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We present a straightforward derivation of the spectral representation of a scalar field at nonzero temperature, assuming that the field is relativistically invariant in vacuum. This form was first derived by Bros and Buchholz.
This study investigates the electronic structure of the kagome metal YbTi 3 Bi 4 using high-field torque magnetometry. The torque signal measured at a maximum field of 41.5 T reveals clear de Haas–van Alphen (dHvA) oscillations with a major frequency peak at F δ ~ 130 T. By rotating the sample at various tilt angles Θ, we observed that F δ exhibits a nearly 1/cosΘ dependence, indicating the presence of a quasi-two-dimensional (2D) Fermi surface (FS) in YbTi 3 Bi 4 . This argument is further supported by the detection of a forward-leaning, sawtoothlike waveform in the dHvA effect, a hallmark of 2D FS characteristics. Notably, we identified two high-frequency peaks near F χ ~ 1900 T and F λ ~ 5600 T; however, these peaks quickly disappear at Θ greater than 21°. To better understand experimental observations, we computed the electronic band structure and FS using ab initio density-functional theory (DFT). The electronic bands reveal the presence of several Dirac points, flat bands, and van Hove singularities near the Fermi level. Five bands cross the Fermi level and contribute to the FS of this material. The FS comprises cylindrical sheets, with theoretical frequencies from the FS pockets aligning well with the experimental dHvA frequencies. Several FS parameters characterizing F δ were determined by analyzing the temperature and field dependence of the dHvA oscillations using the Lifshitz-Kosevich theory. Further, the detailed electronic properties presented in this work provide critical insights into the electronic structure of YbTi 3 Bi 4 and other titanium-based kagome compounds.
Abstract Ion temperatures of over 100 million degrees Kelvin (8.6 keV) have been produced in the ST40 compact high-field spherical tokamak (ST). Ion temperatures in excess of 5 keV have not previously been reached in any ST and have only been obtained in much larger devices with substantially more plasma heating power. The corresponding fusion triple product is calculated to be n i 0 T i 0 τ E ≈ 6 ± 2 × 10 18 m − 3 keVs . These results demonstrate for the first time that ion temperatures relevant for commercial magnetic confinement fusion can be obtained in a compact high-field ST and bode well for fusion power plants based on the high-field ST.
Physics-aware deep learning (PADL) has gained popularity for use in spatiotemporal dynamics simulations, such as those in computational modeling of energetic materials (EM). We show that the challenge PADL methods face while learning complex field evolution problems can be simplified and accelerated by decoupling it into two tasks: learning complex geometric features in evolving fields and modeling dynamics over these features in a lower-dimensional feature space. We build upon our previous work on physics-aware recurrent convolutional neural networks (PARC). PARC embeds knowledge of underlying physics into its neural network architecture for more robust and accurate prediction of evolving physical fields. PARC was shown to effectively learn complex nonlinear features such as the formation of hotspots and coupled shock fronts in various initiation scenarios of EMs, as a function of microstructures, serving effectively as a microstructure-aware burn model. Here, we further accelerate PARC and reduce its computational cost by projecting the original dynamics onto a lower-dimensional invariant manifold, or “latent space.” The projected latent representation encodes the complex geometry of evolving fields (e.g., temperature and pressure) in a set of data-driven features. The reduced dimension of this latent space allows us to learn the dynamics during the initiation of EM with a lighter and more efficient model. We observe a significant decrease in training and inference time while maintaining results comparable to PARC at inference. This work takes steps towards enabling rapid prediction of EM thermomechanics at larger scales and characterization of EM structure–property–performance linkages at a full application scale.
