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DOE OSTI2023

Improved melt model for power flow

Accelerators that drive z-pinch experiments transport current densities in excess of 1 MA/cm 2 in order to melt or ionize the target and implode it on axis. These high current densities stress the transmission lines upstream from the target, where rapid electrode heating causes plasma formation, melt, and possibly vaporization. These plasmas negatively impact accelerator efficiency by diverting some portion of the current away from the target, referred to as “current loss”. Simulations that are able to reproduce this behavior may be applied to improving the efficiency of existing accelerators and to designing systems operating at ever higher current densities. The relativistic particle-in-cell code CHICAGO ® is the primary code for modeling power flow on Sandia National Laboratories’ Z accelerator. We report here on new algorithms that incorporate vaporization and melt into the standard power-flow simulation framework. Taking a hybrid approach, the CHICAGO® kinetic/multi-fluid treatment has been expanded to include vaporization while the quasi-neutral equation-of-motion has been updated for melt at high current-densities. For vaporization, a new one-dimensional substrate model provides a more accurate calculation of electrode thermal, mass, and magnetic field diffusion as well as a means of emitting absorbed contaminants and vaporized metal ions. A quasi-fluid model has been implemented expressly to mimic the motion of imploding liners for accurate inductance histories. For melt, a multi-ion Hall-MHD option has been implemented and benchmarked against Alegra MHD. This new model is described with sufficient detail to reproduce these algorithms in any hybrid kinetic code. Physics results from the new code are also presented. A CHICAGO ® Hall-MHD simulation of a radial transmission line demonstrates that Hall physics, not included in Alegra, has no significant impact on the diffusion of electrode material. When surface contaminant desorption is mocked in as a hydrogen surface plasma, both the surface and bulk-material plasmas largely compress under the influence of the j × B force. Similar results are seen in Alegra, which also shows magnetic and material diffusion scaling with peak current. Test vaporization simulations using MagLIF and a power-flow experimental geometry show Fe + ions diffuse only a few hundred µm from the electrodes, so present models of Z power flow remain valid.

43 PARTICLE ACCELERATORS↗

DOE OSTI2024

Shubnikov–de Haas oscillations of biaxial-strain-tuned superconductors in pulsed magnetic field up to 60 T

Two-dimensional (2D) materials have gained increasing prominence not only in fundamental research but also in daily applications. However, to fully harness their potential, it is crucial to optimize their properties with an external parameter and track the electronic structure simultaneously. Magnetotransport over a wide magnetic field range is a powerful method to probe the electronic structure and, for metallic 2D materials, quantum oscillations superimposed on the transport signals encode Fermi surface parameters. In this manuscript, we utilize biaxial strain as an external tuning parameter and investigate the effects of strain on the electronic properties of two quasi-2D superconductors, MoTe 2 and RbV 3 Sb 5 , by measuring their magnetoresistance in pulsed magnetic fields up to 60 T. With a careful selection of insulating substrates, we demonstrate the possibility of both the compressive and tensile biaxial strains imposed on MoTe 2 and RbV 3 Sb 5 , respectively. For both systems, the applied strain has led to superconducting critical temperature enhancement compared to their free-standing counterparts, proving the effectiveness of this biaxial strain method at cryogenic temperatures. Clear quantum oscillations in the magnetoresistance—the Shubnikov–de Haas (SdH) effect—are obtained in both samples. In strained MoTe 2 , the magnetoresistance exhibits a nearly quadratic dependence on the magnetic field and remains non-saturating even at the highest field, whereas in strained RbV 3 Sb 5 , two SdH frequencies showed a substantial enhancement in effective mass values, hinting at a possible enhancement of charge fluctuations. Our results demonstrate that combining biaxial strain and pulsed magnetic field paves the way for studying 2D materials under unprecedented conditions.

