Dynamic Structure Factor Research Articles

Zero-point motion of liquid and solid hydrogen

We present an inelastic neutron scattering study of liquid and solid hydrogen carried out using the wide Angular Range Chopper Spectrometer at Oak Ridge National Laboratory. From the observed dynamic structure factor, we obtained empirical estimates of the molecular mean-squared displacement and average translational kinetic energy. We find that the former quantity increases with temperature, indicating that a combination of thermal and quantum effects is important near the liquid-solid phase transition, contrary to previous measurements. We also find that the kinetic energy drops dramatically on melting of the crystals, a consequence of the large increase in molar volume together with the Heisenberg indeterminacy principle. Our results are compared with quantum Monte Carlo simulations based on different model potentials. In general, there is good agreement between our findings and theoretical predictions based on the Silvera-Goldman and Buck potentials.

Spin dynamics of the generalized quantum spin compass chain

We calculate the dynamical spin structure factor of the generalized spin-$1/2$ compass spin chain using the density matrix renormalization group. The model, also known as the twisted Kitaev spin chain, was recently proposed to be relevant for the description of the spin chain compound CoNb$_2$O$_6$. It features bond-dependent interactions and interpolates between an Ising chain and a one-dimensional variant of Kitaev's honeycomb spin model. The structure factor, in turn, is found to interpolate from gapped and non-dispersive in the Ising limit to gapless with non-trivial continua in the Kitaev limit. In particular, the component of the structure factor perpendicular to the Ising directions changes abruptly at the Kitaev point into a dispersionless continuum due to the emergence of an extensive groundstate degeneracy. We show this continuum is consistent with analytical Jordan-Wigner results. We also discuss implications for future inelastic scattering experiments and applications to materials, particularly CoNb$_2$O$_6$.

Microscopic dynamics of liquid gallium

The coherent collective dynamics of liquid Gallium for the small wave vector range (3.25 nm−1 ≤ k ≤ 12.5 nm−1) at 315 K which is close to its melting point have been studied using modified microscopic theory. The computed results for the energy dependent spectra for the dynamical structure factor of the liquid Gallium sample show the variation quite close to the corresponding accurate experimental values obtained using coherent inelastic X-ray scattering. The characteristics of simple liquid metals are exhibited in the different graphs plotted.

Magnetic excitations, phase diagram, and order-by-disorder in the extended triangular-lattice Hubbard model

The dynamical structure factor is an important observable of quantum magnets but due to numerical and theoretical limitations, it remains a challenge to make predictions for Hubbard-like models beyond one dimension. In this work, we study the magnetic excitations of the triangular lattice Hubbard model including next-nearest-neighbor hopping. Starting from the expected ${120}^{\ensuremath{\circ}}$ and stripe magnetic orders, we compute the magnon spectra within a self-consistent random phase approximation. In the stripe phase, we generically find accidental zero modes related to a classical degeneracy known from the corresponding ${J}_{1}\text{\ensuremath{-}}{J}_{2}$ Heisenberg model. We extend the order-by-disorder mechanism to Hubbard systems and show how quantum fluctuations stabilize the stripe order. In addition, the frustration-induced condensation of magnon modes allows us to map out the entire phase diagram which is in remarkable agreement with recent numerical works. We discuss connections to experiments on triangular lattice compounds and the relation of our results to the proposed chiral spin liquid phase.

Applicability of the Generalized Stokes-Einstein Equation of Mode-Coupling Theory to Near-Critical Polyelectrolyte Complex Solutions.

