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DOE OSTI2023

Mass of a weakly measured photon

Bohmian mechanics has garnered significant attention as an interpretation of quantum theory since the paradigmatic experiments which inferred the average trajectories of photons in the nonrelativistic regime. These experiments were largely motivated by Wiseman's formulation of Bohmian mechanics, which grounded these trajectories in weak measurements. Recently, Wiseman's framework was extended to the relativistic regime by expressing the velocity field of single photons in terms of weak values of the photon energy and momentum. Here, we propose an operational, weak value-based definition for the Bohmian “local mass” of relativistic single particles. For relativistic wave functions satisfying the scalar Klein-Gordon equation, this mass coincides with the effective mass defined by de Broglie in his relativistic pilot-wave theory, a quantity closely connected with the quantum potential that is responsible for Bohmian trajectory self-bending and the anomalous photoelectric effect. Here, we demonstrate the relationship between the photon trajectories and the mass in an interferometric setup.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2025

Spin Waves in Dirac Semimetal Ca 0.6⁢ Sr 0.4⁢ MnSb 2 Investigated with Neutrons by the Diffraction Method

The tunability of Dirac semimetals with antiferromagnetic Mn layers is of great interest. The observed sign change of interlayer magnetic coupling between CaMnBi 2 and SrMnBi 2 suggests ionic substitution as a potential tuning mechanism. If so, novel behavior near the compensation point could be expected. Here, to explore this, we study a mixed-cation analog, Ca 0.6⁢ Sr 0.4⁢ MnSb 2 , where Bi is replaced by Sb. Conventional inelastic neutron scattering is impractical due to the small crystal size (m ≈ 0.28 g) available for compositional studies; however, we find that using a neutron diffractometer with a wide-angle area detector we can obtain a good quality spin-wave signal, which is shaped by energy-momentum conservation and retains spectroscopic information even without direct energy analysis. Spin-wave modeling reveals an interlayer coupling quantitatively similar to SrMnSb 2 , indicating it is not directly tuned by ionic size and that the sign change in Bi-based compounds likely arises from the observed change in lattice symmetry. Beyond this key insight, our results present an efficient method for parametric and compositional studies of spin dynamics in small crystals.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2022

Spin-density-wave order controlled by uniaxial stress in CeAuSb 2

We report the tetragonal heavy-fermion compound CeAuSb 2 (space group P4/nmm ) exhibits incommensurate spin-density wave (SDW) order below T N ≈ 6.5 K with the propagation vector q A = (δ A , δ A , 1/2 ). The application of uniaxial stress along the [010] direction induces a sudden change in the resistivity ratio ρ a /ρ b at a compressive strain of ε ≈ - 0.5 %. Here we use neutron scattering to show that the uniaxial stress induces a first-order transition to a SDW state with a different propagation vector (0, δ B ,1/2) with δ B = 0.25.The magnetic structure of the new (B) phase consists of Ce layers with ordered moments alternating with layers with zero moment stacked along the c axis. The ordered layers have an up-up-down-down configuration along the b axis. This is an unusual situation in which the loss of spatial inversion in a metallic system is driven by the magnetic order. We argue that the change in SDW wave vector leads to Fermi-surface reconstruction and a concomitant change in the transport properties.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2026

3⁢𝑄 magnetic order with spatially alternating spin scalar chirality in overdoped C⁢o 0.336⁢ Ta⁢S 2

C⁢o 𝑥 ⁢Ta⁢S 2 (𝑥≈1/3) exhibits a spontaneous Hall effect from spin texture in antiferromagnets, with a tetrahedral triple-Q (3Q) order and uniform spin scalar chirality. Upon Co overdoping (𝑥>1/3), it undergoes a shift in magnetic ordering vectors from 𝐐 m =(1/2, 0, 0) to (1/3, 0, 0). Interestingly, the spontaneous Hall effect disappeared in the overdoped regime, which was originally attributed to the loss of 3Q order. However, a question remains whether a new type of 3Q order can exist with alternating chirality in the overdoped regime. To address this, we investigated C⁢o 0.336⁢ Ta⁢S 2 using inelastic neutron scattering (INS), neutron diffraction, and optical dichroism, and found that INS data and spin-wave simulations support a 3Q order with alternating chirality. Moreover, neutron diffraction data show field-independent Bragg peaks, while linear dichroism detects no in-plane anisotropy, consistent with threefold rotation symmetry. Our data support the scenario of an alternating-chirality 3Q order in C⁢o 0.336 ⁢Ta⁢S 2 , canceling the spontaneous Hall effect. Furthermore, this study highlights a combined neutron-optical approach to identify complex spin textures.