2D materials↗

DOE OSTI2024

Shubnikov-de Haas oscillations of biaxial-strain-tuned superconductors in pulsed magnetic field up to 60 T

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2016

Electrical properties of NiAs-type MnTe films with preferred crystallographic plane of (110)

NiAs-type manganese telluride (MnTe) films with preferred crystallographic plane of (110) were prepared on Si/SiO{sub 2} substrates by pulsed laser deposition. X-ray diffraction (XRD) of the films was studied at different temperatures. The XRD peak of MnTe (110) films shifts to higher angle with decreasing temperature, showing the decrease of the lattice parameter. Resistivity of the films was studied in the temperature range of 2–350 K. The bump between 150 and 250 K was observed in the films, which may be related to the special s-d and p-d overlaps induced by the compressed lattice. The magnon drag effect near its Néel temperature T{sub N} and enlarged magnetic-elastic coupling below 100 K were observed and analyzed in details.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2021

Ion heat and parallel momentum transport by stochastic magnetic fields and turbulence

In this work, the theory of turbulent transport of parallel momentum and ion heat by the interaction of stochastic magnetic fields and turbulence is presented. Attention is focused on determining the kinetic stress and the compressive energy flux. A critical parameter is identified as the ratio of the turbulent scattering rate to the rate of parallel acoustic dispersion. For the parameter large, the kinetic stress takes the form of a viscous stress. For the parameter small, the quasilinear residual stress is recovered. In practice, the viscous stress is the relevant form, and the quasilinear limit is not observable. This is the principal prediction of this paper. A simple physical picture is developed and shown to recover the results of the detailed analysis.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2021

Lagrangian particle model for 3D simulation of pellets and SPI fragments in tokamaks

A 3D numerical model for the ablation of pellets and shattered pellet injection (SPI) fragments in tokamaks in the plasma disruption mitigation and fueling parameter space has been developed based on the Lagrangian particle code [R. Samulyak, X. Wang, H.-S. Chen, Lagrangian Particle Method for Compressible Fluid Dynamics, J. Comput. Phys., 362 (2018), 1-19]. The pellet code implements the low magnetic Reynolds number MHD equations, kinetic models for the electronic heating, a pellet surface ablation model, an equation of state that supports multiple ionization states, radiation, and a model for grad-B drift of the ablated material across the magnetic field. The Lagrangian particle algorithm is highly adaptive, capable of simulating a large number of fragments in 3D while eliminating numerical difficulties of dealing with the tokamak background plasma. The code has achieved good agreement with theory for spherically symmetric ablation flows. Axisymmetric simulations of neon and deuterium pellets in magnetic fields ranging from 1 to 6 Tesla have been compared with previous simulations using the FronTier code, and very good agreement has also been obtained. Furthermore, the main physics contribution of the paper is a detailed study of the influence of 3D effects, in particular grad-B drift, on pellet ablation rates and properties of ablation clouds. Smaller reductions of ablation rates in magnetic fields compared to axially symmetric simulations have been demonstrated because the ablated material is not confined to narrowing channels in the presence of grad-B drift. Contribution of various factors in the grad-B drift model has also been quantified.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2016

Radiation-induced aging of PDMS Elastomer TR-55: a summary of constitutive, mesoscale, and population-based models

Filled and cross-linked elastomeric rubbers are versatile network materials with a multitude of applications ranging from artificial organs and biomedical devices to cushions, coatings, adhesives, interconnects, and seismic-isolation-, thermal-, and electrical barriers. External factors like mechanical stress, temperature fluctuations, or radiation are known to create chemical changes in such materials that can directly affect the molecular weight distribution (MWD) of the polymer between cross-links and alter the structural and mechanical properties. From a Materials Science point of view it is highly desirable to understand, effect, and manipulate such property changes in a controlled manner. In this report we summarize our modeling efforts on a polysiloxane elastomer TR-55, which is an important component in several of our systems, and representative of a wide class of filled rubber materials. The primary aging driver in this work has been γ-radiation, and a variety of modeling approaches have been employed, including constitutive, mesoscale, and population-based models. The work utilizes diverse experimental data, including mechanical stress-strain and compression set measurements, as well as MWD measurements using multiquantum NMR.

