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At least 541 records · Page 30

Immobilizing Pertechnetate in Ettringite via Sulfate Substitution

Until recently, a nuclear waste form did not exist for the immobilization and long-term storage of the anionic form of radionuclide technetium-99 (99Tc), pertechnetate (TcO 4 - ). Across international nuclear waste sites, the inability to capture TcO 4 - poses a threat to the local environment due to the anion’s long half-life and environmental mobility under environmentally oxic conditions. To combat this challenge, most waste forms would capture 99Tc using materials that reduce TcO 4 - to Tc(IV) species, e.g. 99Tc oxides or 99Tc sulfides. However, this is a short-lived solution unless reducing capacities can be regenerated to last over the long life expectancy of some nuclear waste forms (~10,000 years). In light of recent experimental observations gained from the development of cementitious waste forms and unconfirmed hypotheses from the literature, this work explores how ettringite, a common mineral formed in cementitious materials with demonstrated success in incorporating oxyanions, may be used to immobilize TcO 4 - directly and over the life-time of the waste form. Using batch precipitation experiments, solid phase characterization techniques, and ab initio molecular dynamics simulations, we demonstrate herein successful incorporation of TcO 4 - into ettringite via substitution for SO 4 2- within the ettringite crystal structure. Here, these results are first of their kind and confirm the hypothesis that ettringite acts as an immobilizing mineral within cementitious waste forms for the highly mobile TcO 4 - oxyanion, enhancing the overall performance of these waste forms over time.

36 MATERIALS SCIENCE↗

Toward Computation-Guided Design of Tunable Organic-Inorganic CdS Quantum Dot Binary Superlattices

Combining the advantages of structural programmability in sequence-defined biomimetic molecules and the controllable packing geometry in nanoparticle superlattices, we demonstrate a self-assembled organic-inorganic superlattice whose structure can be altered with the slightest change in the sequence of the organic counterpart. Here, oleate-coated CdS quantum dots (QDs) form a square-packed superlattice with a 1:1 molar equivalence of a di-block amphiphilic peptoid (Nbrpe6Dig) in chloroform. In contrast, no apparent structure is observed in the organic solvent alone. Based on theoretical evidence, we show that the assembly is a binary superlattice where both the CdS QDs and the peptoids serve as building blocks and further predict a correlation between the superlattice structure and the peptoid sequence. The computationally guided prediction is validated by experiments where superlattice transformation is observed with modified peptoids. The mechanism identified in our work inspires new ways to control and tune organic-inorganic hybrid nanomaterial self-assembly.

Qi, Xin↗

Molecular-resolution imaging of ice crystallized from liquid water by cryogenic liquid-cell TEM

Despite the ubiquity of ice, a molecular-resolution image of nanoscopic defects or microstructures in ice crystallized from liquid water has never been obtained. This is mainly due to the difficulties in preparing and preserving crystalline ice samples that can survive under high-resolution imaging conditions. Here, we report the stabilization and Å-resolution electron imaging of ice Ih crystallized from liquid water by developing cryogenic liquid-cell transmission electron microscopy (CRYOLIC-TEM). We combine lattice mapping with molecular dynamics simulations to reveal that ice formation is highly tolerant to nanoscale defects such as misoriented subdomains and trapped gas bubbles, which are stabilized by molecular-scale structural motifs. Importantly, bubble surfaces adopt low-energy nanofacets and create negligible strain fields in the surrounding crystal. These bubbles can dynamically nucleate, grow, migrate, dissolve, and coalesce under electron irradiation and be monitored in situ near a steady state. This work improves our understanding of water crystallization behaviors at a molecular spatial resolution.