We examine whether the mode-coupling theory of Kawasaki and Ferrell (KF) [Kawasaki, K. Kinetic Equations and Time Correlation Functions of Critical Fluctuations. Ann. Phys. 1970, 61 (1), 1-56; Ferrell, R. A. Decoupled-Mode Dynamical Scaling Theory of the Binary-Liquid Phase Transition. Phys. Rev. Lett. 1970, 24 (21), 1169-1172] can describe dynamic light scattering (DLS) measurements of the dynamic structure factor of near-critical polyelectrolyte complex (PC) solutions that have been previously shown to exhibit a theoretically unanticipated lower critical solution temperature type phase behavior, i.e., phase separation upon heating, and a conventional pattern of static critical properties (low angle scattering intensity and static correlation, ξs) as a function of reduced temperature. Good qualitative accord is observed between our DLS measurements and the KF theory. In particular, we observe that the collective diffusion coefficient Dc of the PC solutions obeys the generalized Stokes-Einstein equation (GSE), Dc = kBT/6πηξs, where ξs is specified from our previous measurements and where η is measured by capillary rheometry under the same thermodynamic conditions as in our previous study of these solutions, allowing for a no-free-parameter test of the GSE. We also find that even the wavevector (q)-dependent collective diffusion coefficient Dc(q), measured by varying the scattering angle in the DLS measurements over a large range, is also well-described by the mean-field version of the KF theory. We find it remarkable that the KF theory provides such a robust description of collective diffusion in these complex charged polyelectrolyte blends under near-critical conditions given that charge fluctuations and association of the polymers might be expected to lead to physical complications that would invalidate the standard model of uncharged fluid mixtures.

Numerical study of resonant inelastic x-ray scattering at the oxygen K edge in insulating cuprates

We investigate resonant inelastic X-ray scattering (RIXS) at the O $K$-edge in insulating cuprates by means of three methods: cluster perturbation theory (CPT), Hartree--Fock approximation (HFA) and exact diagonalization (ED) method. We consider the three-band Hubbard model and show the overall momentum-dependence of the Zhang--Rice singlet (ZRS) excitation and charge-transfer excitation by the CPT combining with the perturbation scheme. A comparison of the RIXS spectra calculated using CPT and HFA reveals different momentum-dependencies through the changes in the properties of the upper Hubbard band and the ZRS band. These findings are supported by analyses using the ED method on the RIXS spectra and dynamical charge structure factor.

Dynamics of fluctuating thin sheets under random forcing.

We study the dynamic structure factor of fluctuating elastic thin sheets subject to conservative (athermal) random forcing. In Steinbock etal. [Phys. Rev. Res. 4, 033096 (2022)2643-156410.1103/PhysRevResearch.4.033096] the static structure factor of such a sheet was studied. In this paper we recap the model developed there and investigate its dynamic properties. Using the self-consistent expansion, the time-dependent two-point function of the height profile is determined and found to decay exponentially in time. Despite strong nonlinear coupling, the decay rate of the dynamic structure factor is found to coincide with the effective coupling constant for the static properties, which suggests that the model under investigation exhibits certain quasilinear behavior. Confirmation of these results by numerical simulations is also presented.

Dynamic Amplification Factor Variation Analysis of a High-Speed Railway Bridge under Multiple Loading Cases

Long-span and wide railway bridges are loaded with various loading cases, and the structural dynamic amplification factor (DAF) corresponding to different loading cases has great variability. This study presents an approach to obtaining DAF under different loading cases. Then the approach is applied to the analyses of DAFs from long-term monitoring data. The usual values of vibration amplitude and DAF under eight single-train loading cases during long-term operation are analyzed, and the midspan amplitude and displacement DAF of the main girder under the typical two-vehicle intersection, three-train intersection, and four-train intersection loading cases are also investigated. The correlation between the DAF of the eight loading cases, the structural temperature, and the train speed under the single-train loading case is analyzed. The obtained results show that in the long-term operation, the vibration amplitude level and DAF level of the railway bridge are mainly related to the train loading case, and in 16-carriage loading cases, the DAF value is higher than that in eight-carriage loading cases in the same line. The vertical dynamic response of the midspan main girder under each working condition is small. Furthermore, depending on this evolution law, different traffic loading cases must be considered during the assessment of dynamic performance.

Structure and Dynamics in Liquid Iron at High Pressure and Temperature. A First Principles Study

AbstractWe have studied the evolution of structural and dynamic properties of liquid Fe as a function of pressure for 11 thermodynamic states close to the melting line. The pressure range considered goes from ambient pressure to 323 GPa, and the study has been carried out by using the ab‐initio molecular dynamics technique. The agreement between the calculated static structure and the available experimental data is very good, including details like an asymmetric second peak, which remains over most of the whole pressure range and suggests a significant local icosahedral short‐range order in the liquid. The dynamical structure is studied through the characteristics of the propagating density fluctuations and the associated longitudinal and transverse particle currents. The transverse dispersion relations expose two branches of modes for all pressures, whose range of appearance is analyzed and put in connection with the double‐peak structure of the Fourier spectra of velocity autocorrelation functions. We have also investigated the existence of fingerprints of transverse acoustic excitation modes in the dynamic structure factor for the high pressure states similar to those observed in the inelastic X‐ray scattering intensity data of liquid Fe at ambient pressure. The calculated electronic density of states shows that with increasing pressure there is a widening of the conduction band along with a decreasing significance of spin polarization. Finally, we also report results for transport coefficients like self‐diffusion, shear viscosity and adiabatic sound velocity, which are compared with the available experimental data.

