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All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

In situ electric field X-ray total scattering reveals composition-dependent electromechanical strain mechanisms in (1 − x )BiFe 2/8 Ti 3/8 Mg 3/8 O 3 – x PbTiO 3 ceramics

Ferroelectric materials find many applications in energy and aerospace industries. A major challenge for ferroelectric materials is maintaining their properties at elevated temperatures. The (1 − x )BiFe 2/8 Ti 3/8 Mg 3/8 O 3 – x PbTiO 3 (BFTM–xPT) ferroelectric solid solution is a promising candidate for high-temperature applications as it has a high piezoelectric response while also maintaining its ferroelectric phase until a high Curie temperature (T C ) of 650 °C. In this work, we investigate the piezoelectric mechanism in BFTM–xPT, a novel high-T C ferroelectric ceramic. To elucidate the origin of its enhanced piezoelectric performance, relative to other piezoceramics of similar T C , in situ electric field X-ray total scattering experiments were performed. Total scattering combines Bragg scattering (diffraction) and diffuse scattering (pair distribution function), providing insight on various length scales. With information spanning different length scales, extrinsic contributions (i.e., domain wall motion and interphase boundary motion) can be separated from intrinsic contributions (i.e., piezoelectric lattice strain). We show that, for compositions within the morphotropic phase boundary (MPB, x = 0.325), the piezoelectric response is dominated by intrinsic piezoelectric lattice strain, whereas outside the MPB (x = 0.375) the major component of the piezoelectric response is from extrinsic mechanisms including an electric-field-induced phase transition and tetragonal domain wall motion. This article reveals that the origin of piezoelectric response in BFTM–xPT is composition-dependent and shows that high-performance materials may also be located outside the MPB. These findings can help guide material design to optimize properties for specific applications.

Richtik, Brooke N. [University of Calgary, AB (Can↗
DOE OSTI2025

Non-invertible symmetries in finite-group gauge theory

We investigate the invertible and non-invertible symmetries of topological finite-group gauge theories in general spacetime dimensions, where the gauge group can be abelian or non-abelian. We focus in particular on the 0-form symmetry. The gapped domain walls that generate these symmetries are specified by boundary conditions for the gauge fields on either side of the wall. We investigate the fusion rules of these symmetries and their action on other topological defects including the Wilson lines, magnetic fluxes, and gapped boundaries. We illustrate these constructions with various novel examples, including non-invertible electric-magnetic duality symmetry in 3+1d \mathbb{Z}_2 ℤ 2 gauge theory, and non-invertible analogs of electric-magnetic duality symmetry in non-abelian finite-group gauge theories. In particular, we discover topological domain walls that obey Fibonacci fusion rules in 2+1d gauge theory with dihedral gauge group of order 8. We also generalize the Cheshire string defect to analogous defects of general codimensions and gauge groups and show that they form a closed fusion algebra.

Córdova, Clay↗
DOE OSTI2022

Dynamical phase-field model of coupled electronic and structural processes

Abstract Many functional and quantum materials derive their functionality from the responses of both their electronic and lattice subsystems to thermal, electric, and mechanical stimuli or light. Here we propose a dynamical phase-field model for predicting and modeling the dynamics of simultaneous electronic and structural processes and the accompanying mesoscale pattern evolution under static or ultrafast external stimuli. As an illustrative example of application, we study the transient dynamic response of ferroelectric domain walls excited by an ultrafast above-bandgap light pulse. We discover a two-stage relaxational electronic carrier evolution and a structural evolution containing multiple oscillational and relaxational components across picosecond to nanosecond timescales. The phase-field model offers a general theoretical framework which can be applied to a wide range of functional and quantum materials with interactive electronic and lattice orders and phase transitions to understand, predict, and manipulate their ultrafast dynamics and rich mesoscale evolution dynamics of domains, domain walls, and charges.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Strong increase in ultrasound attenuation below T c in Sr 2 RuO 4 : Possible evidence for domains

Recent experiments suggest that Sr 2 RuO 4 has a two-component superconducting order parameter (OP). A two-component OP has multiple degrees of freedom in the superconducting state that can result in low-energy collective modes or the formation of domain walls—a possibility that would explain a number of experimental observations including the smallness of the signature of time reversal symmetry breaking at T c and telegraph noise in critical current experiments. We use resonant ultrasound spectroscopy to perform ultrasound attenuation measurements across the superconducting T c of Sr 2 RuO 4 . We find that compressional sound attenuation increases by a factor of 7 immediately below T c , in sharp contrast with what is found in both conventional (s-wave) and high-T c (d-wave) superconductors. Our observations are most consistent with the presence of domain walls that separate different configurations of the superconducting OP. Here, the fact that we only observe an increase in sound attenuation for compressional strains, and not for shear strains, suggests an inhomogeneous superconducting state formed of two distinct, accidentally degenerate superconducting OPs that are not related to each other by symmetry. Whatever the mechanism, a factor of 7 increase in sound attenuation is a singular characteristic that must be reconciled with any potential theory of superconductivity in Sr 2 RuO 4 .