36 MATERIALS SCIENCE↗

DOE OSTI2019

Magnetocaloric refrigerator

The invention is for an apparatus and method for a refrigerator and a heat pump based on the magnetocaloric effect (MCE) offering a simpler, lighter, robust, more compact, environmentally compatible, and energy efficient alternative to traditional vapor-compression devices. The subject magnetocaloric apparatus alternately exposes a suitable magnetocaloric material to strong and weak magnetic field while switching heat to and from the material by a mechanical commutator comprising heat pipe elements. The invention may be practiced with multiple magnetocaloric stages to attain large differences in temperature. Key applications include thermal management of electronics, as well as industrial and home refrigeration, heating, and air conditioning. The invention offers a simpler, lighter, compact, and robust apparatus compared to magnetocaloric devices of prior art. Furthermore, the invention may be run in reverse as a thermodynamic engine, receiving low-level heat and producing mechanical energy.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2018

Mechanism of Optical Charge Exchange of Magnetic Centers in BSO : Fe

High-resistance photosensitive crystals of Bi{sub 12}SiO{sub 20} (BSO) doped with iron ions were studied. X-ray diffraction analysis reveals the compression of a unit cell in a BSO : Fe crystal with increasing impurity concentration. Electron paramagnetic resonance demonstrates a decrease in the intensity of the EPR signal when the BSO: Fe crystal is exposed to light that generates photocarriers. It is found that the characteristic time of the EPR signal decrease is close to the value of the Maxwellian relaxation time measured with the help of the longitudinal electrooptical effect. A physical model of the mechanism of optical charge exchange of magnetic iron centers is discussed, based on the statement that the nature of the crystal bonds of the iron ion with ligands without structural modification of the crystal lattice changes during the photogeneration of carriers. A physical model is proposed, according to which a trivalent Fe{sup 3+} ion transforms into a divalent state of Fe{sup 2+} with a change in the total spin from 5/2 to 2. The compression of the unit cell with increasing iron ion concentration in the framework of the model under discussion is due to the transformation of atomic orbitals upon replacement of silicon ions by iron ions. The transformation process affects the cells unoccupied by iron, which is proved by the absence of a bifurcation of X-ray reflections and indicates the long-range nature of the intracrystalline interactions in sillenites.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2015

A Bunch Compression Method for Free Electron Lasers that Avoids Parasitic Compressions

Virtually all existing high energy (>few MeV) linac-driven FELs compress the electron bunch length though the use of off-crest acceleration on the rising side of the RF waveform followed by transport through a magnetic chicane. This approach has at least three flaws: 1) it is difficult to correct aberrations--particularly RF curvature, 2) rising side acceleration exacerbates space charge-induced distortion of the longitudinal phase space, and 3) all achromatic "negative compaction" compressors create parasitic compression during the final compression process, increasing the CSR-induced emittance growth. One can avoid these deficiencies by using acceleration on the falling side of the RF waveform and a compressor with M 56 >0. This approach offers multiple advantages: 1) It is readily achieved in beam lines supporting simple schemes for aberration compensation, 2) Longitudinal space charge (LSC)-induced phase space distortion tends, on the falling side of the RF waveform, to enhance the chirp, and 3) Compressors with M 56 >0 can be configured to avoid spurious over-compression. We will discuss this bunch compression scheme in detail and give results of a successful beam test in April 2012 using the JLab UV Demo FEL

43 PARTICLE ACCELERATORS↗

DOE OSTI2021

Influence of dislocations and twin walls in BaTiO 3 on the voltage-controlled switching of perpendicular magnetization

In this work, we investigate the influence of dislocations and twin walls in BaTiO 3 on its ferroelectric response and the resulting effect on the perpendicular magnetic anisotropy (PMA) of a strain-coupled [Co\Ni] n film. A dense twinned structure in conjunction with a high dislocation density significantly reduces the converse piezoelectric effect of BaTiO 3 by hindering the propagation of newly nucleated domains with an applied electric field. This, in turn, results in a modest reduction of the PMA of the ferromagnetic layer. On the other hand, the ferroelectric polarization reorients from [100] to [001] direction in a dislocation-free BaTiO 3 , inducing the maximum achievable in-plane compressive strain of 1.1%. A large fraction of this uniaxial strain is transferred to the magnetoelastically coupled ferromagnetic layers whose magnetization switches to in plane via the inverse magnetostriction effect. This work reveals the critical role of the interplay between twin walls and dislocations within a ferroelectric substrate in the performance of multiferroic heterostructures and provides insight into the development of highly energy-efficient magnetoelectric devices.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Study of Magnetic Field and Turbulence in the TeV Halo around the Monogem Pulsar