Fredkin Staircase: An Integrable System with a Finite-Frequency Drude Peak

We introduce and explore an interacting integrable cellular automaton, the Fredkin staircase, that lies outside the existing classification of such automata, and has a structure that seems to lie beyond that of any existing Bethe-solvable model. The Fredkin staircase has two families of ballistically propagating quasiparticles, each with infinitely many species. Despite the presence of ballistic quasiparticles, charge transport is diffusive in the dc limit, albeit with a highly non-Gaussian dynamic structure factor. Remarkably, this model exhibits persistent temporal oscillations of the current, leading to a delta-function singularity (Drude peak) in the ac conductivity at nonzero frequency. We analytically construct an extensive set of operators that anticommute with the time-evolution operator; the existence of these operators both demonstrates the integrability of the model and allows us to lower bound the weight of this finite-frequency singularity.

Dynamic structure factor and excitation spectrum of the one‐component plasma: The case of weak to moderate magnetization

AbstractMagnetized plasmas are well known to exhibit a rich spectrum of collective modes. Here, we focus on the density modes in dense or cold plasmas, where strong coupling effects alter the mode spectrum known from traditional weakly coupled plasmas. In particular, we study the dynamic structure factor (DSF) of the magnetized one‐component plasma with molecular dynamics simulations. Extending our previous results (H. Kählert and M. Bonitz, Phys. Rev. Research 2022, 4, 013197), it is shown that Bernstein modes can be observed in the weakly magnetized regime, where they are found below the upper hybrid frequency, provided the coupling strength is sufficiently low. We investigate the DSF for a variety of different wave numbers and plasma parameters and show that even small magnetization can give rise to a strong zero‐frequency mode perpendicular to the magnetic field and change the dispersion as well as the damping of the upper hybrid mode.

Phonon dispersion curves in the type-I crystalline and molten clathrate compound Eu8Ga16Ge30

The dynamic structure factor , where Q and E are momentum and energy transfer, respectively, has been measured for liquid Eu8Ga16Ge30 (EGG), using inelastic x-ray scattering. The excitation energy of the longitudinal acoustic mode in the liquid was scaled to that in liquid Ba8Ga16Sn30 (BGS) with the effective mass. This result means that the local structure in both liquids are similar. The longitudinal acoustic excitation energy of type-I clathrate compound EGG disperses faster than that in the liquid, suggesting that the interatomic force is weakened on melting. The lower energy excitation was observed in both liquid EGG and liquid BGS. In comparison with the longitudinal phonon dispersion in crystalline clathrate compound EGG obtained by density functional theory-based calculations, the lower energy in the liquid was found to be near the optical mode energy. The result indicates that the lower energy mode arises from the relative motion between Eu and (Ga, Ge) atoms.

Quantum critical points, lines, and surfaces

In this paper we promote the idea of quantum critical lines ({\em inter alia} surfaces) as opposed to points. A quantum critical line obtains when criticality at zero temperature is extended over a continuum in a one-dimensional line. We base our ideas on a simple but exactly solved model introduced by one of the authors involving a one-dimensional quantum transverse field Ising model with added 3-spin interaction. While many of the ideas are quite general, there are other aspects that are not. In particular, a line of criticality with continuously varying exponents is not captured. However, the exact solvability of the model gives us considerable confidence in our results. Although the pure system is analytically exactly solved, the disorder case requires numerical analyses based on exact computation of the correlation function in the Pfaffian representation. The disorder case leads to dynamic structure factor as a function of frequency and wave vector. We expect that the model is experientally realizable and perhaps many other similar models will be found to explore quantum critical lines.

