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At least 1,099 records · Page 61

Emergent symmetry in TbTe 3 revealed by ultrafast reflectivity under anisotropic strain

Here, we report ultrafast reflectivity measurements of the dynamics of the order parameter of the charge density wave (CDW) in TbTe 3 under anisotropic strain. We observe an increase in the frequency of the amplitude mode with increasing tensile strain along the a-axis (which drives the lattice into a > c, with a and c the lattice constants), and similar behavior for tensile strain along c (c > a). This suggests that both strains stabilize the corresponding CDW order and further support the near equivalence of the CDW phases oriented in a- and c-axis, in spite of the orthorhombic space group. The results were analyzed within the time-dependent Ginzburg–Landau framework, which agrees well with the reflectivity dynamics. Our study presents an ultrafast approach to assess the stability of phases and order parameter dynamics in strained systems.

Kim, Soyeun↗

Tandem bulk oxygen diffusion and surface reactions in reducible metal oxides control redox cycle dynamics

The interplay between bulk oxygen diffusion and surface reactions in reducible metal oxides is key in heterogeneous catalysts, but direct measurements of oxygen mobility, transient kinetics, and in situ spectroscopies have been lacking. Here, we reveal complex dynamic behavior of ceria-zirconia by H 2 using transient kinetics via mass spectrometry and in situ Raman and near-ambient pressure x-ray photoelectron spectroscopies. Molecular dynamics simulations with a machine learning potential delineate competitive oxygen diffusion mechanisms, with an optimal mobility at intermediate reductions. We expose a compensation between vacancy availability and lattice distortion at intermediate to high reductions and Frenkel defects at low reductions, underscoring a potential deficiency of 16 O/ 18 O exchange experiments in deducing oxygen mobility. Vacancies in proximity require electron localization on Ce atoms further away. The continuous replenishment of surface oxygen results in a varying reduction rate, with H 2 dissociation being the rate-limiting step. Multiscale transient simulations, consistent with experiments, indicate catalysts of potentially spatially varying oxidation states. The approach is broadly applicable to reducible oxide materials.

36 MATERIALS SCIENCE↗

Hysteretic Responses of Skyrmion Lattices to Electric Fields in Magnetoelectric Cu 2 OSeO 3

Electric field control of topologically nontrivial magnetic textures, such as skyrmions, provides a paradigm shift for future spintronics beyond current silicon-based technology. While significant progress has been made by X-ray and neutron scattering studies, direct observation of such nanoscale spin structures and their dynamics driven by external electric fields remains a challenge to understand underlying mechanisms and harness functionalities. Here, using Lorentz transmission electron microscopy combined with in situ electric and magnetic fields at liquid helium temperatures, we report the crystallographic-orientation dependent skyrmion responses to electric fields in thin slabs of magnetoelectric Cu 2 OSeO 3 . We show electric fields not only stabilize the hexagonally packed skyrmion lattices in the entire sample in a hysteretic manner but also induce the rotation of their reciprocal vector discretely by 30°. Furthermore, the nonvolatile and energy-efficient skyrmion-lattice control by electric fields demonstrated in this work provides an important foundation for designing skyrmion-based qubits and memory devices.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Thermalization of Gauge Theories from their Entanglement Spectrum

Using dual theories embedded into a larger unphysical Hilbert space along entanglement cuts, we study the entanglement structure of Z 2 lattice gauge theory in (2 + 1) spacetime dimensions. Here we demonstrate Li and Haldane’s conjecture, and show consistency of the entanglement Hamiltonian with the Bisognano-Wichmann theorem. Studying nonequilibrium dynamics after a quench, we provide an extensive description of thermalization in Z 2 gauge theory which proceeds in a characteristic sequence: Maximization of the Schmidt rank and spreading of level repulsion at early times, self-similar evolution with scaling coefficients α = 0.8 ± 0.2 and β = 0.0 ± 0.1 at intermediate times, and finally thermal saturation of the von Neumann entropy.

