases

Bladder cancer usually forms a papillary structure. Progression along the cavity or membranous structures surrounding the bladder, rectum, or retroperitoneum without formation of a discrete mass is rare. We here present two patients with duodenal obstruction caused by retroperitoneal progression of bladder cancer, in both of whom computed tomography revealed bladder and rectal wall thickening with a malignant target sign, thickened mesorectal fascia with abnormal tissue stranding, and increased perirectal fat density. Both cancers progressed despite treatment, as indicated by faint abnormal tissue stranding and increased retroperitoneal fat density along the retromesenteric plane from the pelvis to the duodenum. Subsequently, both patients developed obstruction in the horizontal portion of the duodenum, still without formation of a mass lesion. These two patients highlight the challenges associated with retroperitoneal invasion by bladder cancer in the absence of a mass lesion and underscore the importance of considering cancer progression in patients with bowel obstruction, even when there is no obvious mass lesion and/or only minor retroperitoneal findings. Progression along the retromesenteric plane may be the key pathway via which progressive bladder cancer results in duodenal obstruction without or with a minor mass lesion.

62 RADIOLOGY AND NUCLEAR MEDICINE↗

Origin of texture development in orthorhombic uranium

We study texture evolution of alpha-uranium (α-U) during plane strain compression and uniaxial compression to high strains at different temperatures. We combine a multiscale polycrystal constitutive model and detailed analysis of texture data to uncover the slip and twinning modes responsible for the formation of individual texture components. The analysis indicates that during plane strain compression, floor slip (001)[100] results in the formation of two pronounced {001}{001} texture peaks tilted 10–15° away from the normal toward the rolling direction. During both high-temperature (573 K) through-thickness compression and plane strain compression, the active slip modes are floor slip (001)[100] and chimney slip 1/2{110} <11¯0> with slightly different ratios. {130} <31¯0> deformation twinning is profuse during rolling and in-plane compression and decreases with increasing temperature, but is not as active for through-thickness compression. Lastly, we comment on some similarities between rolling textures of α-U, which has a c/a ratio of 1.734, and those that develop in hexagonal close packed metals with similarly high c/a ratios like Zn (1.856) and Cd (1.885) and are dominated by basal slip.

36 MATERIALS SCIENCE↗

Burton-Cabrera-Frank theory for the influence of off-cut direction on the growth of hcp crystals

The precise direction of the off-cut of a vicinal crystal surface determines the azimuth (in-plane angle) of the surface steps and thus their kink density. Here we develop a Burton-Cabrera-Frank (BCF) theory for step-flow crystal growth that includes the effects of step azimuth. We focus on the basal-plane surfaces of hexagonal close-packed (hcp) and related crystal structures, for which surface steps have alternating properties that depend on azimuth. We build on a previous treatment that considered only a single-step azimuth, 𝜙 = 0, that gives alternating steps of pure A and B type. As 𝜙 increases from zero, the density of kinks on the steps increases. For hcp-type crystals, in addition the structural difference between alternating steps decreases, until they become equivalent at 𝜙 = 30°. We consider the azimuth dependence of the step transparency, attachment, and repulsion parameters of the BCF model, including the effects of both geometrically required and thermally generated kinks. Example calculations are presented that demonstrate the overall effect of step azimuth on BCF predictions for step spacings during steady-state growth and for their dynamics during growth transients. Effects of symmetric and asymmetric step-step repulsion are discussed.

Ju, Guangxu↗

Testing CP properties of the Higgs boson coupling to τ leptons with heterogeneous graphs

In this paper we explore the possibility of utilizing Deep Learning in measuring the CP properties of the coupling of Higgs boson to τ leptons at the High Luminosity Large Hadron Collider. We employ three Deep Learning (DL) networks, Multi-Layer Perceptron (MLP), Graph Convolution Network (GCN), and Graph Transformer Network (GTN) to enhance signal-to-background separation. The angle between τ lepton decay planes at the detector level is CP-sensitive observables, and we develop Heterogeneous Graphs that integrate diverse node and edge structures to incorporate the CP-sensitive observable efficiently. Using simplified detector simulations we estimate the reconstruction accuracy of the angle between τ lepton planes at the detector level, considering hadronic τ decay modes and standard model backgrounds. With $\sqrt{s}$ = 14 TeV and $\mathcal{L}$ = 100 fb -1 , MLP excludes CP mixing angles above 20° at 68% confidence level (CL), while GCN and GTN achieve exclusions at 90% CL and 95% CL, respectively. The networks also achieve a 3σ significance in excluding a pure CP-odd state.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Validation of Material Models For Automotive Carbon Fiber Composite Structures Via Physical And Crash Testing (VMM Composites Project)