Dynamic structure factor of one-dimensional Fermi superfluid with spin-orbit coupling

We theoretically calculate the density dynamic structure factor of one-dimensional Fermi superfluid with Raman-type spin-orbit coupling, and analyze its main dynamical character during phase transition between Bardeen-Cooper-Schrieffer superfluid and topological superfluid. Our theoretical results display four kinds of single-particle excitations induced by the two-branch structure of the single-particle spectrum, and the cross single-particle excitation is much easier to see in the spin dynamic structure factor at a small transferred momentum. Also we find a new rotonlike collective mode emerges at a fixed transferred momentum $q\ensuremath{\simeq}2{k}_{F}$, and it only appears once the system enters the topological superfluid state. The occurrence of this rotonlike excitation is related to the switch of the global minimum in the single-particle spectrum from $k=0$ to $k\ensuremath{\simeq}2{k}_{F}$.

Superexchange Liquefaction of Strongly Correlated Lattice Dipolar Bosons.

We propose a mechanism for liquid formation in strongly correlated lattice systems. The mechanism is based on an interplay between long-range attraction and superexchange processes. As an example, we study dipolar bosons in one-dimensional optical lattices. We present a perturbative theory and validate it in comparison with full density-matrix renormalization group simulations for the energetic and structural properties of different phases of the system, i.e., self-bound Mott insulator, liquid, and gas. We analyze the nonequilibrium properties and calculate the dynamic structure factor. Its structure differs in compressible and insulating phases. In particular, the low-energy excitations in compressible phases are linear phonons. We extract the speed of sound and analyze its dependence on dipolar interaction and density. We show that it exhibits a nontrivial behavior owing to the breaking of Galilean invariance. We argue that an experimental detection of this previously unknown quantum liquid could provide a fingerprint of the superexchange process and open intriguing possibilities for investigating non-Galilean invariant liquids.

Understanding temperature-dependent SU(3) spin dynamics in the S = 1 antiferromagnet Ba2FeSi2O7

Quantum magnets admit more than one classical limit and N-level systems with strong single-ion anisotropy are expected to be described by a classical approximation based on SU(N) coherent states. Here we test this hypothesis by modeling finite temperature inelastic neutron scattering (INS) data of the effective spin-one antiferromagnet Ba2FeSi2O7. The measured dynamic structure factor is calculated with a generalized Landau-Lifshitz dynamics for SU(3) spins. Unlike the traditional classical limit based on SU(2) coherent states, the results obtained with classical SU(3) spins are in good agreement with the measured temperature dependent spectrum. The SU(3) approach developed here provides a general framework to understand the broad class of materials comprising weakly coupled antiferromagnetic dimers, trimers, or tetramers, and magnets with strong single-ion anisotropy.

The Migdal effect in semiconductors for dark matter with masses below ∼ 100 MeV

Dark matter scattering off a nucleus has a small probability of inducing an observable ionization through the inelastic excitation of an electron, called the Migdal effect. We use an effective field theory to extend the computation of the Migdal effect in semiconductors to regions of small momentum transfer to the nucleus, where the final state of the nucleus is no longer well described by a plane wave. Our analytical result can be fully quantified by the measurable dynamic structure factor of the semiconductor, which accounts for the vibrational degrees of freedom (phonons) in a crystal. We show that, due to the sum rules obeyed by the structure factor, the inclusive Migdal rate and the shape of the electron recoil spectrum is well captured by approximating the nuclei in the crystal as free ions; however, the exclusive differential rate with respect to energy depositions to the crystal depends on the phonon dynamics encoded in the dynamic structure function of the specific material. Our results now allow the Migdal effect in semiconductors to be evaluated even for the lightest dark matter candidates (mχ ≳ 1 MeV) that can kinematically excite electrons.

