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At least 199 records · Page 11
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Topological and magnetic properties of the interacting Bernevig-Hughes-Zhang model

We investigate the effects of electronic correlations on the Bernevig-Hughes-Zhang model using the real-space density matrix renormalization group (DMRG) algorithm. We introduce a method to probe topological phase transitions in systems with strong correlations using DMRG, substantiated by an unsupervised machine learning methodology that analyzes the orbital structure of the real-space edges. Including the full multi-orbital Hubbard interaction term, we construct a phase diagram as a function of a gap parameter (m) and the Hubbard interaction strength (U) via exact DMRG simulations on N×4 cylinders. Our analysis confirms that the topological phase persists in the presence of interactions, consistent with previous studies, but it also reveals an intriguing phase transition from a paramagnetic to a stripey antiferromagnetic topological insulator. The combination of the magnetic structure factor, strength of magnetic moments, and the orbitally resolved density, provides real-space information on both topology and magnetism in a strongly correlated system.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Diffused morphotropic phase boundary in relaxor-PbTiO 3 crystals: High piezoelectricity with improved thermal stability

Solid solution ferroelectrics are the most widely used piezoelectric material for numerous electromechanical applications, including sensors, actuators, and transducers. A milestone in ferroelectric research is the discovery of the morphotropic phase boundary that was first reported in Pb(Zr x Ti 1–x )O 3 , which has been extensively solicited to improve the performance of various solid solution ferroelectrics, including those having the highest piezoelectricity known today. However, due to the inherent correlation between phase transition and thermodynamic imbalance, the efforts of building the phase boundary encounter the challenge that high performance materials are generally accompanied by property instability. In this paper, we report a comprehensive study on the crystalline symmetry and polar nano-regions in relaxor-PbTiO 3 crystals by synchrotron measurements and property characterizations. In contrast to the common belief that the morphotropic phase boundary is a narrow composition region, the morphotropic phase boundary in ternary Pb(In 1/2 Nb 1/2 )O 3 -Pb(Mg 1/3 Nb 2/3 )O 3 -PbTiO 3 is demonstrated as an extensive region covering at least 9% of the PbTiO 3 content. Such a diffused morphotropic phase boundary is associated with the intensive interaction of polar nano-regions, leading to high piezoelectricity (>1500 pC/N) with greatly improved thermal stability, where the piezoelectric variation is ~90% over the temperature range of 273–373 K, which is about a factor of 3 lower compared to its binary counterpart Pb(Mg 1/3 Nb 2/3 )O 3 -PbTiO 3 . This work sheds light on the fundamental understanding of nanoscale inhomogeneity and macroscopic symmetry in relaxor-PbTiO 3 , and successfully interlinks the structure and properties in complex solid solutions. The existence of a diffused morphotropic phase boundary is also expected to benefit other ferroic systems beyond ferroelectrics, such as ferromagnetic and multiferroic materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Thermal coupled cluster theory for SU(2) systems

Coupled cluster (CC) has established itself as a powerful theory to study correlated quantum many-body systems. Finite-temperature generalizations of CC theory have attracted considerable interest and have been shown to work as nicely as the ground-state theory. However, most of these recent developments address only fermionic or bosonic systems. The distinct structure of the su(2) algebra requires the development of a similar thermal CC theory for spin degrees of freedom. In this paper, we provide a formulation of our thermofield-inspired thermal CC for SU(2) systems. Here, we apply the thermal CC to the Lipkin-Meshkov-Glick system as well as the one-dimensional transverse field Ising model as benchmark applications to highlight the accuracy of thermal CC in the study of finite-temperature phase diagrams in SU(2) systems.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Detecting depinning and nonequilibrium transitions with unsupervised machine learning

Using numerical simulations of a model disk system, we demonstrate that a machine learning generated order-parameter-like measure can detect depinning transitions and different dynamic flow phases in systems driven far from equilibrium. Furthermore, we specifically consider monodisperse passive disks with short range interactions undergoing a depinning phase transition when driven over quenched disorder. The machine learning derived order-parameter-like measure identifies the depinning transition as well as different dynamical regimes, such as the transition from a flowing liquid to a phase separated liquid-solid state that is not readily distinguished with traditional measures such as velocity-force curves or Voronoi tessellation. The order-parameter-like measure also shows markedly distinct behavior in the limit of high density where jamming effects occur. Our results should be general to the broad class of particle-based systems that exhibit depinning transitions and nonequilibrium phase transitions.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Effect of inlet throttling on thermohydraulic instability in a large scale water-based RCCS: An experimental study