2-dimensional systems↗

Alkali-Metal Interlocking of 2D V 4 O 10 Sheets Defines Discretized Interlayer Shear Relationships

Low-dimensional materials manifest structural anisotropy, quantum confinement, and tightly bound excitonic states, which make them attractive building blocks that can be assembled within three-dimensional laterally stitched heterostructures, stacked van der Waals solids, and complex moiré superlattices. Ion intercalation in the galleries between layered materials provides a means of modifying interlayer separation and coupling, but it is also known to drive the shearing of the layers. In this article, we explore the distinct ligand coordination environments afforded by vanadyl oxygens of singular [V 4 O 10 ] sheets and examine how the size, polarizability, and stoichiometry of Group I cations sandwiched between such layers determine the interlocking of the sheets in stacked structures. Based on the topochemical insertion of alkali-metal ions into the layered λ-V 2 O 5 , we identify seven types of guest ion coordination sites discretized into four distinct regimes of interlayer shear in units of half octahedral widths. The coordination preferences of intercalated cations govern how they interlock 2D [V 4 O 10 ] sheets and engender specific shear conformations. We present evidence that static and dynamic disorder in guest ion arrangement modulate the magnetic structure of the intercalated compounds based on electrostatic polarization, localization of charge and spin density, and lattice distortion. The results illustrate the use of topochemical ion insertion to modulate stacking relationships and magnetic transition characteristics.

36 MATERIALS SCIENCE↗

Coherent helicity-dependent spin-phonon oscillations in the ferromagnetic van der Waals crystal CrI3

Abstract The discovery of two-dimensional systems hosting intrinsic magnetic order represents a seminal addition to the rich landscape of van der Waals materials. CrI 3 is an archetypal example, where the interdependence of structure and magnetism, along with strong light-matter interactions, provides a new platform to explore the optical control of magnetic and vibrational degrees of freedom at the nanoscale. However, the nature of magneto-structural coupling on its intrinsic ultrafast timescale remains a crucial open question. Here, we probe magnetic and vibrational dynamics in bulk CrI 3 using ultrafast optical spectroscopy, revealing spin-flip scattering-driven demagnetization and strong transient exchange-mediated interactions between lattice vibrations and spin oscillations. The latter yields a coherent spin-coupled phonon mode that is highly sensitive to the driving pulse’s helicity in the magnetically ordered phase. Our results elucidate the nature of ultrafast spin-lattice coupling in CrI 3 and highlight its potential for applications requiring high-speed control of magnetism at the nanoscale.

36 MATERIALS SCIENCE↗

Field-resolved observation of exciton coherence in a van der Waals magnet

The emergence of coherence among electronic quasiparticles underlies collective quantum phenomena from superconductivity to superradiance. In semiconductors, exciton coherence is generally thought to decay rapidly due to scattering and dephasing, limiting its persistence on ultrafast timescales. Here, in this work, we demonstrate a light-field-driven mechanism that creates and stabilizes exciton coherence in the layered antiferromagnet CrSBr. We directly record the coherent optical field emitted by excitons and track in real time how a deterministic phase, imprinted by the excitation laser, drives incoherent excitons to synchronize into a collective state. This ensemble remains phase coherent for more than 2 ps, whereas its resonance energy undergoes an ultrafast modulation mediated by spin and lattice interactions. The time-resolved field evolution indicates that the multiple peaks seen in conventional spectra originate from a single excitonic resonance subject to dynamic energy modulation. Our findings establish optical phase imprinting as a mechanism to control and sustain collective order in semiconducting magnets, bridging light-driven dynamics with excitonic and magnetic correlations in layered quantum materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Combined molecular and spin dynamics simulation of BCC iron with vacancy defects

Utilizing an atomistic computational model, which handles both translational and spin degrees of freedom, combined molecular and spin dynamics simulations have been performed to investigate the effect of vacancy defects on spin wave excitations in ferromagnetic iron. Fourier transforms of space- and time-displaced correlation functions yield the dynamic structure factor, providing characteristic frequencies and lifetimes of the spin wave modes. A comparison of the system with a 5% vacancy concentration with pure lattice data shows a decrease in frequency and a decrease in lifetime for all transverse spin wave excitations observed. In addition, the clearly defined transverse spin wave excitations are distorted with the introduction of vacancy defects, and we observe reduced excitation lifetimes due to increased magnon–magnon scattering. We observe further evidence of increased magnon–magnon scattering, as the peaks in the longitudinal spin wave spectrum become less distinct. Finally, similar impacts are observed in the vibrational subsystem, with a decrease in characteristic phonon frequency and flattening of lattice excitation signals due to vacancy defects.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Phase diagram of the anisotropic triangular lattice Hubbard model