Here, a CrCoNi based medium entropy alloy with small additions of Ti, Al and Nb (denoted as (CrCoNi) 93 Al 4 Ti 2 Nb) in the as-quenched condition, exhibits tensile properties comparable to those of the equiatomic CrCoNi alloy at room temperature. Dark field transmission electron microscopy (TEM), atomic resolution high-angle annular dark-field scanning transmission electron microscopy (HAADF-STEM) together with atom probe tomography (APT) show that spatially-localized long range ordering (LRO) L1 2 domains exist in this alloy. The evolution of deformation substructure with plastic deformation in this alloy was characterized using electron backscatter diffraction (EBSD), electron channeling contrast imaging (ECCI) and STEM based techniques including the recently developed weak beam dark field STEM imaging. Plastic deformation occurs by the slip of a/2<110>dislocations, which are narrowly dissociated into Shockley partial dislocations on {111} slip planes. Their dissociation distances in the (CrCoNi) 93 Al 4 Ti 2 Nb alloy are much smaller than the widths of the corresponding partials in the equiatomic CrCoNi alloy due to one or more of the minor alloying elements (Al, Ti, Nb). Dislocation slip in this alloy has a pronounced planar character. The leading dislocations in slip bands glide as pairs due to the existence of LRO domains. Multipoles were formed through the slip of dislocations with opposite signs on adjacent {111} slip planes. Those multipoles serve as building blocks for the formation of subgrain structures consisting of fine slip bands. The distances between slip bands were continuously refined during plastic deformation and dynamic refinement of slip bands plays a crucial role in strain hardening. The effects of LRO domains on planar dislocation slip, the deactivation of deformation twinning and strain hardening of this alloy are discussed.
Metallic Fe 3 Ga 4 displays a complex magnetic phase diagram that supports an intermediate antiferromagnetic (AFM) helical spin structure (HSS) state at room temperature which lies between two ferromagnetic (FM) phases. Here, magnetic measurements along the three crystallographic axes were performed in order to develop a model for the temperature and field dependence of the HSS state. These results show that the AFM state is a helically ordered spiral propagating along the c-axis with the magnetic moments rotating in the ab-plane. Under applied magnetic field, the AFM state exhibits a metamagnetic transition to conical ordering before entering a fully field-polarized FM state at high fields. The conical ordering in the AFM state is anisotropic even within the ab-plane and may gives rise to Berry phase effects in transport measurements. Metallic conductivity from density of states computations was confirmed through resistivity measurements and no anomalous behavior was observed through the various magnetic transitions.
Optical basicity measurements provide a basis for determining the relative chlorobasicity of a given molten salt composition. This study uses Bi3+ as a spectroscopic probe to investigate optical basicity across three binary molten chloride systems (LiCl-KCl, MgCl2–KCl, and ZnCl2–KCl) through in situ UV–vis spectroscopy measurements of the 1S0→3P1 transition. LiCl-KCl systems exhibit the highest optical basicity with minimal compositional dependence, while both divalent systems show stronger, yet nonlinear, dependence that is reminiscent of acid–base titration curves. The influence of cation electronegativity and polarizing power (Li+ < Mg2+ < Zn2+) directly reflects the basicity curves, with ZnCl2–KCl displaying the steepest gradients and lowest basicity values. Nonlinear dependencies in divalent systems indicate formation of chloride-bridged network structures with coordination states dictated by the amount of KCl in a salt composition, which was further investigated and validated by molecular dynamics simulations of polymeric structures formed in ZnCl2 and MgCl2-based salts using machine learning force fields. The temperature dependence of chlorobasicity in terms of optical basicity was investigated, and a loose, positive correlation between the two was revealed. These findings establish Bi3+ as a sensitive probe for understanding electronic environments in molten chloride systems and provide insights for predicting the chemical behavior of molten salts for use in high-temperature environments.
MnBi 2 Te 4 is a van der Waals topological insulator with intrinsic intralayer ferromagnetic exchange and A-type antiferromagnetic (AFM) interlayer coupling. Theoretically, it belongs to a class of structurally centrosymmetric crystals whose layered antiferromagnetic order breaks inversion symmetry for even layer numbers, making optical second harmonic generation (SHG) an ideal probe of the coupling between the crystal and magnetic structures. Here, we perform magnetic field and temperature dependent SHG measurements on MnBi 2 Te 4 flakes ranging from bulk to monolayer thickness. We find that the dominant SHG signal from MnBi 2 Te 4 is unexpectedly unrelated to both magnetic state and layer number. As a result, we suggest that surface SHG is the likely source of the observed strong SHG, whose symmetry matches that of the MnBi 2 Te 4 -vacuum interface. Our results highlight the importance of considering the surface contribution to inversion symmetry breaking in van der Waals centrosymmetric magnets.