Materials science↗

Temporally decoherent and spatially coherent vibrations in metal halide perovskites

The long carrier lifetime and defect tolerance in metal halide perovskites (MHPs) are major contributors to the superb performance of MHP optoelectronic devices. Large polarons were reported to be responsible for the long carrier lifetime. Yet microscopic mechanisms of the large polaron formation, including the so-called phonon melting, are still under debate. In this study, time-of-flight inelastic neutron scattering experiments and first-principles density-functional theory calculations were employed to investigate the lattice vibrations (or phonon dynamics) in methylammonium lead iodide, a prototypical example of MHPs. Our findings are that optical phonons lose temporal coherence gradually with increasing temperature which vanishes at the orthorhombic-to-tetragonal structural phase transition. Surprisingly, however, we found that the spatial coherence is still retained throughout the decoherence process. We argue that the temporally decoherent and spatially coherent vibrations contribute to the formation of large polarons in this metal halide perovskite.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Dimerization and spin decoupling in a two-leg Heisenberg ladder with frustrated trimer rungs

We study the antiferromagnetic spin-half Heisenberg ladder in the presence of an additional frustrating rung spin which is motivated and relevant also for the description of real two-dimensional materials such as the two-dimensional trimer magnet Ba 4 Ir 3 O 10 . We study the zero-temperature phase diagram, where we combine numerical and analytical methods into an overall consistent description. All numerical simulations are also accompanied by studies of the dynamical spin structure factor obtained via the density matrix renormalization group. Overall, we find in the regime of strong rung coupling a gapped dimerized phase related to competing symmetry sectors in Hilbert space that ultimately results in frustration-driven spin-Peierls transition. In the weak rung-coupling regime, the system is uniform, yet shows a gapped spinon continuum together with a sharp coherent low-energy branch which renders the system critical overall. In either case, the additional rung spin quickly get sidelined and nearly decouple in the regime when their bare coupling to the ladder is weakened

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Dynamic short-range correlation in photoinduced disorder phase transitions

Ultrafast photoexcitation can induce a nonequilibrium dynamic with electron-lattice interaction, offering an effective way to study photoinduced phase transitions (PIPTs) in solids. The issue that atomic displacements after photoexcitation belong to a coherent change or disordered process has become controversial in the PIPT community. Using real-time, time-dependent density functional theory (rt-TDDFT) simulations, we were able to obtained both the coherent and the disordered PIPTs (dimer dissociation) in IrTe 2 with different electronic occupations. More importantly, we found that in the disordered phase transition there exists a local correlation between different dimers regarding their dissociation status. We define these Ir-Ir dimers directly connected by Te atoms, including intralayer and vertically across the layers, as a group (group I). Other Ir-Ir dimers separated by five Ir atoms from Ir-Ir dimers in group I are divided into another group (group II). The dimers in the same group will dissociate in a correlated fashion; they either all dissociate or all do not dissociate. On the other hand, the dimers in neighboring groups will have an anticorrelation: If the dimers in one group dissociate, the dimers in the neighboring group tend not to be dissociated, and vice versa.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Magnetoelastic interactions in SrCu 2 (BO 3 ) 2 studied by Raman scattering experiments and first principles calculations

Dynamic and static crystal lattice properties of SrCu 2 (BO 3 ) 2 are studied by means of Raman scattering, magnetostriction, and thermal expansion measurements in magnetic fields to 45 T. Raman experiments versus temperature reveal that some phonon modes show an unusual behavior: their frequencies soften (modes at 200 and 450 cm –1 ) while others harden (modes at 385 and 478 cm –1 ) when decreasing the temperature below 15 K. Magneto-Raman experiments show that their field dependence correlates with their respective temperature dependencies; e.g., modes that are hardened with increasing temperature also harden with applied magnetic fields and modes that become softer with temperature also soften with applied fields. We use density functional theory to successfully model and compute the energies of these modes, classifying them into two types: pantograph (modes that soften when decreasing the temperature) and nonpantograph. We conclude that the former involves the modification of the intradimer exchange interaction J and the latter the interdimer J'. Lastly, dilatometry is used to correlate field-dependent Raman modes to the closing of the spin gap as well as fractional-magnetization stripe states M = 1/4 M s and M = 1/3 M s , where M s is the saturation magnetization.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Reentrant pinning, dynamic row reduction, and skyrmion accumulation for driven skyrmions in inhomogeneous pinning arrays