The objective of the present experimental study is to investigate the effect of inlet throttling on the thermohydraulic stability of a large scale water-based Reactor Cavity Cooling System (RCCS). The test was performed using the water-based Natural convection Shutdown heat removal Test Facility (NSTF) at Argonne, which represented a ½ axial scale and 12.5° sector slice of the full scale Framatome 625 MW t SC-HTGR RCCS concept. A two-phase steady state was first established through direct condensate refill, followed by increased inlet throttling over 10 stages, corresponding to a loss coefficient K over the range of 0.05–653. With the inlet throttling gradually increased, the system experienced a unique transition process between stabilization and destabilization. Through a stability analysis, three instability mechanisms were identified in the present test, including a compound mechanism due to both natural circulation oscillations (NCOs) and density wave oscillations (DWOs), Type-II DWOs, and geysering.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2021

Numerical Investigation of Enhanced Dehumidification Processes By Using Dielectrophoresis Principles in Moist Airflows

Dispersed particle-laden flows are encountered in many building and industrial applications, such as flow in a fluidized bed, hydrocarbon transportation in pipelines, and the fouling of air-cooled heat exchangers (Kuruneru et al., 2016; Ray et al., 2019; Wang et al., 2019). Computational fluid dynamic (CFD) models have been developed in recent years to depict particle-fluid and particle-particle interactions in laminar or turbulent flows with increasing accuracy and stability. One particular particle-laden system of interest for moisture control is electrically-enhanced condensation in air and water droplet flows. Electrically-enhanced condensation consists of the use of highly charged water droplets injected in the moist air. The droplets become electric seeds that attract polar water vapor molecules to their surfaces and promote condensation. The nucleation and growth of the charged droplets deplete the vapor phase near a droplet, which is compensated for by the dielectrophoresis flow and diffusion. Dielectrophoresis flow involves surrounding vapor at a distance of about 10 to 100 nm for droplets charged by an electrospray compared to ~2 nm for a single electron charge in a droplet. As the vapor molecules collapse on the surface of the droplets, their initial electrical charge decreases with time due to the neutralization of the ions. While the physics of this phenomena is well known, engineering models for predicting the condensation rates are not available. This work computationally investigates dehumidification of moist airflow in a converging rectangular duct. The objective is to develop an engineering model that predicts water vapor condensation by employing dielectrophoresis principles. We construct a Computational Fluid Dynamics (CFD) model of the duct with electrically-enhanced condensation. The model is implemented in the open-source software OpenFOAM. We utilize the Multi-Phase Particle-In-Cell (MP-PIC) method coupled with a Population Balance Equation (PBE) approach to simulate the particle-laden system. This methodology is an Eulerian-Lagrangian approach used to simulate the droplets' behavior in the humid air. The MP-PIC approach (Andrews and O'Rourke, 1996) mitigates the computational cost by parceling several fundamental particles with similar properties (such as types, sizes, and temperature) into one computational particle. Thus, the billions of particles can be substituted by millions of computational particles without significant loss of information. The PBE was considered with the Lagrangian frame to combine the particle distribution function used in MP-PIC (Kim et al., 2020). This approach preserves mass and energy conservation between the phases in the Eulerian and Lagrangian structures. The PBE in this procedure was directly linked to the discrete parcels, making the simulation of the particle distribution computationally efficient and robust. The MP-PIC-PBE approach used in the present work was applied to the dehumidification of air. Water droplets were injected in the air stream and forced to grow according to experimentally derived correlation. The experiments were conducted on a converging duct with the same geometry and boundary conditions used to build the CFD model. This approach enabled us to approximate the effect of dielectrophoresis phenomena on the droplet and air interface. This presentation will discuss the details of the new CFD model built for the duct, the implementation of the model in OpenFOAM CFD programming language, and the experimental validation of the newly developed model. The results revealed a moderate yet measurable increase in droplet diameter due to water vapor condensation at the vapor-liquid interface of the electrically charged droplets' surface. The seed water droplet particles grew in size by capturing the water vapor in the surrounding air. The OpenFOAM model predicted reductions of humidity in the air from 5 to 10 percent.