Organizing nanoparticles in a controlled way allows us to monitor their optical properties. It is particularly interesting to organize them on top of liquid crystal films to take advantage, in a second step, of the easy actuation of liquid crystals with external parameters such as temperature, electric fields, and so forth. We show that despite their fluidity, nematic and smectic films allow the formation of well-ordered hexagonal domains of gold spherical nanoparticles (AuNPs) at their surface, but we also show that both nematic films and AuNP domains impact each other. Using optical microscopy, atomic force microscopy (AFM), scanning electron microscopy (SEM), and spectrophotometry, we compare nematic, polymer-stabilized nematic, and smectic films with AuNP domains made of NPs of diameter 6 nm. On the liquid crystal films, depressions are revealed below the AuNP domains, whereas the AuNP domains appear well-organized but with a hexagonal period shortened with respect to AuNP monolayers formed on hard substrates. We interpret these features by the anchoring tilt imposed by the AuNP domains on the liquid crystal molecules. The smectic-A layers characteristic of the nematic surface transform into smecticC layers, which induce the formation of depression. Here, the energy penalty associated with the local smectic-A/smectic-C transition induces the shortening of the AuNP domain period in order to decrease the AuNP domain surface. The observed large depth of the polymer-stabilized nematic depressions below AuNP domains may be explained either by an increased size of the polymer-stabilized smectic layers close to the surface or by an increased number of polymer-stabilized smectic liquid crystal smectic layers close to the surface with respect to pure nematic films.
Binuclear nonheme iron enzymes activate O 2 to perform a wide range of chemical transformations. The process of O 2 activation typically involves a biferric peroxy-level intermediate P. It has been previously found that this intermediate undergoes further activation, either protonation or rearrangement to form P′ or further oxidation to form high-valent intermediates Q or X. Here, this study defines the structure of the P′ intermediate in the N-oxygenases CmlI (and AurF based on previous data) using nuclear resonance vibrational spectroscopy (NRVS) in conjugation with density functional theory (DFT) calculations. These results, combined with variable temperature variable field (VTVH) magnetic circular dichroism (MCD) spectroscopy on the 1-electron cryoreduced P′, define the structure of the P′ intermediate as a μ-1,2-hydroxoperoxo biferric site with a second hydroxide bridge. Reaction coordinate calculations demonstrate that single electron transfer (SET) is facilitated by protonation of the peroxo, activating its reductive cleavage, and that the additional hydroxide bridge does not impact this reaction. VTVH MCD studies further reveal that the hydroxide bridge is absent in the biferrous site, suggesting that during the O 2 reaction with the biferrous site, a water molecule forms the hydroxide bridge in providing the proton that activates the peroxide in P′ for reactivity.
Activation is the first step in aerosol-cloud interactions, which have been identified as one of the principal uncertainties in Earth's climate system. Aerosol particles become cloud droplets, or activate, when the ambient saturation ratio exceeds a threshold, which depends on the particle's size and hygroscopicity. In the traditional formulation of the process, only average, uniform saturation ratios are considered. Furthermore, turbulent environments like clouds intrinsically have fluctuations around mean values in the scalar fields of temperature and water vapor concentration, which determine the saturation ratio. Through laboratory measurements, we show that these fluctuations are an important parameter that needs to be addressed to fully describe activation. Our results show, even for single-sized, chemically homogeneous aerosols, that fluctuations blur the correspondence between activation and a particle's size and chemical composition, that turbulence can increase the fraction of aerosol particles which activate, and that the activated fraction decreases monotonically as the concentration of aerosol increases. Taken together, our data demonstrate that fluctuations can have effects equivalent to the aerosol limited and updraft limited regimes, known from adiabatic parcel theory.
Complex behavior poses challenges in extracting models from experiment. An example is spin liquid formation in frustrated magnets like Dy 2 Ti 2 O 7 . Understanding has been hindered by issues including disorder, glass formation, and interpretation of scattering data. Here, we use an automated capability to extract model Hamiltonians from data, and to identify different magnetic regimes. This involves training an autoencoder to learn a compressed representation of three-dimensional diffuse scattering, over a wide range of spin Hamiltonians. The autoencoder finds optimal matches according to scattering and heat capacity data and provides confidence intervals. Validation tests indicate that our optimal Hamiltonian accurately predicts temperature and field dependence of both magnetic structure and magnetization, as well as glass formation and irreversibility in Dy 2 Ti 2 O 7 . The autoencoder can also categorize different magnetic behaviors and eliminate background noise and artifacts in raw data. Our methodology is readily applicable to other materials and types of scattering problems.
