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Results for “specific phase transitions”
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Magnetic structure and properties of the compositionally complex perovskite (Y 0.2 La 0.2 Pr 0.2 Nd 0.2 Tb 0.2 )MnO 3
Large configurational disorder in compositionally complex ceramics can lead to unique functional properties that deviate from traditional rules of alloy mixing. In recent years, compositionally complex oxides (CCOs) have shown intriguing magnetic behavior including long-range order, enhanced magnetic exchange couplings, and mixed phase magnetic structures. This work focuses on how large local spin disorder affects magnetic ordering in a CCO. Specifically, we investigated the A-site alloyed perovskite, (Y 0.2 La 0.2 Pr 0.2 Nd 0.2 Tb 0.2 )MnO 3 , or (5A)MnO 3 , using a combination of bulk magnetometry, synchrotron X-ray diffraction, and temperature-dependent neutron diffraction. The five A-site ions have an average spin and ionic radius nearly equal to that of Nd 3+ ions, which minimizes structural distortions and allows for an understanding of the local spin disorder effects through a direct comparison with NdMnO 3 . Our magnetometry data show that (5A)MnO 3 exhibits two distinct phase transitions associated with the A-site and B-site sublattices, as seen in NdMnO 3 , as well as the presence of domain pinning and exchange bias at low temperature, suggesting a mixed phase magnetic ground state, as seen in other magnetic CCOs. Neutron powder diffraction shows clear long-range antiferromagnetic ordering below 67 K and refines to a Pn'ma' magnetic structure at low temperature, in excellent agreement with the well-studied behavior of NdMnO 3 . The two most notable differences in (5A)MnO 3 magnetism apparent from our data are a slight suppression of the B-site ordering temperature, which is explained by a smaller Mn–O–Mn bond angle in (5A)MnO 3 than NdMnO 3 , and the presence of a magnetic susceptibility transition above the B-site ordering, which could indicate the formation of a cluster glass but requires further study. Finally, this work demonstrates a general method of isolated investigation of size and spin disorder in CCOs and motivates future work using local structure probes to better understand the effects of nanoscale clustering and local spin disorder in magnetic CCOs.
Anomalous Ferromagnetic Behavior in Orthorhombic Li 3 Co 2 SbO 6
Monoclinic Li 3 Co 2 SbO 6 has been proposed as a Kitaev spin liquid candidate and investigated intensively, whereas the properties of its polymorph, the orthorhombic phase, are less known. In this work, we report the magnetic properties of orthorhombic Li 3 Co 2 SbO 6 as revealed by dc and ac magnetic susceptibility, muon spin relaxation (μSR), and neutron diffraction measurements. Successive magnetic transitions at 115, 89, and 71 K were observed in the low-field dc susceptibility measurements. The transitions below T N (115 K) are suppressed at higher applied fields. However, zero-field ac susceptibility measurements reveal distinct frequency-independent transitions at about 114, 107, 97, 79, and 71 K. A long-range magnetic ordered state was confirmed by specific heat, μSR, and neutron diffraction measurements, all indicating a single transition at about 115 K. The discrepancy between different measurements is attributed to possible stacking faults and/or local disorders of the ferromagnetic zigzag chains, resulting in ferromagnetic boundaries within the overall antiferromagnetic matrix.
Laser-Induced Trapping of Metastable Amorphous AlO x /C (2.5 < x ≤ 3.5) Nanocomposites: Implications for Use as Solid Phase Gas Generators
The synthesis of kinetically "frozen" metastable nanostructures remains elusive. This limitation has severely restricted the current paradigms in materials discovery. We overcame this challenge by phase-stabilizing unusually hyperoxidized and metastable amorphous aluminum oxide (a-AlO x ; 2.5 < x ≤ 3.5) nanostructures. Specifically, we employed laser ablation synthesis in solution (LASiS) as a one-pot nonequilibrium technique to achieve this pivotal advancement. Structural and compositional characterizations of the as-synthesized material reveal highly disordered a-AlO x nanoparticles that are remarkably stabilized by interfacial monolayers of ordered carbon atoms. Both structure and chemical composition were confirmed with disparate characterization methods at different length scales. The nanoparticles of sizes less than10 nm were stable even at elevated temperatures. Only at temperatures higher than 750 °C do the a-AlO x structures undergo a solid-solid phase transition that culminates in the formation of stable α-Al 2 O 3 while releasing excess trapped gases. In conclusion, such disruptive materials can find applications in emerging technologies seeking metastable phase-change materials for solid phase gas generators, batteries, neuromorphic computing, and energetic additives.