Yel Mahi, Maliha↗
DOE OSTI2022

Many-body localization transition with correlated disorder

We address the critical properties of the many-body localization (MBL) phase transition in one-dimensional systems subject to spatially correlated disorder. Rather than starting from a microscopic model, we analyze the transition within a strong-randomness renormalization group (RG) framework. We argue that anticorrelations in the disorder are generally irrelevant at the MBL transition. Furthermore, assuming the MBL transition is described by the recently developed renormalization-group scheme, we argue that even positively correlated disorder leaves the critical theory unchanged, although it modifies certain properties of the many-body localized phase.

1-dimensional systems↗
DOE OSTI2021

Tunable fragile topology in Floquet systems

We extend the notion of fragile topology to periodically driven systems. Here we demonstrate driving-induced fragile topology in two different models, namely, the Floquet honeycomb model and the Floquet π-flux square-lattice model. In both cases, we discover a rich phase diagram that includes Floquet fragile topological phases protected by crystalline rotation or mirror symmetries, Floquet Chern insulators, and trivial atomic phases, with distinct boundary features. Remarkably, the transitions between different phases can be feasibly achieved by simply tuning the driving amplitudes, which is a unique feature of driving-enabled topological phenomena. Moreover, corner-localized fractional charges are identified as a “smoking-gun” signal of fragile topology in our systems. Our work paves the way for studying and realizing fragile topology in Floquet systems.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Transformations in crystals of DNA-functionalized nanoparticles by electrolytes

Colloidal crystals have applications in water treatments, including water purification and desalination technologies. It is, therefore, important to understand the interactions between colloids as a function of electrolyte concentration. We study the assembly of DNA-grafted gold nanoparticles immersed in concentrated electrolyte solutions. Increasing the concentration of divalent Ca 2+ ions leads to the condensation of nanoparticles into face-centered-cubic (FCC) crystals at low electrolyte concentrations. As the electrolyte concentration increases, the system undergoes a phase change to body-centered-cubic (BCC) crystals. This phase change occurs as the interparticle distance decreases. Molecular dynamics analysis suggests that the interparticle interactions change from strongly repulsive to short-range attractive as the divalent-electrolyte concentration increases. A thermodynamic analysis suggests that increasing the salt concentration leads to significant dehydration of the nanoparticle environment. We conjecture that the intercolloid attractive interactions and dehydrated states favour the BCC structure. Our results gain insight into salting out of colloids such as proteins as the concentration of salt increases in the solution.

Chemistry↗
DOE OSTI2020

Floquet dynamics of disordered bands with isolated critical energies

We investigate localization properties of driven models which exhibit a subextensive number of extended states in the static setting. We consider instances where the extended modes are or are not protected by topological considerations. To this end, we contrast the strongly driven, disordered, lowest Landau level, which we refer to as the random Landau model (RLM), with the random dimer model (RDM); the RDM also has a subextensive set of delocalized modes in the middle of the spectrum whose origin is not topological. We map the driven models on to a higher-dimensional effective model and numerically compute the localization length as a function of disorder strength, drive amplitude, and frequency using the recursive Green's function method. Our numerical results indicate that, in the presence of a strong drive (low frequency and/or large drive amplitude), the topologically protected RLM continues to exhibit a spectrum with both localized and delocalized (or critical) modes, but the spectral range of delocalized modes is enhanced by the driving. This occurs due to an admixture of the localized modes with extended modes arising due to the topologically protected critical energy in the middle of the spectrum. On the other hand, in the RDM, a weak drive immediately localizes the entire spectrum. This occurs in contrast to the naive expectation from perturbation theory that mixing between localized and delocalized modes generically enhances the delocalization of all modes. Our work highlights the importance of the origin of the delocalized modes in the localization properties of the corresponding Floquet model.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