As automotive fuel economy requirements increase, the push for reducing overall vehicle weight will likely include the consideration of materials that have not previously been part of mainstream vehicle design and manufacturing, including carbon fiber composites. Vehicle manufacturers currently rely on computer-aided engineering (CAE) methods as part of the design and development process, so going forward, the ability to accurately and predictably model carbon fiber composites will be necessary. If composites are to be used for structural components, this need applies to both, crash and quasi-static modeling. This final report covers the results of a five-year, $6.89M, 50% cost-shared research project between Department of Energy (DOE) and the US Advanced Materials Partnership (USAMP) under Cooperative Agreement DE-EE-0005661 known as “Validation of Material Models for Automotive Carbon Fiber Composite Structures Via Physical and Crash Testing (VMM).” The objective of the VMM Composites Project was to validate and assess the ability of physics-based material models to predict crash performance of automotive primary load-carrying carbon fiber composite structures. Simulation material models that were evaluated included micro-mechanics based meso-scale models developed by the University of Michigan (UM) and micro-plane models by Northwestern University (NWU) under previous collaborations with the DOE and Automotive Composites Consortium/USAMP, as well as five commercial crash codes: LS-DYNA, RADIOSS, VPS/PAM-CRASH, Abaqus, and GENOA-MCQ. CAE predictions obtained from seven organizations were compared with experimental results from quasi-static testing and dynamic crash testing of a thermoset carbon fiber composite front-bumper and crush-can (FBCC) system gathered under multiple loading conditions. This FBCC design was developed to demonstrate progressive crush, virtual simulation, tooling, fabrication, assembly, non-destructive evaluation and crash testing advances in order to assess the correlation of the predicted results to the physical tests. The FBCC was developed to meet a goal of 30-35% mass reduction while aiming for equivalent energy absorption as a steel component for which baseline experimental results were obtained from testing in the same crash modes. The project also evaluated crash performance of thermoplastic composite structures fabricated from commercial prepreg materials and low cost carbon fiber sourced from Oak Ridge National Laboratory. The VMM Project determined that no set of predictions from a CAE supplier were found to be universally accurate among all the six crash modes evaluated. In general, crash modes that were most dependent on the properties of the prepreg were more accurate than those that were dependent on the behavior of the joints. The project found that current CAE modeling methods or best practices for carbon fiber composites have not achieved standardization, and accuracy of CAE is highly reliant on the experience of its users. Coupon tests alone are not sufficient to develop an accurate material model, but it is necessary to bridge the gap between the coupon data and performance of the actual structure with a series of subcomponent level tests. Much of the unreliability of the predictions can be attributed to shortcomings in our ability to mathematically link the effects of manufacturing and material variability into the material models. This is a subject of ongoing research in the industry. The final report is organized by key technical tasks to describe how the validation project developed, modeled and compared crash data obtained on the composite FBCC to the multiple sets of CAE predictions. Highlights of the report include a discussion of the quantitative comparison between predictions and experimental data, as well as an in-depth discussion of remaining technological gaps that exist in the industry, which are intended to spur innovations and improvements in CAE technology.

36 MATERIALS SCIENCE↗

Clear-sky detection for PV degradation analysis using multiple regression

A method is presented to detect clear-sky periods for plane-of-array irradiance time-averaged data that is based on the algorithm originally described by Reno and Hansen. Here we show this new method improves the state-of-the-art by providing accurate detection at longer data averaging intervals. Moreover, our new method detects clear periods in plane-of-array data, which is novel. The new method is developed by applying a Design of Experiment approach to optimize the parameters used in the Reno method, and Monte Carlo simulations are used to understand the robustness of the found parameters. Clear-sky detection accuracy is compared among four methods: the Reno method, the default clear-sky filter in RdTools, the Ellis method, and the method outlined in this work, using a hand-labeled two-year data set of 1-min plane-of-array irradiance for a fixed tilt system. The RdTools clear-sky filter is marred by excessive false positives. The other methods all perform well at 1-min data intervals; the method developed here provides more accurate detection at longer data averaging intervals. We show that the parameters are directly linked to the data frequency in the hope that these input variables may not have to be optimized for every data frequency and location. However, only a single fixed system in one location was carefully examined. Finally, we illustrate how accurate determination of clear-sky conditions helps to eliminate data noise and bias in the assessment of long-term performance of PV plants.

