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At least 757 records · Page 42
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Hidden orders and phase transitions for the fully packed quantum loop model on the triangular lattice

Abstract Quantum loop and dimer models are prototypical correlated systems with local constraints, which are not only intimately connected to lattice gauge theories and topological orders but are also widely applicable to the broad research areas of quantum materials and quantum simulation. Employing our sweeping cluster quantum Monte Carlo algorithm, we reveal the complete phase diagram of the triangular-lattice fully packed quantum loop model. Apart from the known lattice nematic (LN) solid and the even$${{\mathbb{Z}}}_{2}$$ Z 2 quantum spin liquid (QSL) phases, we discover a hidden vison plaquette (VP) phase, which had been overlooked and misinterpreted as a QSL for more than a decade. Moreover, the VP-to-QSL continuous transition belongs to the (2 + 1)D cubic * universality class, which offers a lattice realization of the (fractionalized) cubic fixed point that had long been considered as irrelevant towards the O(3) symmetry until corrected recently by conformal bootstrap calculations. Our results are therefore of relevance to recent developments in both experiments and theory, and facilitate further investigations of hidden phases and transitions.

Physics↗
DOE OSTI2023

Topology, criticality, and dynamically generated qubits in a stochastic measurement-only Kitaev model

Here we consider a paradigmatic solvable model of topological order in two dimensions, Kitaev's honeycomb Hamiltonian, and turn it into a measurement-only dynamics consisting of stochastic measurements of two-qubit bond operators. We find an entanglement phase diagram that resembles that of the Hamiltonian problem in some ways, while being qualitatively different in others. When one type of bond is dominantly measured, we find area-law entangled phases that protect two topological qubits (on a torus) for a time exponential in system size. This generalizes the recently proposed idea of Floquet codes, where logical qubits are dynamically generated by a time-periodic measurement schedule, to a stochastic setting. When all types of bonds are measured with comparable frequency, we find a critical phase with a logarithmic violation of the area law, which sharply distinguishes it from its Hamiltonian counterpart. The critical phase has the same set of topological qubits, as diagnosed by the tripartite mutual information, but protects them only for a time polynomial in system size. Furthermore, we observe an unusual behavior for the dynamical purification of mixed states, characterized at late times by the dynamical exponent z = $\frac{1}{2}$ a superballistic dynamics made possible by measurements.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Location and thermal evolution of the pseudogap due to spin fluctuations

We study pseudogap behavior in a metal near a spin density wave (SDW) instability due to thermal magnetic fluctuations. We consider the t–t' Hubbard model on a square lattice at a finite doping, at intermediate coupling strength, and analyze the thermal evolution of the electron spectral function between a SDW ordered state at low temperatures and a normal Fermi liquid at high temperatures. We argue that for proper description of the pseudogap one needs to sum up infinite series of diagrams for both the fermionic self-energy and the SDW order parameter in the SDW state or the magnetic correlation length in the paramagnetic state. We use the eikonal approach to sum up an infinite series of diagrammatic contributions from thermal fluctuations. Earlier studies found that in the SDW state the spectral function A k (ω) of a hot fermion at a finite T is exponentially small below the energy scale Δ(T), which scales with SDW order and vanishes at the ordering temperature T N , and has a hump at a larger frequency Δ PG , comparable to the zero-temperature SDW gap Δ(T = 0). We argue that the hump, which we associate with the pseudogap, survives in some T range above T N . We show that this range is split by regions of strong and weak pseudogap behavior. In the first region, Δ PG is weakly temperature dependent, despite the fact that it comes from thermal fluctuations. Such a behavior has been seen in numerical studies of the Hubbard model. We show that to obtain it one needs to go beyond the one-loop approximation and sum up the infinite series of diagrams. In the second regime, Δ PG decreases with increasing T and eventually vanishes. Here, we further argue that a magnetic pseudogap at a finite T emerges only if the ground state is magnetically ordered. We present the phase diagram and apply the results to high-T c cuprates.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Active matter shepherding and clustering in inhomogeneous environments