Landau-Lifschitz-Gilbert equation↗

DOE OSTI2023

Quantum information approach to the implementation of a neutron cavity

Abstract Using the quantum information model of dynamical diffraction we consider a neutron cavity composed of two perfect crystal silicon blades capable of containing the neutron wavefunction. We show that the internal confinement of the neutrons through Bragg diffraction can be modelled by a quantum random walk. Furthermore, we introduce a toolbox for modelling crystal imperfections such as surface roughness and defects. Good agreement is found between the simulation and the experimental implementation, where leakage beams are present, modelling of which is impractical with the conventional theory of dynamical diffraction. Analysis of the standing neutron waves is presented in regards to the crystal geometry and parameters; and the conditions required for well-defined bounces are derived. The presented results enable new approaches to studying the setups utilizing neutron confinement, such as the experiments to measure neutron magnetic and electric dipole moments.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2022

Modeling of shock-induced force on an isolated particle in water and air

The prediction of force on an isolated particle, while a shock is passing over it, is an important problem in many natural and industrial applications. Although the flow monotonically changes from the pre-shock to the post-shock state, the particle's force has been observed to behave nonmonotonically with a sharp peak when the shock is located halfway across the particle. This nonmonotonic behavior is due to the unsteady nature of the compression and rarefaction waves that radiate as the shock diffracts around the particle and, therefore, cannot be predicted by a quasi-steady model. An accurate force model must account for the unsteady nature of the flow and the sharp discontinues in the flow properties across the shock. In this work, we test four different inviscid models and observe that the compressible Maxey–Riley–Gatignol (C-MRG) model is the most accurate based on comparison with results from particle-resolved inviscid simulations at two different Mach numbers for both water and air as the medium. The C-MRG model is first demonstrated to predict the force on a stationary particle accurately and then extended to capture the force on a moving particle. Numerical complexities regarding the implementation of the C-MRG model are also discussed.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2024

Stroboscopic x-ray diffraction microscopy of dynamic strain in diamond thin-film bulk acoustic resonators for quantum control of nitrogen-vacancy centers

Bulk-mode acoustic waves in a crystalline material exert lattice strain through the thickness of the sample, which couples to the spin Hamiltonian of defect-based qubits such as the nitrogen-vacancy (N-V) center defect in diamond. This mechanism has previously been harnessed for unconventional quantum spin control, spin decoherence protection, and quantum sensing. Bulk-mode acoustic wave devices are also important in the microelectronics industry as microwave filters. A key challenge in both applications is a lack of appropriate operando microscopy tools for quantifying and visualizing gigahertz-frequency dynamic strain. Here, in this work, we directly image acoustic strain within N-V center-coupled diamond thin-film bulk acoustic wave resonators using stroboscopic scanning hard x-ray diffraction microscopy at the Advanced Photon Source. The far-field scattering patterns of the nanofocused x-ray diffraction encode strain information entirely through the illuminated thickness of the resonator. These patterns have a real-space spatial variation that is consistent with the bulk strain’s expected modal distribution and a momentum-space angular variation from which the strain amplitude can be quantitatively deduced. We also perform optical measurements of strain-driven Rabi precession of of the N-V center spin ensemble, providing an additional quantitative measurement of the strain amplitude. As a result, we directly measure one of the six N-V spin-stress coupling parameters, 𝑏 =2.73⁢(2) MHz/GPa, by correlating these measurements at the same spatial position and applied microwave power. Our results demonstrate a unique technique for directly imaging ac lattice strain in micromechanical structures and provide a direct measurement of a fundamental constant for the N-V center defect spin Hamiltonian.

acoustic techniques↗

DOE OSTI2026

Mechanism of the wurtzite to rocksalt phase transformation in cadmium sulfide single crystals shock compressed along the 𝑐-axis to elastic impact stresses of ∼ 5 GPa