One-dimensional Holstein model revisited

Here, we analyze the global ground-state (quantum) phase diagram of the one-dimensional spinful Holstein model at half filling as a function of the strength of the electron-phonon coupling (represented by the strength of the phonon-induced attraction, U) and the phonon frequency ω 0 . In addition to reanalyzing the various asymptotic regimes, we carry out density-matrix renormalization group simulations to correct previous inferences concerning the antiadiabatic (large ω 0 ) and strong-coupling (large U) regimes. There are two distinct phases—a fully gapped commensurate charge-density-wave phase and a spin-gapped Luther-Emery phase with a gapless charge mode—separated by a phase boundary, with a shape that reflects different microscopic physics in the weak- and strong-coupling limits.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Twisted bilayers of thin film magnetic topological insulators

Twisted bilayer graphene (TBG) near "magic angles" has emerged as a rich platform for strongly correlated states of two-dimensional (2D) Dirac semimetals. Here we show that twisted bilayers of thin film magnetic topological insulators (MTIs) with large in-plane magnetization can realize flat bands near 2D Dirac nodes. Using a simple model for thin films of MTIs, we derive a continuum model for two such MTIs, twisted by a small angle with respect to each other. When the magnetization is in plane, we show that interlayer tunneling terms act as effective SU (2) vector potentials, which are known to lead to flat bands in TBG. We show that by changing the in-plane magnetization, it is possible to tune the twisted bilayer MTI band dispersion to quadratic band touching or to flat bands, similar to the TBG. If realized, this system can be a highly tunable platform for strongly correlated phases of two-dimensional Dirac semimetals.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Shunt-Connected FACTS and Synchronous Condensers

In recent years, the electric-transmission system has undergone a significant transformation marked by a greater integration of renewable-energy sources like wind and solar, the phasing out of thermal generation plants, and a concerted effort towards electrifying energy consumption. To keep pace with the integration of renewable-energy sources and the escalating demands of industries and households, it is imperative to expand and modernize the existing power infrastructure. These upgrades are essential to maintain grid stability, enhance power delivery, and boost overall efficiency of the system. However, challenges have emerged with the growing complexity of power grids, particularly in the realms of voltage control, transient stability, and power-quality management.

24 - POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2020

Antiferromagnetic transitions of Dirac fermions in three dimensions

We use determinant quantum Monte Carlo simulations to study the role of electron-electron interactions on three-dimensional (3D) Dirac fermions based on the π-flux model on a cubic lattice. We show that the Hubbard interaction drives the 3D Dirac semimetal to an antiferromagnetic (AF) insulator only above a finite critical interaction strength and the long-range AF order persists up to a finite temperature. We evaluate the critical interaction strength and temperatures using finite-size scaling of the spin structure factor. The critical behaviors are consistent with the (3+1)-dimensional Gross-Neveu universality class for the quantum critical point and 3D Heisenberg universality class for the thermal phase transitions. We further investigate correlation effects in the birefringent Dirac fermion system. It is found that the critical interaction strength U c is decreased by reducing the velocity of the Dirac cone, quantifying the effect of velocity on the critical interaction strength in 3D Dirac fermion systems. Our findings unambiguously uncover correlation effects in 3D Dirac fermions and may be observed using ultracold atoms in an optical lattice.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Strain-tuned quantum criticality in electronic Potts-nematic systems

Motivated by recent observations of threefold rotational symmetry breaking in twisted moiré systems, cold-atom optical lattices, quantum Hall systems, and triangular antiferromagnets, we phenomenologically investigate the strain-temperature phase diagram of the electronic 3-state Potts-nematic order. While in the absence of strain the quantum Potts-nematic transition is first-order, quantum critical points (QCP) emerge when uniaxial strain is applied, whose nature depends on whether the strain is compressive or tensile. In one case, the nematic amplitude jumps between two non-zero values while the nematic director remains pinned, leading to a symmetry-preserving metanematic transition that terminates at a quantum critical end-point. For the other type of strain, the nematic director unlocks from the strain direction and spontaneously breaks an in-plane twofold rotational symmetry, which in twisted moiré superlattices triggers an electric polarization. Such a piezoelectric transition changes from first to second-order upon increasing strain, resulting in a quantum tricritical point. Using a Hertz-Millis approach, we show that these QCPs share interesting similarities with the widely studied Ising-nematic QCP. The existence of three minima in the nematic action also leaves fingerprints in the strain-nematic hysteresis curves, which display multiple loops. At non-zero temperatures, because the upper critical dimension of the 3-state Potts model is smaller than three, the Potts-nematic transition is expected to remain first-order in 3D, but to change to second-order in 2D. As a result, the 2D strain-temperature phase diagram displays two first-order transition wings bounded by lines of critical end-points or tricritical points, reminiscent of the phase diagram of metallic ferromagnets. Furthermore, we discuss how our results can be used to unambiguously identify spontaneous Potts-nematic order.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Avalanches and many-body resonances in many-body localized systems