36 MATERIALS SCIENCE↗
DOE OSTI2026

Primordial black hole dark matter: A quantitative parameter sensitivity comparison across formation mechanisms and particle candidates

Primordial black holes (PBHs) in the asteroid-mass window ( 10 17 – 10 22 g ) can account for all of the dark matter without violating any observational constraint, yet are routinely dismissed as fine-tuned. I put that dismissal to the test by applying three complementary sensitivity measures uniformly across a broad landscape: three noninflationary PBH production mechanisms, six classes of inflationary PBH models, and seven particle dark matter benchmarks, all evaluated against the same observable target. Three distinct naturalness universality classes emerge, determined entirely by the analytic structure of the abundance map rather than by the nature of the dark matter candidate. Biased-domain-wall PBHs, in their least model-dependent (free- V b ) form, have the same low sensitivity, Δ = 4.5 , as off-resonance weakly interacting massive particles and freeze-in particles ( Δ = 2 ), a sensitivity that, because it is constant over the entire parameter space of the construction, also coincides trivially with its own Wilson-normalized average within that parameter space (Section Definition and conventions), an equivalence that concerns only the space over which Δ is computed and is not a naturalness statement about the construction as a whole; a further reduction to Δ = 2 is possible only under the additional, independently motivated but not required, assumption that the domain-wall bias is generated by Planck-suppressed operators; early matter-domination PBHs occupy an intermediate tier alongside coannihilating weakly interacting massive particles (WIMPs), unified by a structural identity in which the sensitivity measure equals the logarithm of the ratio of the formation scale to the matter–radiation equality scale; first-order phase transition PBHs, once the more accurate super-exponential collapse probability is used in place of the single-exponential approximation, instead belong to the same highly sensitive tier as resonant WIMP annihilation and single-field inflationary collapse, for a structurally distinct reason; single-field ultraslow-roll inflationary collapse is severely tuned for a distinct reason: a double exponential in which the power spectrum amplitude is itself exponentially sensitive to the inflaton potential coefficients, on top of the exponential collapse sensitivity of the abundance map. My main conclusion is that the claim that PBH dark matter is generically fine-tuned conflates the worst case with a landscape spanning every naturalness tier. The Barbieri-Giudice sensitivity computed here and the Wilson-normalized measure of Iovino and Riotto answer distinct and mutually consistent questions about the same construction, a distinction I clarify within the two-layer decomposition.

Profumo, Stefano [University of California, Santa ↗
DOE OSTI2024

Kaon mixing beyond the standard model with physical masses

We present nonperturbative results for beyond the standard model kaon mixing matrix elements in the isospin symmetric limit ( m u = m d ) of QCD, including a complete estimate of all dominant sources of systematic error. Our results are obtained from numerical simulations of lattice QCD with N f = 2 + 1 flavors of dynamical domain wall fermions. For the first time, these quantities are simulated directly at the physical pion mass m π ∼ 139 MeV for two different lattice spacings. We include data at three lattice spacings in the range a = 0.11 – 0.07 fm and with pion masses ranging from the physical value up to 450 MeV. Compared to our earlier work, we have added both direct calculations at physical quark masses and a third lattice spacing making the removal of discretization effects significantly more precise and eliminating the need for any significant mass extrapolation beyond the range of simulated data. We renormalize the lattice operators nonperturbatively using RI-SMOM off-shell schemes. These schemes eliminate the need to model and subtract nonperturbative pion poles that arises in the RI-MOM scheme and, since the calculations are performed with domain wall fermions, the unphysical mixing between chirality sectors is suppressed. Our results for the bag parameters in the MS ¯ scheme at 3 GeV are B K ≡ B 1 = 0.5240 ( 17 ) ( 54 ) , B 2 = 0.4794 ( 25 ) ( 35 ) , B 3 = 0.746 ( 13 ) ( 17 ) , B 4 = 0.897 ( 02 ) ( 10 ) and B 5 = 0.6882 ( 78 ) ( 94 ) , where the first error is from lattice uncertainties and the second is the uncertainty due to the perturbative matching to MS ¯ . Published by the American Physical Society 2024