Fracture of PC and PMMA cylinders in the Taylor tests
The present paper analyzes failure observed in polymer rods collided with a steel anvil under the Taylor cylinder impact experiments. The experimental and numerical analysis demonstrates that association of the failure patterns with the loading mode depends on the rod material. Two materials are considered in the paper, specifically, polymethylmethacrylate (PMMA) and polycarbonate (PC). Damage in PMMA rods at the Taylor tests is shown to be dominated by the shear load resulting in plastic deformation. In contrast, the major mechanism of damage in PC rods is governed by omni-directional (pressure) mode of load. Analysis of the damage in sections of the rods associated with the glass transition is also addressed in the present theoretical study. Failure in these polymers follows the traditional fracture wave mechanism for brittle glass-type materials due to load in the corresponding mode. Numerical analysis employs a two-phase model with improved inter-phase thermal balance accounting for the inter-phase mass, momentum, and heat exchanges during the glass phase transition, while damage being accumulated in time. In conclusion, the simulation results demonstrate a good correlation with the experimental results.
Magnetic structure, excitations and short-range order in honeycomb Na 2 Ni 2 TeO 6
Na 2 Ni 2 TeO 6 has a layered hexagonal structure with a honeycomb lattice constituted by Ni 2+ and a chiral charge distribution of Na + that resides between the Ni layers. In the present work, the antiferromagnetic transition temperature of Na 2 Ni 2 TeO 6 is confirmed at TN˜ 27 K, and further, it is found to be robust up to 8 T magnetic field and 1.2 GPa external pressure; and, without any frequency-dependence. Slight deviations from nominal Na-content (up to 5%) does not seem to influence the magnetic transition temperature, TN. Isothermal magnetization curves remain almost linear up to 13 T. Our analysis of neutron diffraction data shows that the magnetic structure of Na 2 Ni 2 TeO 6 is faithfully described by a model consisting of two phases described by the commensurate wave vectors vec kc, (0.5 0 0) and (0.5 0 0.5), with an additional short-range order component incorporated in to the latter phase. Consequently, a zig-zag long-range ordered magnetic phase of Ni 2+ results in the compound, mixed with a short-range ordered phase, which is supported by our specific heat data. Theoretical computations based on density functional theory (DFT) predict predominantly in-plane magnetic exchange interactions that conform to a J1-J2-J3 model with a strong J3 term. The computationally predicted parameters lead to a reliable estimate for TN and the experimentally observed zig-zag magnetic structure. A spin wave excitation in Na 2 Ni 2 TeO 6 at E ˜ 5 meV at T = 5 K is mapped out through inelastic neutron scattering experiments, which is reproduced by linear spin wave theory calculations using the J values from our computations. Our specific heat data and inelastic neutron scattering data strongly indicate the presence of short-range spin correlations, at T > TN, stemming from incipient antiferromagnetic clusters.
Accessing bands with extended quantum metric in kagome Cs 2 Ni 3 S 4 through soft chemical processing
Flat bands that do not merely arise from weak interactions can produce exotic physical properties, such as superconductivity or correlated many-body effects. The quantum metric can differentiate whether flat bands will result in correlated physics or are merely dangling bonds. A potential avenue for achieving correlated flat bands involves leveraging geometrical constraints within specific lattice structures, such as the kagome lattice; however, materials are often more complex. In these cases, quantum geometry becomes a powerful indicator of the nature of bands with small dispersions. We present a simple, soft-chemical processing route to access a flat band with an extended quantum metric below the Fermi level. By oxidizing Ni-kagome material Cs 2 Ni 3 S 4 to CsNi 3 S 4 , we see a two orders of magnitude drop in the room temperature resistance. However, CsNi 3 S 4 is still insulating, with no evidence of a phase transition. Using experimental data, density functional theory calculations, and symmetry analysis, our results suggest the emergence of a correlated insulating state of unknown origin.