Self-diffusion coefficient and sound velocity of Fe-Ni-O fluid: Implications for the stratification of Earth's outer core

It is experimentally reported that the stratified layer atop Earth's outer core is hundreds of kilometers thick with a maximum sound velocity reduction of 0.3% relative to the preliminary reference Earth model. However, why the sound velocity atop the outer core is reduced remains theoretically unclear. In this paper, the Ni and vital light O in the outer core were both considered to have implications for the stratification of Earth's core, including the stratification thickness and the sound velocity profile. Ab initio molecular dynamics simulations were performed on the Fe-Ni-O fluid under the conditions of Earth's outer core, and the self-diffusion coefficients and ion-ion dynamic structure factors were calculated. The self-diffusion coefficient of O was calculated to be (19.56 ± 0.83) × 10−9 m2s−1 at the core-mantle boundary. Combining the diffusion equation with the time evolution of the O self-diffusion coefficient, the calculated stratification thickness at present is 194.7 km. The calculated ion-ion dynamic structural factors indicate that the sound velocity in the outmost outer core near the stratified layer is 7.86 km/s, which is lower than the preliminary reference Earth model values (∼8.05 km/s). These results show that Fe-Ni-O liquid atop the outer core featuring an appropriate thickness and a reduced sound velocity, thereby shedding light on the dynamic behavior of Earth's core.

Advanced Modeling and Simulation Methods for Evaluation of Thermal Neutron Scattering Materials

With the rise of interest in thermal neutron scattering data for advanced reactor, criticality safety, and shielding applications, new experimental data are required for evaluation of new materials or for re-evaluation (or validations) of previously evaluated materials. New experimental data are evaluated in a three-step process: (1) computing the phonon characteristics, (2) computing the dynamic structure factor (DSF) from the data, and (3) using the experimental setup to simulate the experimental data. All three steps have challenges, ranging from the need for a suffciently general material simulation code—a processing code that can compute the corresponding DSF—to having a detailed layout of the instrument/beamline/facility where the data were measured. Whereas phonon characteristics of materials can be computed using various methods (molecular dynamics, density functional theory, etc.), a high-fidelity computation of the DSF and the simulation of the experiment based on the DSF is vital to the accuracy of the evaluation. The latter two steps can be achieved by using the two corresponding code systems developed by instrument scientists at the Spallation Neutron Source (SNS) at Oak Ridge National Laboratory: (1) OCLIMAX, a program that calculates the dynamic structure factor from DFT and MD simulation results, and (2) MCViNE, a Monte Carlo neutron ray-tracing program designed to simulate neutron scattering experiments. Recently, polyethylene and yttrium hydride were measured at the Wide Angular-Range Chopper (ARCS) and SEQUOIA instrument stations of the SNS. These experiments are simulated using the density functional theory code, the Cambridge Serial Total Energy Package (CASTEP), to compute its phonon characteristics (eigenvalues/vectors and PDOS), which is then processed using OCLIMAX to yield the DSF, and finally the data at each instrument station are simulated by the MCViNE for comparison to the measured data for evaluation. For comparison to conventional evaluation methods, the scattering data processed from OCLIMAX are compared against those processed from the LEAPR module of NJOY, and the results from MCViNE simulations are compared against previously used simplified beamline models implemented in the Monte Carlo N-Particle (MCNP) code.

Electrical noise in electrolytes: a theoretical perspective.

Seemingly unrelated experiments such as electrolyte transport through nanotubes, nano-scale electrochemistry, NMR relaxometry and surface force balance measurements, all probe electrical fluctuations: of the electric current, the charge and polarization, the field gradient (for quadrupolar nuclei) and the coupled mass/charge densities. The fluctuations of such various observables arise from the same underlying microscopic dynamics of the ions and solvent molecules. In principle, the relevant length and time scales of these dynamics are encoded in the dynamic structure factors. However, modelling the latter for frequencies and wavevectors spanning many orders of magnitude remains a great challenge to interpret the experiments in terms of physical processes such as solvation dynamics, diffusion, electrostatic and hydrodynamic interactions between ions, interactions with solid surfaces, etc. Here, we highlight the central role of the charge-charge dynamic structure factor in the fluctuations of electrical observables in electrolytes and offer a unifying perspective over a variety of complementary experiments. We further analyze this quantity in the special case of an aqueous NaCl electrolyte, using simulations with explicit ions and an explicit or implicit solvent. We discuss the ability of the standard Poisson-Nernst-Planck theory to capture the simulation results, and how the predictions can be improved. We finally discuss the contributions of ions and water to the total charge fluctuations. This work illustrates an ongoing effort towards a comprehensive understanding of electrical fluctuations in bulk and confined electrolytes, in order to enable experimentalists to decipher the microscopic properties encoded in the measured electrical noise.