Here we numerically study both the avalanche instability and many-body resonances in strongly disordered spin chains exhibiting many-body localization (MBL). Finite-size systems behave like MBL within the MBL regimes, which we divide into the asymptotic MBL phase and the finite-size MBL regime; the latter regime is, however, thermal in the limit of large systems and long times. In both Floquet and Hamiltonian models, we identify some landmarks within the MBL regimes. Our first landmark is an estimate of where the MBL phase becomes unstable to avalanches, obtained by measuring the slowest relaxation rate of a finite chain coupled to an infinite bath at one end. Our estimates indicate that the actual MBL-to-thermal phase transition occurs much deeper in the MBL regimes than has been suggested by most previous studies. Our other landmarks involve systemwide many-body resonances: We find that the effective matrix elements producing eigenstates with systemwide many-body resonances are enormously broadly distributed. This broad distribution means that the onset of such resonances in typical samples occurs quite deep in the MBL regimes, and the first such resonances typically involve rare pairs of eigenstates that are farther apart in energy than the minimum gap. Thus we find that the resonance properties define two landmarks that divide the MBL regimes of finite-size systems into three subregimes: (i) at strongest randomness, typical samples do not have any eigenstates that are involved in systemwide many-body resonances; (ii) there is a substantial intermediate subregime where typical samples do have such resonances but the pair of eigenstates with the minimum spectral gap does not, so the size of the minimum gap agrees with expectations from Poisson statistics; and (iii) in the weaker randomness subregime, the minimum gap is larger than predicted by Poisson level statistics because it is involved in a many-body resonance and thus subject to level repulsion. Nevertheless, even in this third subregime, all but a vanishing fraction of eigenstates remain nonresonant and the system thus still appears MBL in most respects. Based on our estimates of the location of the avalanche instability, it might be that the MBL phase is only part of subregime (i) and the other subregimes are entirely in the thermal phase, even though they look localized in most respects, so are in the finite-size MBL regime.

36 MATERIALS SCIENCE↗
DOE OSTI2022

High pressure phase transition and strength estimate in polycrystalline alumina during laser-driven shock compression

Alumina (Al 2 O 3 ) is an important ceramic material notable for its compressive strength and hardness. It represents one of the major oxide components of the Earth's mantle. Static compression experiments have reported evidence for phase transformations from the trigonal α-corundum phase to the orthorhombic Rh 2 O 3 (II)-type structure at ~90 GPa, and then to the post-perovskite structure at ~130 GPa, but these phases have yet to be directly observed under shock compression. In this work, we describe laser-driven shock compression experiments on polycrystalline alumina conducted at the Matter in Extreme Conditions endstation of the Linac Coherent Light Source. Ultrafast x-ray pulses (50 fs, 10 12 photons/pulse) were used to probe the atomic-level response at different times during shock propagation and subsequent pressure release. At 107 ± 8 GPa on the Hugoniot, we observe diffraction peaks that match the orthorhombic Rh 2 O 3 (II) phase with a density of 5.16 ± 0.03 g cm –3 . Upon unloading, the material transforms back to the α-corundum structure. Upon release to ambient pressure, densities are lower than predicted assuming isentropic release, indicating additional lattice expansion due to plastic work heating. Furthermore, using temperature values calculated from density measurements, we provide an estimate of alumina's strength on release from shock compression.

33 ADVANCED PROPULSION SYSTEMS↗