Investigation of countercurrent flow profile and liquid holdup in random packed column with local CFD data
Liquid holdup and mass transfer area are critical parameters used in packed column design and CO 2 capture efficiency prediction. Compared to experimental methods, 3D computational fluid dynamics (CFD) can provide high-resolution data for studying countercurrent flow hydrodynamics in a packed column. In this paper, a framework was established for modeling the liquid–gas countercurrent flow in a random packed column with pall rings. Besides the column-averaged information, the radial pall ring distribution, velocity, and liquid holdup profiles are obtained in the simulations. The radial two-phase velocity and liquid holdup profiles show significant fluctuations caused by the non-uniform pall ring distribution. The entrance effect and wall influence are also observed in the packed column. By using local countercurrent flow information, the packing specific area $a_p$ and liquid velocity $u_L$ range are significantly expanded for liquid holdup hL prediction. This enables us to develop the liquid holdup correlation with one packing size and six CFD runs only. The proposed power law of the liquid holdup correlation $h_L~u_L^{0.44}$ indicates the random packed column falls in a viscous to turbulent transition regime with a Reynolds Number range of [6.7–40.2]. The derived liquid holdup correlation is in good agreement with existing correlations that are developed using the column-averaged experimental data.
Equilibrium and non-equilibrium effects in high pressure phase transformations of carbon
The behavior of carbon in the range 1–100 GPa and 1–10 kK is central to problems in planetary interiors, inertial confinement fusion targets, and high-pressure synthesis of carbon-based materials, but experiments in this regime are difficult and often provide only indirect constraints on phase behavior. As a result, phase boundary loci, structure, and limits of metastability at high pressure remain uncertain. In this work, machine-learning enhanced atomistic simulations are used to address this knowledge gap. We determine the melt line up to 100 GPa, the graphite-diamond phase boundary up to the melt line, and analyze structure of the coexisting phases. We show that the coexisting liquid evolves smoothly with pressure without evidence for a first-order liquid–liquid transition. Orientation-resolved graphite melting simulations indicate that basal-plane interfaces develop a dewetting layer and undergo layer-by-layer melting, producing kinetic hysteresis and an apparent orientation dependence of the melt line. Non-equilibrium quenches from the melt are used to construct a kinetically limiting graphite–diamond phase boundary for rapid quenches from above the melt line, and show that graphite is metastable at pressures of up to ≈ 25 GPa. These results provide bounds on equilibrium and metastable behavior in carbon relevant for interpreting high-pressure experiments and for designing synthesis pathways to specific carbon microstructures.
Improved Frequency-Domain Steady-State Modeling of the Dual-Active-Bridge Converter Considering Finite ZVS Transition Time Effects
This article presents an improved analytical modeling (IAM) approach for the dual-active-bridge (DAB) converter in the frequency-domain. Specifically, finite transition times are incorporated into the improved modeling that are significant in DAB converters operated at high frequency. The IAM approach is first motivated by comparing traditional frequency-domain modeling against realistic simulation results in LTspice. Next, the IAM approach is mathematically developed in an iterative fashion, where the conventional frequency-domain approach is used as the initialization of the operational behavior of the converter. Subsequent iterations of the IAM algorithm incorporate finite rise- and falltimes of device output capacitances based on detailed switching behavior analyses, which may considerably perturb the desired modulation parameters (i.e., phase shift and zero states). While the initially proposed IAM approach demonstrates advantages over ideal modeling, it is still shown to exhibit errors when applied to device transitions with significant nonlinearity in parasitic output capacitance. To account for this, a three-slope approximation to the switching transition is then motivated and developed, which enables significantly improved steady-state prediction accuracy. Simulation and experimental results confirm unacceptable inaccuracies associated with the conventional frequency-domain modeling across a wide range of operating conditions, alongside enhanced accuracy provided by the proposed modeling approach.