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

Axion Mass Prediction from Adaptive Mesh Refinement Cosmological Lattice Simulations

The quantum chromodynamics (QCD) axion arises as the pseudo-Goldstone mode of a spontaneously broken Abelian Peccei-Quinn (PQ) symmetry. If the scale of PQ symmetry breaking occurs below the inflationary reheat temperature and the domain wall number is unity, then there is a unique axion mass that gives the observed dark matter (DM) abundance. Computing this mass has been the subject of intensive numerical simulations for decades since the mass prediction informs laboratory experiments. Axion strings develop below the PQ symmetry-breaking temperature, and as the string network evolves, it emits axions that go on to become the DM. A key ingredient in the axion mass prediction is the spectral index of axion radiation emitted by the axion strings. We compute this index in this Letter using the most precise and accurate large-scale simulations to date of the axion-string network leveraging adaptive mesh refinement to achieve the precision that would, otherwise, require a static lattice with 262,144 3 lattice sites. We find a scale-invariant axion radiation spectrum to within 1% precision and find no evidence that the spectral index of radiation evolves with time. Accounting for axion production from strings prior to the QCD phase transition leads us to predict that the axion mass should be approximately 𝑚 𝑎 ∈ (45, 65) μ ⁢eV. However, we provide preliminary evidence that axions are produced in greater quantities from the string-domain-wall network collapse during the QCD phase transition, potentially increasing the mass prediction to as much as 300 μ ⁢eV.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

The LISE package: solvers for static and time-dependent superfluid local density approximation equations in three dimensions

Nuclear implementation of the density functional theory (DFT) is at present the only microscopic framework applicable to the whole nuclear landscape. The extension of DFT to superfluid systems in the spirit of the Kohn-Sham approach, the superfluid local density approximation (SLDA) and its extension to time-dependent situations, time-dependent superfluid local density ap- proximation (TDSLDA), have been extensively used to describe various static and dynamical problems in nuclear physics, neutron star crust, and cold atom systems. In this paper, we present the codes that solve the static and time-dependent SLDA equations in three-dimensional coordinate space without any symmetry restriction. These codes are fully parallelized with the message passing interface (MPI) library and take advantage of graphic processing units (GPU) for accelerating execution. The dynamic codes have checkpoint/restart capabilities and for initial conditions one can use any generalized Slater determinant type of wave function. The code can describe a large number of physical problems: nuclear fission, collisions of heavy ions, the interaction of quantized vor- tices with nuclei in the nuclear star crust, excitation of superfluid fermion systems by time dependent external fields, quantum shock waves, domain wall generation and propagation, the dynamics of the Anderson-Bogoliubov-Higgs mode, dynamics of fragmented condensates, vortex rings dynamics, generation and dynamics of quantized vortices, their crossing and recombinations and the incipient phases of quantum turbulence.

Jin, Shi↗
DOE OSTI2021

Direct observation of nanoscale dynamics of ferroelectric degradation

Failure of polarization reversal, i.e., ferroelectric degradation, induced by cyclic electric loadings in ferroelectric materials, has been a long-standing challenge that negatively impacts the application of ferroelectrics in devices where reliability is critical. It is generally believed that space charges or injected charges dominate the ferroelectric degradation. However, the physics behind the phenomenon remains unclear. Here, using in-situ biasing transmission electron microscopy, we discover change of charge distribution in thin ferroelectrics during cyclic electric loadings. Charge accumulation at domain walls is the main reason of the formation of c domains, which are less responsive to the applied electric field. The rapid growth of the frozen c domains leads to the ferroelectric degradation. This finding gives insights into the nature of ferroelectric degradation in nanodevices, and reveals the role of the injected charges in polarization reversal.