Abstract Spin angular momentum transfer in magnetic bilayers offers the possibility of ultrafast and low-loss operation for next-generation spintronic devices. We report the field- and temperature- dependent measurements on the magnetization precessions in Co 2 FeAl/(Ga,Mn)As by time-resolved magneto-optical Kerr effect. Analysis of the effective Gilbert damping and phase shift indicates a clear signature of an enhanced dynamic exchange coupling between the two ferromagnetic (FM) layers due to the reinforced spin pumping at resonance. The temperature dependence of the dynamic exchange-coupling reveals a primary contribution from the ferromagnetism in (Ga,Mn)As.
Abstract Characterizing and controlling high-order correlation of quantum systems is key for developing quantum devices and switching technologies. Although conventional static and ultrafast spectroscopy gives access to collective excitations characterizing quantum states, more exotic correlations cannot be easily separated from other contributions. Here we develop density matrix simulations to show that seventh-order-wave-mixing peaks with distinct temperature and field dependences in two-dimensional terahertz nonlinear spectra reveal light-induced correlations in non-equilibrium superconducting states. Above critical terahertz driving, these emerging peaks split from conventional peaks along the second axis introduced by pump-probe relative phase in two-dimensional frequency space. They are photo-generated by correlations between two-photon fluctuations and interacting quasi-particle and quasi-particle/Higgs superconductor excitations. By photo-inducing persistent symmetry breaking via light-wave propagation, we also demonstrate seventh-order-wave-mixing sensing of Higgs collective modes. Our theory suggests to use multi-dimensional spectroscopy for quantum sensing of light-driven superconductivity and paves a path for quantum operations by few-cycle-THz-periodic photocurrent modulation.
Since its first application as a substrate for graphene field effect transistors (FETs), hexagonal boron nitride (hBN) has become a prominent component in two-dimensional (2D) material devices. In addition, hBN has been shown to host defects that can be manipulated to change the electronic properties of adjacent 2D materials. Despite the wide use of such defect manipulations, no focused efforts have been made to further the understanding of defect excitations and their influence in graphene/hBN FETs. In this study, we explore the effect of high electric fields (~10 V/nm) on graphene/hBN FETs and find that persistent and reversible shifts in graphene's charge neutrality point (CNP) occur. By increasing the applied electric field and temperature of our device, we find that this CNP shift is enhanced. With this insight, we propose a mechanism that explains these observations based on Poole–Frenkel emissions from defects in hBN. Finally, we show that such an effect may be suppressed by using graphite as a backgate, thus preventing unintended changes in the electrical properties of graphene/hBN FETs.
A major goal in biomedical science is to move beyond static images of proteins and other biological macromolecules to the internal dynamics underlying their function. This level of study is necessary to understand how these molecules work and to engineer new functions and modulators of function. Stemming from a visionary commitment to this problem by Keith Moffat decades ago, a community of structural biologists has now enabled a set of x-ray scattering technologies for observing intramolecular dynamics in biological macromolecules at atomic resolution and over the broad range of timescales over which motions are functionally relevant. Many of these techniques are provided by BioCARS, a cutting-edge synchrotron radiation facility built under Moffat leadership and located at the Advanced Photon Source at Argonne National Laboratory. BioCARS enables experimental studies of molecular dynamics with time resolutions spanning from 100 ps to seconds and provides both time-resolved x-ray crystallography and small- and wide-angle x-ray scattering. Structural changes can be initiated by several methods—UV/Vis pumping with tunable picosecond and nanosecond laser pulses, substrate diffusion, and global perturbations, such as electric field and temperature jumps. Studies of dynamics typically involve subtle perturbations to molecular structures, requiring specialized computational techniques for data processing and interpretation. In this review, we present the challenges in experimental macromolecular dynamics and describe the current state of experimental capabilities at this facility. As Moffat imagined years ago, BioCARS is now positioned to catalyze the scientific community to make fundamental advances in understanding proteins and other complex biological macromolecules.