14 SOLAR ENERGY↗

Prismatic-to-basal plastic slip transition in zirconium

Here, we model three-dimensional dislocation ensembles in Zr pillars using newly developed mobility laws for dislocations on prismatic and basal planes. The effects of the loading orientation and temperature on the micro-scale mechanical response of single crystals are systematically explored. Easy dislocation glide is observed on prismatic planes, while hard glide occurs on basal planes. By selection of sample temperature and loading orientation, we show that the transition from prismatic to basal glide of dislocation ensembles can be controlled. We also show that the presence of dislocation cross-slip strongly promotes prismatic glide as a result of prismatic/basal cross-slip energy asymmetry. Cross-slip does not alter the occurrence of plastic slip transition but only induces a shift towards higher temperatures. The preponderance of plastic slip on basal or prismatic planes is found to be mediated by a transitional dislocation, which is composed of glissile segments on parallel prismatic planes connected by glissile super-jogs on basal planes. These findings provide a mechanistic understanding of experiments and highlight the significance of transitional prismatic-basal dislocations on the macroscopic characteristics of plasticity in HCP crystals.

36 MATERIALS SCIENCE↗

How do substituted phenyl-based cations affect the structure-property-stability relationship of low-dimensional perovskites?

Incorporating organic bulky cations in the precursor or post-treatment to achieve two-dimensional/three-dimensional (2D/3D) heterojunction is an effective strategy for enhancing the stability of perovskite materials. However, the issue of insufficient charge transport in 2D perovskites limits their development, and the fundamental mechanism of out-of-plane carrier transport remains unclear. This study designed and synthesized seven organic phenyl-core cations, differentiated at the 1- and 1,4-positions, and identified the impacts on the corresponding properties of the 2D crystalline perovskite. Shorter cations facilitated a more compact arrangement of adjacent inorganic layers, aligning to favor charge transport along the vertical direction. In addition, introducing high electronegativity led to increased intermolecular interactions, resulting in enhanced structural stability and improved phenyl ring π-orbital overlap and interlayer electron coupling, yielding efficient charge transport. Resilience to thermal stressing of the perovskite was strongly correlated with the carbon chain length of the spacer cations. Here, the increase in cation length and the reduction in the rigidity of the amino-terminal both aided in the dispersion of thermal stress in the inorganic framework. Additional hydrogen bonding also contributed to mitigating structural disorder.

14 SOLAR ENERGY↗

High-Pressure Polymorphism in Silver Ferrite Delafossite, AgFeO 2

The delafossites are a class of layered metal oxides that are notable for being able to exhibit optical trans- parency alongside an in-plane electrical conductivity, making them promising platforms for the development of transparent conductive oxides. Pressure-induced polymorphism offers a direct method for altering the electrical and optical properties in this class, and although the copper delafossites have been studied extensively under pressure, the silver delafossites remain only partially studied. We report two new high-pressure polymorphs of silver ferrite delafossite, AgFeO 2 , that are stabilized above ~6 GPa and ~14 GPa. In situ X-ray diffraction and vibrational spectroscopy measurements are used to examine the structural changes across the two phase transitions. The high-pressure structure between 6–14 GPa is assigned as a monoclinic C2/c structure that is analogous to the high-pressure phase reported for AgGaO 2 . As a result, nuclear resonant forward scattering reveals no change in the spin state or valence state at the Fe 3+ site up to 15.3 GPa.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Anomalous Hall effect in ZrTe 5

Research in topological matter has expanded to include the Dirac and Weyl semimetals which feature three-dimensional Dirac states protected by symmetry. Zirconium pentatelluride has been of recent interest as a potential Dirac or Weyl semimetal material. Here, we report the results of experiments performed by in situ three-dimensional double-axis rotation to extract the full 4π solid angular dependence of the transport properties. A clear anomalous Hall effect is detected in every sample studied, with no magnetic ordering observed in the system to the experimental sensitivity of torque magnetometry. Large anomalous Hall signals develop when the magnetic field is rotated in the plane of the stacked quasi-two-dimensional layers, with the values vanishing above about 60 K, where the negative longitudinal magnetoresistance also disappears. Finally, this suggests a close relation in their origins, which we attribute to the Berry curvature generated by the Weyl nodes.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