In this work, we examine the dynamics of skyrmions in systems with a region of strong pinning coexisting with a pin-free region, where the equilibrium state has a uniform skyrmion density. Under an applied drive, skyrmions accumulate in the pin-free region along the edge of the pinned region due to the skyrmion Hall effect. As the drive increases, a series of dynamical structural transitions occur in the flowing skyrmion lattice similar to those observed in the compression dynamics of crystals. These transitions correspond to reductions in the number of flowing rows of skyrmions due to the collective motion of the skyrmions into the pinned region, and they are accompanied by a series of steps in the velocity force curves leading to a negative differential conductivity. When the number of pinning sites is sufficiently large, a drive-induced pinning effect can occur in which the skyrmion Hall effect forces all of the skyrmions to enter the strongly pinned region. This reentrant pinning effect becomes more pronounced for increasing intrinsic skyrmion Hall angle and larger pinning sites.

36 MATERIALS SCIENCE↗

Progress in the development of the community Particle Accelerator Lattice Standard (PALS)

The Particle Accelerator Lattice Standard (PALS) is a community effort to create an open standard to promote lattice information exchange for particle accelerators. PALS development is a community-wide international effort involving accelerator physicists from multiple institutions. While it started as a lattice standard for beam dynamics simulations, it is now being extended to support other particle accelerator activities, in particular accelerator operation. With new accelerators that are becoming more complex, larger collaborations and the increasing imprint of artificial intelligence in all accelerator activities (from design to operation to workforce development), the imperative for a common, standardized accelerator ontology has been transitioning from “nice-to-have” to “must-have”. We will present the status of the project, its relations to other projects, including to two of the particle accelerator projects of the newly announced US DOE Genesis Mission: the Multi-Office Accelerator Team (MOAT) project and the Nuclear physics AI-Ready Accelerator Data (NARAD) project.

Brynes, A. [Science and Technology Facilities Coun↗

Modeling DWPF Hydrogen Gas Retention and Release

Savannah River Remediation (SRR) currently manages the risk for retained hydrogen in the Defense Waste Processing Facility (DWPF) vessels by implementing a Retained Hydrogen Program. The current program conservatively relies on bounding assumptions concerning gas release and retention to develop allowable vessel Q-times. SRR would like to establish more realistic inputs to the Retained Hydrogen Program. To address this need, SRNL conducted a literature search on work investigating the retention and release of gas from DWPF type slurries. The search revealed that the retained hydrogen is not released instantaneously upon the start of agitation, and that hydrogen gas could be released under quiescent, non-agitated, conditions. The literature search also identified a Lattice-Boltzmann computational fluid dynamics (CFD) software that could model and predict hydrogen release from DWPF vessels. SRR requested that Savannah River National Laboratory (SRNL) personnel pursue this software and focus the model for hydrogen gas retention and release to justify relaxing these conservative assumptions. This report documents the refinement of the CFD software model and application to show its ability to describe retained hydrogen release from DWPF vessels and relax the conservativisms in the Retained Hydrogen Program.

08 HYDROGEN↗

RECENT RESULTS AND OPPORTUNITIES AT THE IOTA FACILITY

The Integrable Optics Test Accelerator (IOTA) was recently commissioned as part of the Fermilab Accelerator Science and Technology (FAST) facility. The IOTA ring was briefly operated with electrons at 47 MeV followed by a 6-months run with 100 MeV electrons. The main goal of the first runwas to study beam dynamics in the integrable lattices with elliptical nonlinear magnets and in the quasi-integrable case with profiled octupole channel. The flexibility of the IOTA ring allowed a wide range of complementary studies, such as experiments with a single electron; studies of fluctuations in undulator radiation and operation with low emittance beams. Over the next year the proton injector will be installed and two runs carried out. One run will be dedicated to the refinement of nonlinear experiments and another will be dedicated to the proof-of-principle demonstration of Optical Stochastic Cooling.