Magnetic fields are ubiquitous in the interstellar medium, including extended objects such as supernova remnants and diffuse halos around pulsars. Its turbulent characteristics govern the diffusion of cosmic rays and the multiwavelength emission from pulsar wind nebulae (PWNe). However, the geometry and turbulence nature of the magnetic fields in the ambient region of PWN is still unknown. Recent gamma-ray observations from HAWC and synchrotron observations suggest a highly suppressed diffusion coefficient compared to the mean interstellar value. In this study, we present the first direct observational evidence of the orientation of the mean magnetic field and turbulent characteristics by employing a recently developed statistical parameter "Y turb " in the extended halo around the Monogem pulsar. Our study points to two possible scenarios: nearly aligned toward the line of sight (LOS) with compressible modes dominance or high inclination angle toward the LOS and characterized by Alfvénic turbulence. The first scenario appears consistent with other observational signatures. Furthermore, we report that the magnetic field has an observed correlation length of approximately 3 ± 0.6 pc in the Monogem halo. Our study highlights the pivotal role of magnetic field and turbulence in unraveling the physical processes in TeV halos and cosmic-ray transport.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2022

Manipulating the metal-to-insulator transition and magnetic properties in manganite thin films via epitaxial strain

Strain engineering of epitaxial transition metal oxide heterostructures offers an intriguing opportunity to control electronic structures by modifying the interplay between spin, charge, orbital, and lattice degrees of freedom. Here, we demonstrate that the electronic structure, magnetic and transport properties of La 0.9 Ba 0.1 MnO 3 thin films can be effectively controlled by epitaxial strain. Spectroscopic studies and first-principles calculations reveal that the orbital occupancy in Mn eg orbitals can be switched from the d 3z 2 -r 2 orbital to the d x 2 -y 2 orbital by varying the strain from compressive to tensile. Further, the change of orbital occupancy associated with Mn 3d-O 2p hybridization leads to dramatic modulation of the magnetic and electronic properties of strained La 0.9 Ba 0.1 MnO 3 thin films. Under moderate tensile strain, an emergent ferromagnetic insulating state with an enhanced ferromagnetic Curie temperature of 215 K is achieved. These findings not only deepen our understanding of electronic structures, magnetic and transport properties in the La 0.9 Ba 0.1 MnO 3 system, but also demonstrate the use of epitaxial strain as an effective knob to tune the electronic structures and related physical properties for potential spintronic device applications.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2016

Scalable subsurface inverse modeling of huge data sets with an application to tracer concentration breakthrough data from magnetic resonance imaging

When characterizing subsurface properties is crucial for reliable and cost-effective groundwater supply management and contaminant remediation. With recent advances in sensor technology, large volumes of hydro-geophysical and geochemical data can be obtained to achieve high-resolution images of subsurface properties. However, characterization with such a large amount of information requires prohibitive computational costs associated with “big data” processing and numerous large-scale numerical simulations. To tackle such difficulties, the Principal Component Geostatistical Approach (PCGA) has been proposed as a “Jacobian-free” inversion method that requires much smaller forward simulation runs for each iteration than the number of unknown parameters and measurements needed in the traditional inversion methods. PCGA can be conveniently linked to any multi-physics simulation software with independent parallel executions. In our paper, we extend PCGA to handle a large number of measurements (e.g. 106 or more) by constructing a fast preconditioner whose computational cost scales linearly with the data size. For illustration, we characterize the heterogeneous hydraulic conductivity (K) distribution in a laboratory-scale 3-D sand box using about 6 million transient tracer concentration measurements obtained using magnetic resonance imaging. Since each individual observation has little information on the K distribution, the data was compressed by the zero-th temporal moment of breakthrough curves, which is equivalent to the mean travel time under the experimental setting. Moreover, only about 2,000 forward simulations in total were required to obtain the best estimate with corresponding estimation uncertainty, and the estimated K field captured key patterns of the original packing design, showing the efficiency and effectiveness of the proposed method. This article is protected by copyright. All rights reserved.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2019

Giant enhancement of the magnetocaloric response in Ni–Co–Mn–Ti by rapid solidification

Magnetocaloric refrigeration is a solid-state cooling approach that assures high energy efficiency and low environmental impact. It remains uncompetitive with conventional vapor-compression technologies due to lack of high-performing materials that exhibit large magnetocaloric effects in low magnetic fields. In this work we report a game-changing enhancement of the magnetocaloric response in a transition-metal-based Ni–Co–Mn–Ti. Mechanically and chemically stable rapidly solidified ribbons exhibit magnetic entropy changes as high as ~27J·kg –1 K –1 for a moderate field change of 2T, comparable to or larger than the best known materials for near-room temperature applications. The ribbons can be easily manufactured in large quantities and the transition temperature can be adjusted by varying Co concentration.