Cadmium sulfide (CdS), which exhibits a wurzite (WZ) to rocksalt (RS) phase transformation at elevated stresses, is an ideal system to address the role of deformation on phase transformation mechanisms and kinetics. CdS has been shown to have very different elastic-inelastic behavior for shock propagation along the WZ 𝑐- and 𝑎-axes, and also exhibits significant differences in the time scale for the phase transformation when shocked along these different axes. As an important first step in examining the role of deformation in shock-induced phase transformations, here we present in situ, time-resolved x-ray diffraction (XRD) measurements in single-event, shock wave experiments on CdS single crystals shocked along the WZ 𝑐-axis to elastic impact stresses near or above ∼ 5 GPa, where a marked increase in the kinetics of this transformation has been reported. The XRD measurements are compared with forward diffraction simulations to evaluate different proposed phase transformation mechanisms and are shown to be consistent with a shearing mechanism that results in the RS [001] direction being aligned with the original WZ 𝑐-axis and the RS [110] direction being aligned with the original WZ 𝑎-axis. In order to reproduce all observed RS diffraction spots the forward diffraction simulations required three different RS crystalline domains, each with a [110] direction aligned with one of the three original WZ 𝑎-axes, and a significant mosaicity, particularly about the RS [001] direction (the direction of shock propagation). In conclusion, this large mosaicity is likely due to variations in the possible shearing mechanisms that connect the WZ and RS structures, which can create crystallites with up to ∼ ±10° of relative rotations about the RS [001] direction, as well as further rotation of these crystallites as they grow, merge, and coalesce.

Crystal structure↗

DOE OSTI2026

Nanoscale strain wave generation by a piezoelectric grating from polar vortices

Nanostructures formed by spontaneously broken symmetry have provided new ways to manipulate quantum states. Specifically, topological structures with periodic spatial ordering, such as polar vortices and skyrmions, can be ideal hosts for creating engineered responses in both spatial and frequency domains. So far, however, only a few examples of such hierarchical engineering have been reported in the literature. Here we demonstrate that the spatially modulated piezoelectric response of a polar vortex structure can create strain waves with a characteristic nanoscale wavefront. Using time-resolved pump–probe resonant X-ray scattering and diffraction measurements, coupled with dynamical phase-field simulations, we show that the piezoelectric modulation of the spontaneously formed polar vortex crystal functions as an acoustic diffraction grating. This system converts incoming laterally uniform strain waves into outgoing waves with a characteristic sub-terahertz frequency, driven by an intrinsic excitation of the polar vortex crystal. Moreover, our phase-field simulations suggest that the dynamic mechanical displacements exhibiting vortex textures are generated from both space- and time-varying piezoelectric responses. Our findings illustrate a new method for generating nanoscale strain waves with unique spatial textures by tuning the hierarchical order of polar topologies to engineer new collective modes, allowing for a wide range of control through the topological lattice.

ferroelectrics↗

DOE OSTI2024

Modeling stimulated Brillouin backscatter from outer-cone quads across multiple inertial confinement fusion hohlraum designs

Stimulated Brillouin scattering (SBS) is a potential risk for laser damage in the experiments carried out at the National Ignition Facility (NIF), and by altering the energy deposition pattern in hohlraums, it affects the symmetry of indirect-drive inertial confinement fusion implosions. We have surveyed backward SBS on outer-cone quads across NIF integrated hohlraums of various platforms numerically, using three-dimensional (3D) simulations with the backscatter code pF3D [Berger et al. Phys. Plasmas 5, 4337 (1998)] and ray-based gain calculations. Simulated reflected powers and energies, as well as the spectrum of reflected light all compare favorably with measurements. Ray-based calculations of exponential SBS amplification (“gain”), which assume a strongly damped plasma wave and steady-state response, are performed using a novel method that includes the 3D speckled field of the laser that drives SBS. This approach is useful for understanding qualitative differences between hohlraum designs and identifying regions susceptible to SBS within hohlraums. Quantitatively, gains are not found to correlate with SBS reflectivities in 3D, necessitating fully wave-based calculations that naturally include diffraction and various temporal dependencies.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2023

Static and dynamical properties of the spin-$\frac{5}{2}$ nearly ideal triangular lattice antiferromagnet $\mathrm{Ba_3}$ $\mathrm{MnSb_2}$ $\mathrm{O_9}$