43 PARTICLE ACCELERATORS↗

A Study on Computational Cost Reduction of Simulations of Phase-Change Material (PCM) Embedded Heat Exchangers

Thermal storage can be implemented using Phase-Change Materials (PCM), which absorb significant latent heat with a relatively small temperature change. PCM phase-change processes are transient and are driven by thermal diffusion and natural convection – the latter, especially for melting process. Modeling and simulation of PCM heat exchangers (HX’s) is typically computationally intensive due to the relatively complex time-dependent physics. Most of the PCM modeling work in the literature uses high-order modeling tools such as Computational Fluid Dynamics (CFD) and Lattice-Boltzmann Method (LBM). For design purposes, the existing PCM modeling approaches are not practical, limiting researchers in their ability to investigate new ideas and different PCM’s with faster turnarounds. This paper presents a study investigating the reduction of computational cost of PCM embedded HX’s CFD models by evaluating the feasibility of spatial reduction without losing accuracy. The analysis consists of comparing full and partial domain under full melting conditions. The subject of this study is a single straight tube with circular transverse fins in the vertical orientation, using PCM’s with 35oC nominal melting temperature. Different tube and fin dimensions are investigated. Results indicate that the reduced domain reproduces - in half the run time - the same behavior as the full domain since the buoyancy effects are localized and patterned. The outputs from the partial domain simulation were used to build a non-general correlation for the PCM heat transfer characteristics and demonstrated how it can be implemented in a Finite Control Volume Reduced Order Model (ROM). The ROM can accurately reproduce the CFD simulations at 4 to 5 orders of magnitude faster.

25 ENERGY STORAGE↗

Spin excitations in the kagome-lattice metallic antiferromagnet Fe 0.89 Co 0.11 Sn

Kagome-lattice materials have attracted tremendous interest due to the broad prospect for seeking superconductivity, quantum spin liquid states, and topological electronic structures. Among them, the transition-metal kagome lattices are high-profile objects for the combination of topological properties, rich magnetism, and multiple-orbital physics. Here we report an inelastic neutron scattering study on the spin dynamics of a kagome-lattice antiferromagnetic metal Fe 0.89 Co 0.11 Sn. Although the magnetic excitations can be observed up to ~250 meV, well-defined spin waves are only identified below ~90 meV and can be modeled using Heisenberg exchange with ferromagnetic in-plane nearest-neighbor coupling J 1 , in-plane next-nearest-neighbor coupling J 2 , and antiferromagnetic (AFM) interlayer coupling J c under linear spin-wave theory. Above ~90 meV, the spin waves enter the itinerant Stoner continuum and become highly damped particle-hole excitations. At the K point of the Brillouin zone, we reveal a possible band crossing of the spin wave, which indicates a potential Dirac magnon. Finally, our results uncover the evolution of the spin excitations from the planar AFM state to the axial AFM state in Fe 0.89 Co 0.11 Sn, solve the magnetic Hamiltonian for both states, and confirm the significant influence of the itinerant magnetism on the spin excitations.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Quantum Thermodynamics of Nonequilibrium Processes in Lattice Gauge Theories

A key objective in nuclear and high-energy physics is to describe nonequilibrium dynamics of matter, e.g., in the early Universe and in particle colliders, starting from the standard model of particle physics. Classical computing methods, via the framework of lattice gauge theory, have experienced limited success in this mission. Quantum simulation of lattice gauge theories holds promise for overcoming computational limitations. Because of local constraints (Gauss’s laws), lattice gauge theories have an intricate Hilbert-space structure. This structure complicates the definition of thermodynamic properties of systems coupled to reservoirs during equilibrium and nonequilibrium processes. We show how to define thermodynamic quantities such as work and heat using strong-coupling thermodynamics, a framework that has recently burgeoned within the field of quantum thermodynamics. Our definitions suit instantaneous quenches, simple nonequilibrium processes undertaken in quantum simulators. To illustrate our framework, we compute the work and heat exchanged during a quench in a Z 2 lattice gauge theory coupled to matter in 1+1 dimensions. Here, the thermodynamic quantities, as functions of the quench parameter, evidence a phase transition. For general thermal states, we derive a simple relation between a quantum many-body system’s entanglement Hamiltonian, measurable with quantum-information-processing tools, and the Hamiltonian of mean force, used to define strong-coupling thermodynamic quantities.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Ultrafast vibrational control of organohalide perovskite optoelectronic devices using vibrationally promoted electronic resonance