Amantadine interactions with phase separated lipid membranes
Amantadine, a small amphilphic organic compound that consists of an adamantane backbone and an amino group, was first recognized as an antiviral in 1963 and received approval for prophylaxis against the type A influenza virus in 1976. Since then, it has also been used to treat Parkinson’s disease-related dyskinesia and is being considered as a treatment for corona viruses. Since amantadine usually targets membrane-bound proteins, its interactions with the membrane are also thought to be important. Biological membranes are now widely understood to be laterally heterogeneous and certain proteins are known to preferentially co-localize within specific lipid domains. Does amantadine, therefore, preferentially localize in certain lipid composition domains? To address this question, here, we studied amantadine’s interactions with phase separating membranes composed of cholesterol, DSPC (1,2-distearoyl-sn-glycero-3-phosphocholine), POPC (1-palmitoyl-2-oleoyl-glycero-3-phosphocholine), and DOPC (1,2-dioleoyl-sn-glycero-3-phosphocholine), as well as single-phase DPhPC (1,2-diphytanoyl-sn-glycero-3-phos-phocholine) membranes. From Langmuir trough and differential scanning calorimetry (DSC) measurements, we determined, respectively, that amantadine preferentially binds to disordered lipids, such as POPC, and lowers the phase transition temperature of POPC/DSPC/cholesterol mixtures, implying that amantadine increases membrane disorder. Further, using droplet interface bilayers (DIBs), we observed that amantadine disrupts DPhPC membranes, consistent with its disordering properties. Finally, we carried out molecular dynamics (MD) simulations on POPC/DSPC/cholesterol membranes with varying amounts of amantadine. Consistent with experiment, MD simulations showed that amantadine prefers to associate with disordered POPC-rich domains, domain boundaries, and lipid glycerol backbones. Since different proteins co-localize with different lipid domains, our results have possible implications as to which classes of proteins may be better targets for amantadine.
A V 3 Sb 5 kagome superconductors
Here, the recent discovery of the AV 3 Sb 5 (A = K, Rb, Cs) kagome superconductors launched a growing field of research investigating the interplay between superconductivity and charge-density wave order in kagome metals. Specifically, the AV 3 Sb 5 family of materials naturally exhibits a Fermi level close to the Van Hove singularities associated with the saddle points formed from the prototypical kagome band structure. The charge-density wave and superconducting states that form within the kagome networks of these compounds exhibit a number of anomalous properties reminiscent of theoretical predictions of exotic states in kagome metals tuned close to their Van Hove fillings. In this Review, we discuss the key structural and electronic features of AV 3 Sb 5 compounds and survey the status of investigations of their unconventional electronic phase transitions.
Multimodal spectroscopy of order parameter distributions
We present a multimodal spectroscopic paradigm that enables independent measurement of charge and spin degrees of freedom (DOF) in strongly correlated materials. This spin-based technique probes symmetry-specific Hamiltonian parameters by analyzing how the time delay between applied pulses (τ) affects the response. We demonstrate ways in which charge DOF that couple through the quadrupolar interaction (inversion symmetric) can be independently measured even in the presence of large magnetic noise (inversion asymmetric). The method quantifies both the strength of the interactions and their distribution (noise). We provide protocols to directly and independently measure the distribution of interaction strengths, even when the average value of the interaction is zero. By independently measuring distributions of different forms of disorder, this methodology can elucidate which microscopic symmetry drives a phase transition. Here, we discuss potential applications to study complex phase transitions in strongly interacting quantum materials.
Stripe magnetic order and field-induced quantum criticality in the perfect triangular-lattice antiferromagnet CsCeSe 2
The two-dimensional triangular-lattice antiferromagnet (TLAF) is a textbook example of frustrated magnetic systems. Despite its simplicity, the TLAF model exhibits a highly rich and complex magnetic phase diagram, featuring numerous distinct ground states that can be stabilized through frustrated next-nearest-neighbor couplings or anisotropy. In this paper, we report low-temperature magnetic properties of the TLAF material CsCeSe 2 . The inelastic neutron scattering (INS) together with specific heat measurements and density functional theory calculations of crystalline electric field suggest that the ground state of Ce ions is a Kramers doublet with strong easy-plane anisotropy. Elastic neutron scattering measurements demonstrate the presence of stripe-yz magnetic order that develops below T N = 0.35K, with the zero-field ordered moment of m Ce ≈ 0.65μ B . Application of magnetic field first increases the ordering temperature by about 20% at the intermediate field region and eventually suppresses the stripe order in favor of the field-polarized ferromagnetic state via a continuous quantum phase transition (QPT). The field-induced response demonstrates sizable anisotropy for different in-plane directions, B ∥ a and B ⊥ a, which indicates the presence of bond-dependent coupling in the spin Hamiltonian. As a result, we further show theoretically that the presence of anisotropic bond-dependent interactions can change the universality class of QPT for B ∥ a and B ⊥ a.