Here, we study the ground state and spin excitations in Ba 3 MnSb 2 O 9 , an easy-plane S = 5/2 triangular lattice antiferromagnet. By combining single-crystal neutron scattering, electric spin resonance (ESR), and spin wave calculations, we determine the frustrated quasi-two-dimensional spin Hamiltonian parameters describing the material. While the material has a slight monoclinic structural distortion, which could allow for isosceles-triangular exchanges and biaxial anisotropy by symmetry, we observe no deviation from the behavior expected for spin waves in the in-plane $120$° state. Even the easy-plane anisotropy is so small that it can only be detected by ESR in our study. In conjunction with the quasi-two-dimensionality, our study establishes that Ba 3 MnSb 2 O 9 is a nearly ideal triangular lattice antiferromagnet with the quasiclassical spin S = 5/2, which suggests that it has the potential for an experimental study of Z- or Z 2 -vortex excitations.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2024

Electronic structure and magnetic tendencies of trilayer La 4 Ni 3 O 10 under pressure: Structural transition, molecular orbitals, and layer differentiation

Motivated by the recent observation of superconductivity in the pressurized trilayer Ruddlesden-Popper (RP) nickelate La 4 Ni 3 O 10 , we explore its structural, electronic, and magnetic properties as a function of hydrostatic pressure from first-principles calculations. We find that an orthorhombic (monoclinic)-to-tetragonal transition under pressure takes place concomitantly with the onset of superconductivity. The electronic structure of La 4 Ni 3 O 10 can be understood using a molecular trimer basis wherein n molecular subbands arise as the d z 2 orbitals hybridize strongly along the c axis within the trilayer. The magnetic tendencies indicate that the ground state at ambient pressure is formed by nonmagnetic inner planes and stripe-ordered outer planes that are antiferromagnetically coupled along the c axis, resulting in an unusual ↑, 0, ↓ stacking that is consistent with the spin density wave model previously suggested by neutron diffraction. Such a state is destabilized at the pressure where superconductivity arises. Despite the presence of d z 2 states at the Fermi level, the d x 2 –y 2 orbitals also play a key role in the electronic structure of La4Ni3O10. Finally, this active role of the d x 2 –y 2 states in the low-energy physics of the trilayer RP nickelate, together with the distinct electronic behavior of the inner and outer planes, resembles the physics of multilayer cuprates.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2025

Spin density wave and van Hove singularity in the kagome metal CeTi 3 Bi 4

Kagome metals with van Hove singularities near the Fermi level can host intriguing quantum phenomena such as chiral loop currents, electronic nematicity, and unconventional superconductivity. However, to our best knowledge, unconventional magnetic states driven by van Hove singularities–like spin-density waves–have not been observed experimentally in kagome metals. Here, we report the magnetic and electronic structure of the layered kagome metal CeTi 3 Bi 4 , where Ti kagome electronic structure interacts with a magnetic sublattice of Ce 3+ J eff = 1/2 moments. Neutron diffraction reveals an incommensurate spin-density wave ground state of the Ce 3+ moments, coexisting with commensurate antiferromagnetic order across most of the temperature-field phase diagram. The commensurate component is preferentially suppressed by thermal fluctuations and magnetic field, yielding a rich phase diagram involving an intermediate single-Q spin-density wave phase. First-principles calculations and angle-resolved photoemission spectroscopy identify van Hove singularities near the Fermi level, with the observed magnetic propagation vectors connecting their high density of states, strongly suggesting a van Hove singularity-assisted spin-density wave. These findings establish kagome metals LnTi 3 Bi 4 as a model platform where the characteristic electronic structure of the kagome lattice plays a pivotal role in magnetic order.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Effect of X-ray free-electron laser-induced shockwaves on haemoglobin microcrystals delivered in a liquid jet

X-ray free-electron lasers (XFELs) enable obtaining novel insights in structural biology. The recently available MHz repetition rate XFELs allow full data sets to be collected in shorter time and can also decrease sample consumption. However, the microsecond spacing of MHz XFEL pulses raises new challenges, including possible sample damage induced by shock waves that are launched by preceding pulses in the sample-carrying jet. We explored this matter with an X-ray-pump/X-ray-probe experiment employing haemoglobin microcrystals transported via a liquid jet into the XFEL beam. Diffraction data were collected using a shock-wave-free single-pulse scheme as well as the dual-pulse pump-probe scheme. The latter, relative to the former, reveals significant degradation of crystal hit rate, diffraction resolution and data quality. Crystal structures extracted from the two data sets also differ. Since our pump-probe attributes were chosen to emulate EuXFEL operation at its 4.5 MHz maximum pulse rate, this prompts concern about such data collection.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2025

X-ray diffraction strains in laser-ablated aluminum, nickel, sodium, and invar: Pressures to 475 GPa