Vibrational control (VC) of photochemistry through the optical stimulation of structural dynamics is a nascent concept only recently demonstrated for model molecules in solution. Extending VC to state-of-the-art materials may lead to new applications and improved performance for optoelectronic devices. Metal halide perovskites are promising targets for VC due to their mechanical softness and the rich array of vibrational motions of both their inorganic and organic sublattices. Here, we demonstrate the ultrafast VC of FAPbBr 3 perovskite solar cells via intramolecular vibrations of the formamidinium cation using spectroscopic techniques based on vibrationally promoted electronic resonance. The observed short (~300 fs) time window of VC highlights the fast dynamics of coupling between the cation and inorganic sublattice. First-principles modelling reveals that this coupling is mediated by hydrogen bonds that modulate both lead halide lattice and electronic states. Cation dynamics modulating this coupling may suppress non-radiative recombination in perovskites, leading to photovoltaics with reduced voltage losses.

36 MATERIALS SCIENCE↗

Hierarchical excitations from correlated spin tetrahedra on the breathing pyrochlore lattice

The hierarchy of the coupling strengths in a physical system often engenders an effective model at low energies where the decoupled high-energy modes are integrated out. Here, using neutron scattering, we show that the spin excitations in the breathing pyrochlore lattice compound CuInCr 4 S 8 are hierarchical and can be approximated by an effective model of correlated tetrahedra at low energies. At higher energies, intratetrahedron excitations together with strong magnon-phonon couplings are observed, which suggests the possible role of the lattice degree of freedom in stabilizing the spin tetrahedra. Finally, our work illustrates the spin dynamics in CuInCr 4 S 8 and demonstrates a general effective-cluster approach to understand the dynamics on the breathing-type lattices.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Node Distortions in UiO-66 Inform Negative Thermal Expansion Mechanisms: Kinetic Effects, Frustration, and Lattice Hysteresis

In metal–organic frameworks (MOFs) the interplay between the dynamics of individual components and how these are constrained by the extended lattice can yield unusual emergent phenomena. For the archetypal Zr-MOF, UiO-66, we explore the cooperative dynamics of a Zr-node transformation that gives rise to negative thermal expansion (NTE). Here, using in situ synchrotron X-ray scattering, with powder diffraction and pair distribution function (PDF) analyses, we identify lattice hysteresis and a thermal ramp-rate-dependence of the thermal expansion. Specifically, kinetic trapping of distorted node states formed at high temperature, leads to broad variability in the apparent thermal expansion which ranges from large positive to large negative thermal expansion with coefficients of thermal expansion (CTE) from +45 to –80 × 10 –6 K –1 . Time-resolved relaxation studies at selected temperatures suggest that when equilibrated UiO-66 is intrinsically NTE, with a CTE of –35 × 10 –6 K –1 . Kinetic trapping of the node-distorted state following high temperature activation has broad implications for characterization and applications of these Zr-MOFs; the nonequilibrium node state depends on the thermal history of the sample with quench vs slow cooling likely to impact gas binding, pore volume, and accessible catalytic sites.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Dynamics of the collapse of a ferromagnetic skyrmion in a centrosymmetric lattice

We report time dependence of the size and chirality of a ferromagnetic skyrmion in a Heisenberg model with the magnetic field on a square lattice has been studied analytically and numerically. The lattice and the magnetic field generate strong time dependence of the skyrmion chirality. Due to nonlinearity, the lattice alone also generates strong intrinsic damping that leads to the skyrmion collapse via the emission of spin waves. In the absence of the magnetic field, the collapse is slow for a large skyrmion, but it becomes exponentially fast in the presence of the Landau-Lifshitz damping when the field is turned on. Magnons emitted by a collapsing skyrmion must have a discrete spectrum due to the quantization of the skyrmion magnetic moment.

2-dimensional systems↗