In a recent study [Phys. Rev. X 10, 021042 (2020)], we showed using large-scale density matrix renormalization group (DMRG) simulations on infinite cylinders that the triangular lattice Hubbard model has a chiral spin liquid phase. In this work, we introduce hopping anisotropy in the model, making one of the three distinct bonds on the lattice stronger or weaker compared with the other two. We implement the anisotropy in two inequivalent ways, one which respects the mirror symmetry of the cylinder and one which breaks this symmetry. In the full range of anisotropy, from the square lattice to weakly coupled one-dimensional chains, we find a variety of phases. Near the isotropic limit we find the three phases identified in our previous work: metal, chiral spin liquid, and 120$^\circ$ spiral order; we note that a recent paper suggests the apparently metallic phase may actually be a Luther-Emery liquid, which would also be in agreement with our results. Furthermore, when one bond is weakened by a relatively small amount, the ground state quickly becomes the square lattice N\'{e}el order. When one bond is strengthened, the story is much less clear, with the phases that we find depending on the orientation of the anisotropy and on the cylinder circumference. While our work is to our knowledge the first DMRG study of the anisotropic triangular lattice Hubbard model, the overall phase diagram we find is broadly consistent with that found previously using other methods, such as variational Monte Carlo and dynamical mean field theory.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Additive Manufacturing of Controlled Porous Elastomeric Nanocomposites for Enhanced Sensing Function

Sensors manufactured using piezoresistive elastomeric nanocomposites have a wide range of applications in many fields such as structural health monitoring, robotics, and biomedical industries. Additive manufacturing of these sensors, achieved using Direct Ink Writing (DIW), has provided numerous advantages including increased sensitivity and the fabrication of complex geometry. However, solid sensors manufactured either additively or using conventional methods, display a greater level of hysteresis, especially at strains higher than 10%, which limits their sensitivity. The solid sensors also display a greater level of piezoresistive relaxation where the resistance change with time either in a static or dynamic loading environment. Porosity can be introduced in the form of varying infill patterns and densities to reduce bulk material effects. In this paper, a lattice structure with four infill densities are investigated, and the samples are printed using a grid infill pattern. The fabricated samples are characterized using a scanning electron microscope (SEM) to validate the microstructural features and layer bonding. The pressure-sensing capability of each sensor is investigated using cyclic compression loading at various strain levels. Sensing results show that an increase in sensitivity, as well as a decrease in hysteresis with an increase in porosity, compared to solid samples (100% in-fill). The highest porosity was measured to be 62.3% with a corresponding 112% increase in the gauge factor compared to the solid bulk. These results indicate that introducing porosity using DIW is a sensible strategy to improve the piezoresistive performance of nanocomposites and to allow for the tunability of sensing capacity in pressure sensors

Sukati, Musa↗

Prediction of Bi 2 Te 3 -Sb 2 Te 3 Interfacial Conductance and Superlattice Thermal Conductivity Using Molecular Dynamics Simulations

Bismuth telluride (Bi 2 Te 3 ) and its alloys with antimony telluride (Sb 2 Te 3 ) have long been considered to be the best room-temperature bulk thermoelectric (TE) materials. In recent decades, proof-of-concept demonstrations on Bi 2 Te 3 -Sb 2 Te 3 nanostructures have shown high TE performance due to reduction in lattice thermal conductivities. Particularly, ultra-low thermal conductivities have been observed in Bi 2 Te 3 -Sb 2 Te 3 1D superlattices, leading to thermoelectric figures of merit (ZT) as high as 2.4. In contrast, very few computational studies have been performed to provide insight into the phonon transport across these nanostructures. In this work, we use non-equilibrium molecular dynamics simulations with previously developed force fields to simulate thermal transport across Bi 2 Te 3 -Sb 2 Te 3 interfaces and superlattices. We first calculate the thermal conductance associated with a Bi 2 Te 3 -Sb 2 Te 3 interface across a temperature range of 200–400 K. Furthermore, the values are also compared with thermal conductances calculated by a modified Landauer transport formalism using phonon transmission coefficients obtained from the diffuse mismatch model. Our results show that inelastic scattering processes contribute to an increase in interfacial thermal conductance at higher temperatures. Finally, we calculate the thermal conductivities of Bi 2 Te 3 -Sb 2 Te 3 superlattices with varying period lengths from 2 to 18 nm. A minimum thermal conductivity of 0.27 W/mK is observed at a period length of 4 nm, which is attributed to the competition between incoherent and coherent phonon transport regimes. In comparison with previous experimental measurements in the literature, our results show good agreement with respect to the range of thermal conductivity values and the period length corresponding to the minimum superlattice thermal conductivity.