42 ENGINEERING↗
DOE OSTI2025

Shape Anisotropy-Dependent Leaking in Magnetic Neurons for Bio-Mimetic Neuromorphic Computing

Spiking neural networks seek to emulate biological computation through interconnected artificial neuron and synapse devices. Spintronic neurons can leverage magnetization physics to mimic biological neuron functions, such as integration tied to magnetic domain wall (DW) propagation in a patterned nanotrack and firing tied to the resistance change of a magnetic tunnel junction (MTJ), captured in the domain wall-magnetic tunnel junction (DW-MTJ) device. Leaking, relaxation of a neuron when it is not under stimulation, is also predicted to be implemented based on DW drift as a DW relaxes to a low energy position, but it has not been well explored or demonstrated in device prototypes. Here, in this work, we study DW-MTJ artificial neurons capable of leaky integrate-and-fire (LIF) behavior and demonstrate geometry-dependent leaking dynamics that results in repeatable, tunable LIF operation. Studying the behavior of five different device designs, we show tuning the geometry, stimulating fields and currents, and location of electrical contacts results in a wide range of neuron behavior. Additionally, implementation of an asymmetric notch allows for nonlinear pinning which increased expressivity without sacrificing leaking. The measured behavior is implemented in a simulated spiking neural network that outperforms a 1D model of continuous DW motion and approaches the performance of an ideal LIF activation function. The results show that the analog LIF capability of DW-MTJ neurons combines many desirable neuron functions into a single device, which can result in varied forms of multifunctional neuromorphic computing.

42 ENGINEERING↗
DOE OSTI2023

Sub‐Nanosecond Reconfiguration of Ferroelectric Domains in Bismuth Ferrite

Abstract Domain switching is crucial for achieving desired functions in ferroic materials that are used in various applications. Fast control of domains at sub‐nanosecond timescales remains a challenge despite its potential for high‐speed operation in random‐access memories, photonic, and nanoelectronic devices. Here, ultrafast laser excitation is shown to transiently melt and reconfigure ferroelectric stripe domains in multiferroic bismuth ferrite on a timescale faster than 100 picoseconds. This dynamic behavior is visualized by picosecond‐ and nanometer‐resolved X‐ray diffraction and time‐resolved X‐ray diffuse scattering. The disordering of stripe domains is attributed to the screening of depolarization fields by photogenerated carriers resulting in the formation of charged domain walls, as supported by phase‐field simulations. Furthermore, the recovery of disordered domains exhibits subdiffusive growth on nanosecond timescales, with a non‐equilibrium domain velocity reaching up to 10 m s −1 . These findings present a new approach to image and manipulate ferroelectric domains on sub‐nanosecond timescales, which can be further extended into other complex photoferroic systems to modulate their electronic, optical, and magnetic properties beyond gigahertz frequencies. This approach could pave the way for high‐speed ferroelectric data storage and computing, and, more broadly, defines new approaches for visualizing the non‐equilibrium dynamics of heterogeneous and disordered materials.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Phase-field simulation of domain size effect on dielectric and piezoelectric responses in K 0.5 Na 0.5 NbO 3 epitaxial thin films with superdomain structures

Size effects of mesoscale ferroelectric domains on the macroscopic dielectric and piezoelectric responses in domain-engineered bulk piezocrystals have been extensively studied for more than two decades. However, less is known about the domain size effects in ferroelectric epitaxial thin films, especially for films consisting of low-symmetry ferroelectric phases and exhibits hierarchical superdomain structures. Herein, using phase-field simulations, we systemically evaluate the effective out-of-plane dielectric and piezoelectric coefficients, κ$^{*}_{33}$ and d$^{*}_{33}$, as a function of the domain periods for two types of superdomain structures in ferroelectric K 0.5 Na 0.5 NbO 3 epitaxial thin films. In one type of the superdomain structures, we find that more than 70% increase of κ$^{*}_{33}$ and nearly 20% increase of d$^{*}_{33}$ can be achieved by tuning the domain period by a few tens of nanometers. Dissimilar behaviors are found when the domain period varies along different lateral directions, suggesting anisotropic domain size effects in thin films. By analyzing the local dielectric and piezoelectric responses from each domain variants and domain walls, we reveal that the domain size effect is governed by the variation of out-of-plane polarization inside the domains. Moreover, we also demonstrate enhanced domain size effects by modulating the misfit strains and temperature to approach the polymorphic phase boundaries, suggesting tunability of the size effect by doping and strain engineering. Furthermore, our results reveal multimodal domain size dependence of dielectric and piezoelectric responses in low-symmetry ferroelectric epitaxial thin films, implying that domain size engineering can be used to tune macroscopic properties of thin-film ferroelectrics, similar to their bulk counterparts.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Spontaneous Asymmetry of Chiral Magnetic Domains Within a Magnetic Field