36 MATERIALS SCIENCE↗

DOE OSTI2016

Enhanced conductivity at orthorhombic–rhombohedral phase boundaries in BiFeO 3 thin films

Enhanced properties in modern functional materials can often be found at structural transition regions, such as morphotropic phase boundaries (MPB), owing to the coexistence of multiple phases with nearly equivalent energies. Strain-engineered MPBs have emerged in epitaxially grown BiFeO 3 (BFO) thin films by precisely tailoring a compressive misfit strain, leading to numerous intriguing phenomena, such as a massive piezoelectric response, magnetoelectric coupling, interfacial magnetism and electronic conduction. Recently, an orthorhombic–rhombohedral (O–R) phase boundary has also been found in tensile-strained BFO. In this study, we characterise the crystal structure and electronic properties of the two competing O and R phases using X-ray diffraction, scanning probe microscope and scanning transmission electron microscopy (STEM). We observe the temperature evolution of R and O domains and find that the domain boundaries are highly conductive. Temperature-dependent measurements reveal that the conductivity is thermally activated for R–O boundaries. STEM observations point to structurally wide boundaries, significantly wider than in other systems. Furthermore, we reveal a strong correlation between the highly conductive domain boundaries and structural material properties. These findings provide a pathway to use phase boundaries in this system for novel nanoelectronic applications.

36 MATERIALS SCIENCE↗

DOE OSTI2016

Hybrid simulations of a parallel collisionless shock in the large plasma device

We present two-dimensional hybrid kinetic/magnetohydrodynamic simulations of planned laser-ablation experiments in the Large Plasma Device (LAPD). Our results, based on parameters which have been validated in previous experiments, show that a parallel collisionless shock can begin forming within the available space. Carbon-debris ions that stream along the magnetic- eld direction with a blow-o speed of four times the Alfv en velocity excite strong magnetic uctuations, eventually transfering part of their kinetic energy to the surrounding hydrogen ions. This acceleration and compression of the background plasma creates a shock front, which satis es the Rankine{Hugoniot conditions and can therefore propagate on its own. Furthermore, we analyze the upstream turbulence and show that it is dominated by the right-hand resonant instability.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2020

Strain engineering of the charge and spin-orbital interactions in Sr2IrO4

In the high spin–orbit-coupled Sr 2 IrO 4 , the high sensitivity of the ground state to the details of the local lattice structure shows a large potential for the manipulation of the functional properties by inducing local lattice distortions. We use epitaxial strain to modify the Ir–O bond geometry in Sr 2 IrO 4 and perform momentum-dependent resonant inelastic X-ray scattering (RIXS) at the metal and at the ligand sites to unveil the response of the low-energy elementary excitations. Furthermore, we observe that the pseudospin-wave dispersion for tensile-strained Sr 2 IrO 4 films displays large softening along the [h,0] direction, while along the [h,h] direction it shows hardening. This evolution reveals a renormalization of the magnetic interactions caused by a strain-driven cross-over from anisotropic to isotropic interactions between the magnetic moments. Moreover, we detect dispersive electron–hole pair excitations which shift to lower (higher) energies upon compressive (tensile) strain, manifesting a reduction (increase) in the size of the charge gap. This behavior shows an intimate coupling between charge excitations and lattice distortions in Sr 2 IrO 4 , originating from the modified hopping elements between the t 2g orbitals. Our work highlights the central role played by the lattice degrees of freedom in determining both the pseudospin and charge excitations of Sr 2 IrO 4 and provides valuable information toward the control of the ground state of complex oxides in the presence of high spin–orbit coupling.

36 MATERIALS SCIENCE↗