42 ENGINEERING↗

Orbital-Selective Instabilities and Spin Fluctuations at the Verge of Superconductivity in Interlayer-Expanded Iron Selenide

Understanding electron correlation-driven instabilities and their coupling to structural phases is essential for deciphering multiorbital pairing in unconventional superconductors. We investigate Li x (C 5 H 5 N) y Fe 2 Se 2 (x ∼ 0.6; y ∼ 0.7−0.9), a tetragonal β-FeSe intercalate with a superconducting transition temperature (T c = 39 K) closely tied to an expanded Fe-layer spacing (∼11.4 Å). High-resolution synchrotron Xray diffraction and core-level absorption spectroscopy reveal subtle lattice distortions on cooling without a symmetry-breaking transition. Instead, the material exhibits negative thermal expansion (NTE) in the two-dimensional Fe network below T S ∼ 70 K, and stiffening of local Se−Fe−Se bond dynamics near T c . The spatially incoherent rearrangement of FeSe 4 tetrahedra and the site-local fluctuations, signal reduced electron correlations compared to those of parent β-FeSe (T c = 8 K). Complementary X-ray emission spectroscopy, a fast local probe of Fe 3d valence states, detects persistent local Fe spin moments below T S , unlike quenching in related systems. These findings indicate that decoupling of Fe planes leads to an electronically driven lattice instability. The latter emerges as NTE induced from weak, orbital-selective localization of in-plane Fe 3d states rather than conventional transverse vibrations. Governed by Hund’s coupling, this selectivity permits coexistence of local spin fluctuations with itinerant d-electrons critical for enhancing T c . These results suggest that intercalation-driven d-orbital differentiation moderates electron correlations, providing a pathway to optimize the superconductivity in low-dimensional quantum materials.

36 MATERIALS SCIENCE↗

Building Durable Multimetallic Electrocatalysts from Intermetallic Seeds

When combined with earth-abundant metals, Pt-based alloy nanoparticles (NPs) can be cost-effective electrocatalysts. However, these NPs can experience leaching of non-noble-metal components under harsh electrocatalytic conditions. In this work, the Skrabalak group has demonstrated a novel NP construct in which Pt-based random alloy surfaces are stabilized against non-noble-metal leaching by their deposition onto intermetallic seeds. These core@shell NPs are highly durable electrocatalysts, with the ability to tune catalytic performance by the core@shell architecture, surface alloy composition, and NP shape. This versatility was demonstrated in a model system in which random alloy (ra-) PtM surfaces were deposited onto ordered intermetallic (i-) PdCu seeds using seed-mediated co-reduction (SMCR). In the initial demonstration, ra-PtCu shells were deposited on i-PdCu seeds, with these core@shell NPs exhibiting higher specific and mass activities for the oxygen reduction reaction (ORR) when compared to similarly sized ra-PtCu NPs. These NPs also showed outstanding durability, maintaining ~85% in specific activity after 5000 cycles. Characterization of the NPs after use revealed minimal loss of Cu. The activity enhancement was attributed to the strained surface that arises from the lattice mismatch between the intermetallic core and random alloy surface. The outstanding durability was attributed to the ordered structure of the intermetallic core. The origin of this durability enhancement was investigated by classical molecular dynamics simulations, where Pt atoms were found to have a lower potential energy when deposited on an intermetallic core than when deposited on a random alloy core. Also, ordering of Cu atoms at the core@shell interface appears to enhance the overall binding between the core and the shell materials. Inspired by this initial demonstration, SMCR has been used to achieve shells of different random alloy compositions, PtM (M = Ni, Co, Cu, or Fe). This advance is significant because ligand effects vary as a function of PtM identity and Pt/M ratio. These features also influence the degree of surface strain imparted from the lattice mismatch between the core and shell materials. Like the initial demonstration, standout features of these core@shell NPs were high durability and resistance to non-noble metal leaching. Moving forward, efforts have been directed toward integrating shape-control to this core@shell NP construct. This integration is motivated by the shape-dependent catalytic performance of NPs derived from the selective expression of specific facets. Considering the initial i-PdCu@ra-PtCu system, NPs with a cubic shape have been achieved by judicious selection of capping ligands during SMCR. Evaluation of these NPs as catalysts for the electrooxidation of formic acid found that the nanocubic shape enhances catalytic performance compared to similar core@shell NPs with a spherical morphology. We envision that SMCR can be applied to other NP systems to achieve highly durable catalysts as the syntheses of monodisperse and shape-controlled intermetallic seeds are advanced. This Account highlights the role of intermetallic cores in providing more durable electrocatalysts. More broadly, the versatility of SMCR is highlighted as a route to integrate architecture, alloy surfaces, and shape within one NP system, and how this achievement is inspiring new high-performance and robust catalysts is discussed.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Status of 22 GeV CEBAF Upgrade Using FFA Arcs

Jefferson Lab is exploring an upgrade to extend CEBAF’s energy to ~22 GeV within the existing tunnel by incorporating Fixed-Field Alternating-Gradient (FFA) arcs. In this scheme, the two lowest-energy electromagnetic arcs are removed, the remaining arcs are reassigned to lower energies, and a new pair of high-energy FFA arcs enables six additional recirculations using the existing SRF linacs. The non-scaling FFA lattice employs Halbach-derived permanent magnets with provisions for dipole, quadrupole, and higher-order components, offering large momentum acceptance and reduced operating cost. Implementing this concept requires updated linac optics, modifications to the remaining arcs, and a redesigned electromagnetic switchyard. Ongoing beam-dynamics studies address synchrotron-radiation–induced energy loss and emittance growth, along with strategies for their mitigation.