Abstract Chiral magnetic domains are topological spin textures in which the Dzyaloshinskii–Moriya interaction assigns a given chirality to the domain walls. Notably, despite rapid progress in chiral magnetic research, one fundamental issue that remains unclear is how the chirality of chiral magnetic domains change as a magnetic field deforms the spin texture. Using spin‐polarized low energy electron microscopy, the evolution of Fe/Ni chiral magnetic stripe domains are investigated in single‐crystalline Fe/Ni/Cu/Co/Cu(001) multilayers in which the interlayer magnetic coupling between the Co and Fe/Ni films serves as an in‐plane magnetic field. Contrary to theoretical works, it is found that the chirality of the Néel walls results in a parallel alignment of the magnetic stripes with the in‐plane magnetic field direction. The transformation of chiral Néel walls into achiral Bloch walls can be precisely controlled by tuning the Cu spacer layer thickness. In addition, the domain wall exhibits a spontaneous asymmetry within the in‐plane magnetic field, leading to an unbalanced chirality between the left‐handed and right‐handed Bloch walls. These new results foster a better understanding of the chiral domain properties within a magnetic field.

Li, Qian↗
DOE OSTI2021

Dynamic Symmetry Breaking in Chiral Magnetic Systems

The Dzyaloshinskii–Moriya interaction (DMI) in magnetic systems stabilizes spin textures with preferred chirality, applicable to next-generation memory and computing architectures. In perpendicularly magnetized heavy-metal/ferromagnet films, the interfacial DMI originating from structural inversion asymmetry and strong spin-orbit coupling favors chiral Néel-type domain walls (DWs) whose energetics and mobility remain at issue. Thus, a new effect is characterized in which domains expand unidirectionally in response to a combination of out-of-plane and in-plane magnetic fields, with the growth direction controlled by the in-plane field strength. These growth directionalities and symmetries with applied fields cannot be understood from static treatments alone. The authors theoretically demonstrate that perpendicular field torques stabilize steady-state magnetization profiles highly asymmetric in elastic energy, resulting in a dynamic symmetry breaking consistent with the experimental findings. This phenomenon sheds light on the mechanisms governing the dynamics of Néel-type DWs and expands the utility of field-driven DW motion to probe and control chiral DWs.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Terahertz-field activation of polar skyrons

Unraveling collective modes arising from coupled degrees of freedom is crucial for understanding complex interactions in solids and developing new functionalities. Unique collective behaviors emerge when two degrees of freedom, ordered on distinct length scales, interact. Polar skyrmions, three-dimensional electric polarization textures in ferroelectric superlattices, disrupt the lattice continuity at the nanometer scale with nontrivial topology, leading to previously unexplored collective modes. Here, using terahertz-field excitation and femtosecond x-ray diffraction, we discover subterahertz collective modes, dubbed “skyrons”, which appear as swirling patterns of atomic displacements functioning as atomic-scale gearsets. The key to activating skyrons is the use of the THz field that couples primarily to skyrmion domain walls. Momentum-resolved time-domain measurements of diffuse scattering reveal an avoided crossing in the dispersion relation of skyrons. Atomistic simulations and dynamical phase-field modeling provide microscopic insights into the three-dimensional crystallographic and polarization dynamics. The amplitude and dispersion of skyrons are demonstrated to be controlled by sample temperature and electric-field bias. The discovery of skyrons and their coupling with terahertz fields opens avenues for ultrafast control of topological polar structures.

ferroelectrics↗
DOE OSTI2020

Scaling behavior of low-temperature orthorhombic domains in the prototypical high-temperature superconductor La 1.875 Ba 0.125 CuO 4

Structural symmetry breaking and recovery in condensed-matter systems are closely related to exotic physical properties such as superconductivity (SC), magnetism, spin density waves, and charge density waves (CDWs). The interplay between different order parameters is intricate and often subject to intense debate, as in the case of CDW order and superconductivity. In La 1.875 Ba 0.125 CuO 4 (LBCO), the low-temperature structural domain walls are hypothesized as nanometer-scale pinning sites for the CDWs. Coherent x-ray diffraction techniques have been employed here to visualize the domain structures associated with these symmetry changes directly during phase transition. We have pushed Bragg coherent diffractive imaging (BCDI) into the cryogenic regime where most phase transitions in quantum materials reside. Utilizing BCDI, we image the structural evolution of LBCO microcrystal samples during the high-temperature tetragonal to low-temperature orthorhombic (LTO) phase transition. Our results show the formation of LTO domains close to the transition temperature and how the domain size decreases with temperature. In conclusion, the number of domains follows the secondary order parameter (or orthorhombic strain) measurement with a critical exponent that is consistent with the three-dimensional universality class.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