Vehicle Automation Benefits and Challenges for Passenger Transport System Beyond Automated Driving
The National Renewable Energy Laboratory has been researching the implementation of fully automated passenger transport systems to be operated within dense urban settings, referred to as Automated Mobility Districts, based on roadway vehicle automation as opposed to track or train-based automation. This research, now in its third phase, is presently addressing the full spectrum of benefits and challenges of full automation of passenger transport systems with respect to fleet electrification and the associated multimodal, large fleet operational management, benefits beyond simply automating the driving tasks. The focal points summarized in the paper and presentation address the benefit-analysis of fleet automation to address added complexities imposed on the multi-fleet operational management when there is a simultaneous implementation of an on-demand service mode that connects with and optimizes the effectiveness of legacy transit systems and new sub-regional autonomous vehicle fleets, with specific emphasis on enhanced ability to better meet peak ridership demand. The research also begins to address challenges in operations arising from lack of personnel present to handle unexpected customer and system needs. Combined, this research articulates vehicle automation benefits and challenges beyond simply automating the driving tasks, addressing additional operational benefits automation provides to address the added complexities imposed by electrification and on-demand modes of operation.
Hole antidoping of oxides
In standard doping, adding charge carrier to a compound results in a shift of the Fermi level towards the conduction band for electron doping and towards the valence band for hole doping. In this paper, we discuss the curious case of antidoping, where the direction of band movements in response to doping is reversed. Specifically, $\textit{p}$-type antidoping moves the previously occupied bands to the principal conduction band resulting in an increase of band gap energy and reduction of electronic conductivity. We find that this is a generic behavior for a class of materials: early transition and rare-earth metal (e.g., Ti, Ce) oxides where the sum of composition-weighed formal oxidation states is positive; such compounds tend to form the well-known electron-trapped intermediate bands localized on the reduced cation orbitals. What is less known is that doping by a hole annihilates a single trapped electron on a cation. The latter thus becomes electronically inequivalent with respect to the normal cation in the undoped lattice, thus representing a symmetry-breaking effect. We give specific theoretical predictions for target compounds where hole antidoping might be observed experimentally: Magnéli-like phases (i.e., CeO 2–x and TiO 2–x ) and ternary compounds (i.e., Ba 2 Ti 6 O 13 and Ba 4 Ti 12 O 27 ), and note that this unique behavior opens the possibility of unconventional control of materials conductivity by doping.
Quantum Machine-Learning for Eigenstate Filtration in Two-Dimensional Materials
Quantum machine-learning algorithms have emerged to be a promising alternative to their classical counterparts as they leverage the power of quantum computers. Such algorithms have been developed to solve problems like electronic structure calculations of molecular systems and spin models in magnetic systems. However, the discussion in all these recipes focuses specifically on targeting the ground state. Herein we demonstrate a quantum algorithm that can filter any energy eigenstate of the system based on either symmetry properties or a predefined choice of the user. The workhorse of our technique is a shallow neural network encoding the desired state of the system with the amplitude computed by sampling the Gibbs–Boltzmann distribution using a quantum circuit and the phase information obtained classically from the nonlinear activation of a separate set of neurons. We show that the resource requirements of our algorithm are strictly quadratic. To demonstrate its efficacy, we use state filtration in monolayer transition metal dichalcogenides which are hitherto unexplored in any flavor of quantum simulations. We implement our algorithm not only on quantum simulators but also on actual IBM-Q quantum devices and show good agreement with the results procured from conventional electronic structure calculations. We thus expect our protocol to provide a new alternative in exploring the band structures of exquisite materials to usual electronic structure methods or machine-learning techniques that are implementable solely on a classical computer.
Aerosol Can Fireball Tests: Commodity Hazards in the Transportation Environment Phase 1 Report
This report describes a series of tests performed at Sandia’s burn site to better understand the behavior of aerosol commodities and their hazards in the transportation environment. This comes on the tail of a prior study on the use cases and historical hazards associated with aerosol commodities in the shipping environment (Cambridge Systematics Incorporated, CSI, 2020). It is also mindful of the National Fire Protection Agency NFPA30B standard for safe warehousing of aerosol commodities. Warehousing is different from transit because warehousing typically involves active suppression and mitigation measures not practical or relevant to the shipping environment. Transit also typically involves tighter packing and smaller enclosure spaces. The transportation hazard space has not been heavily studied in prior testing specifically aimed towards the ground, rail, and nautical shipping environments.