Ogur, S. [Thomas Jefferson National Accelerator Fa↗

Thermal conductance enhanced via inelastic phonon transport by atomic vacancies at Cu/Si interfaces

Understanding and controlling heat transfer across interfaces has become an important issue for the performance of micro- and nanoscale electronics, as well as achieving a high figure of merit for thermoelectrics. Intrinsic and extrinsic defects can have a significant impact on thermal transport in bulk materials and across interfaces, but the mechanism is not well understood. Here, nonequilibrium molecular dynamics simulations are used to determine the impact of interfacial atomic vacancies on thermal transport across a Cu/Si junction. In contrast to the reduction in thermal transport typically seen with bulk defects, we find that by introducing atomic vacancies at a concentration of 6.3% near the interface in either or both materials, the interfacial thermal conductance can be increased by up to 76%. By controlling the initial positions of the vacancies and keeping track of their movements and population, we find that interfacial thermal transport is dependent on temperature, vacancy concentration, and distribution, and a positive correlation between the conductance and point defect activities (extent of vacancy migration, rate of Frenkel defect creation and annihilation) is observed. Further calculations based on the phonon density of states and normal mode decomposition reveal that the increase in interfacial thermal conductance originates primarily from high-frequency phonons, supported by enhanced inelastic phonon transport which contributes to more than 60% of the increase. Our findings suggest a practical way to manipulate inelastic phonon conversion through the presence of defects, which provides an alternative perspective on improving thermal transport between materials with a large lattice mismatch.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Controlling Exsolution Dynamics in High‐Entropy Oxides for Highly Active and Selective Acetylene Semi‐Hydrogenation

Exsolution-derived catalysts feature robust metal–support interactions that enhance catalytic performance; yet achieving precise control over exsolution dynamics in multicomponent oxides remains challenging. In this study, we demonstrate that exsolution behavior in high-entropy oxides (HEOs) can be rationally tuned through coupled lattice- and valence-engineering to create a highly active and selective catalyst for acetylene semi-hydrogenation. Incorporation of Li + into a rock salt-structured HEO (LiNiMgCuZnCoO x and LiHEO) induces local lattice distortion, generates oxygen vacancies, and partially oxidizes Co sites from Co 2+ to Co 3+ , collectively modulating local charge redistribution. This strategy enables facilitated Cu nanoparticle exsolution and alters the exsolution sequence from Cu 0 > Ni 0 > Co 0 in pristine HEO to Cu 0 > Co 0 > Ni 0 in the LiHEO. The resulting catalyst via controlled exsolution exhibits superior activity and ethylene selectivity, outperforming state-of-the-art transition metal systems. This work establishes entropy-enabled lattice and valence engineering as a facile route to programmable exsolution for enhanced catalysis.

36 MATERIALS SCIENCE↗

Cryogenic mechanical behaviors of CrMnFeCoNi high-entropy alloy

The CrMnFeCoNi high-entropy alloy (HEA) exhibits higher yield strength, ultimate strength and ductility at lower temperature. To further clarify the effect of the testing temperature on microstructure evolution, in this study in-situ synchrotron-based high-energy X-ray diffraction tensile tests were carried out from 298 K down to 123 K. The enhanced yield strength of the alloy at cryogenic temperatures can be attributed to the greater lattice distortion prior to plastic deformation. Higher strain hardening rate leads to the simultaneously enhanced strength and ductility of the studied HEA below room temperature. Both dynamic Hall-Petch hardening (twinning) and dislocation hardening provide high work hardening capacity for this alloy during the plastic deformation at cryogenic temperatures. The increased dislocation density and nano-twins at cryogenic temperatures can be attributed to the decrease in the stacking fault energy as the deformation temperature decreases. These studies could provide an in-depth understanding for the strengthening mechanisms of the HEA in different temperature conditions and guide the exploration of HEAs with superb mechanical properties at cryogenic environments.

36 MATERIALS SCIENCE↗