Dynamically compressed materials in longitudinal waves are described by two physical models: hydrostatic pressure, with equal, normal, principal stresses or material uniaxially strained in the wave propagation direction. These models are disparate, so experimental comparisons and evaluations are important. Polycrystalline material in a state of hydrostatic pressure will have no eccentricity of x-ray-diffracted Debye–Scherrer rings. A general three-dimensional solution of Bragg diffracted x rays based on principal crystallographic strains in the compression wave was found. The distortion of x-ray diffraction beams has been used for strain measurements; the analysis developed incorporates a strained reciprocal lattice and the incident x-ray beam. Strain-distorted Polanyi surfaces form an annulus of compression with an ellipsoid of revolution in reciprocal space, which is intersected by Ewald's sphere for Bragg diffraction. The in situ measurements for strain describe nanosecond diffraction evaluated using two planes, (hkl) and (h′k′l′), both in the same crystallographic phase. Diffraction from Al, Ni, Na, and Invar quantifies the compression axial strains in these materials: The compression axial ratios are 0.65, 1.05, 0.88, and 1.58 at pressures of 291, 402, 409, and 367 GPa for the respective materials. Crystal structure transformations with homogeneous pressurized stresses, mandating equal normal strains, should not be anticipated to agree with heterogeneous, uniaxially strained, and sheared crystalline phases. Measurements support in-plane strains increasing with pressure, p , in fcc and hcp aluminum as ε 22 = −0.21 p /TPa.

Alloys↗

DOE OSTI2021

Fast attenuation of high-frequency acoustic waves in bicontinuous nanoporous gold

We studied the formation and attenuation of GHz elastic waves in free-standing nanoporous gold films by MeV ultrafast electron diffraction and finite element simulations. By tracing the evolution of the high frequency acoustic waves in time domain, we found that the bicontinuous nanoporous structure in nanoporous gold films results in three-dimensionally acoustic response with low coherence, leading to fast attenuation of the elastic waves in comparison with solid gold films. The morphologically dominated dynamics indicates the nanoporosity plays an important role in the high-frequency acoustic energy relaxation, which shines a light on the applications of dealloyed nanoporous materials in nanodevices and sensors as GHz and THz acoustic filters and dampers.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Scattering of Radio Frequency Waves by Density Filaments

The edge region and the scrape-off layer of magnetically confined fusion devices, like tokamaks and stellarators, are replete with turbulent plasma that is a mixture of coherent, blob or filament like, structures [1] and incoherent fluctuations [2]. The variation in the density due to turbulence can be comparable to or greater than the ambient density [2]. As part of an overall effort to optimize the efficiency of operation, radio frequency (RF) waves are commonly used for heating fusion plasmas and, in tokamaks, for generating plasma current needed for confinement and controlling instabilities. The RF waves are excited by antenna structures that are placed near the wall of a fusion device. In order to deliver energy and momentum to charged particles in the core of fusion plasmas, RF waves have to propagate through the turbulent plasma. In present fusion devices, the scrap-off layer and the edge plasma region is of the order of a few centimeters. In reactor type devices, like ITER, this region is expected to be of the order of tens of centimeters. Since the efficiency of operation of a fusion reactor is of prime importance, it is imperative that we understand the effect of turbulence on RF waves. The fluctuations in density lead to changes in the plasma permittivity. As in conventional electrodynamics, the propagation of RF waves through different dielectric media is subject to reflection, refraction, and diffraction. In this paper, we summarize our theoretical and computational studies on the propagation of RF waves through filamentary structures present in the scrape-off layer.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2020

Genesis of the periodic lattice distortions in the charge density wave state of 2 H- TaSe 2

Using high-energy x-ray diffraction and large-scale three-dimensonal structure modeling, we reveal the evolution of local lattice distortions in the archetypal charge density wave (CDW) system 2 H- TaSe 2 as it is cooled from its normal state above room temperature down to temperature where Ta atoms form a long-range ordered superstructure. In particular, we find that the structure is formed via a gradual in-plane clustering of Ta atoms exhibiting unusually short bonding distances already near room temperature, and not via a cooperative distortion of Ta atomic planes taking place at the critical ordering temperature. Our findings clarify the debated local symmetry and magnitude of the periodic lattice distortions in the CDW state of 2 H- TaSe 2 , and emphasize the role of locally correlated lattice distortions as a precursor of CDWs in low-dimensional solids. Further, we demonstrate an efficient experimental approach to study them.

36 MATERIALS SCIENCE↗