Here, we consider a mixture of active and passive run-and-tumble disks in an inhomogeneous environment where only half of the sample contains quenched disorder or pinning. The disks are initialized in a fully mixed state of uniform density. We identify several distinct dynamical phases as a function of motor force and pinning density. At high pinning densities and high motor forces, there is a two-step process initiated by a rapid accumulation of both active and passive disks in the pinned region, which produces a large density gradient in the system. This is followed by a slower species phase separation process where the inactive disks are shepherded by the active disks into the pin-free region, forming a nonclustered fluid and producing a more uniform density with species phase separation. For higher pinning densities and low motor forces, the dynamics becomes very slow and the system maintains a strong density gradient. For weaker pinning and large motor forces, a floating clustered state appears, and the time-averaged density of the system is uniform. We illustrate the appearance of these phases in a dynamic phase diagram.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Superconductivity in WBe 2

WBe 2 , which occurs in space group 194, with hexagonal symmetry P6 3 /mmc, is prepared by arc-melting at temperatures above 2200 C, where Be vapor loss is significant. This study is motivated by recent work on MoB 2 and WB 2 , both superconductors (T c =32 and 17 K respectively) under high (∼70 GPa) pressure. In order to avoid the known Be-rich superconducting phases (WBe 13 and WBe 22 ) in the complex phase diagram, both known to be superconducting at 4.1 K, the sample was prepared with a slight (∼5 %) excess of W. The resultant sample, prepared using high purity (99.999 %) Be, is essentially single phase WBe 2 , with some spread in its superconducting properties due to the known homogeneity range. (WBe 2 forms in space group 194 between approximately W 1.02 Be 1.98 and W 0.88 Be 2.12 .) Characterization was carried out with x-ray diffraction, electrical resistivity, ρ, in zero and applied magnetic fields, and specific heat. The resistivity in zero and applied fields and specific heat data indicate that our sample of WBe 2 is a bulk superconductor at ambient pressure with a T c onset in ρ at 1.05 K, and T c (ρ→0) at ∼0.86 K. Furthermore, there is no signature of superconductivity in ρ at 4.1 K, indicating successful avoidance of WBe 13 and WBe 22 . The ρ data in field indicate an upper critical field of approximately 400 gauss.

Electrical transport↗
DOE OSTI2023

Machine learning assisted derivation of minimal low-energy models for metallic magnets

Abstract We consider the problem of extracting a low-energy spin Hamiltonian from a triangular Kondo Lattice Model (KLM). The non-analytic dependence of the effective spin-spin interactions on the Kondo exchange excludes the use of perturbation theory beyond the second order. We then introduce a Machine Learning (ML) assisted protocol to extract effective two- and four-spin interactions. The resulting spin model reproduces the phase diagram of the original KLM as a function of magnetic field and single-ion anisotropy and reveals the effective four-spin interactions that stabilize the field-induced skyrmion crystal phase. Moreover, this model enables the computation of static and dynamical properties with a much lower numerical cost relative to the original KLM. A comparison of the dynamical spin structure factor in the fully polarized phase computed with both models reveals a good agreement for the magnon dispersion even though this information was not included in the training data set.

Sharma, Vikram (ORCID:0000000189105519)↗
DOE OSTI2020

Wettability of ultra-small pores of carbon electrodes by size-asymmetric ionic fluids

Recently, we studied the phase behavior of ionic fluids under confinement using the classical density functional theory within the framework of the restricted primitive model. Additionally, the theoretical results indicate that narrowing the pore size may lead to a drastic reduction in the electric double layer capacitance, while increasing the surface electrical potential would improve the ionic accessibility of micropores. In this work, we extend the theoretical investigation to systems containing size-asymmetric electrolytes that may exhibit a vapor-liquid like phase transition in the bulk phase. The effects of pore size and surface electric potential on the phase diagram and microscopic structures of the confined electrolytes were studied over a broad range of parameters. We found that decreasing the pore size or increasing the surface potential could destabilize the liquid phase in micropores, and capillary evaporation could occur regardless of the size asymmetry between cations and anions. Compared to that in a symmetric ionic system, the vapor-liquid phase separation is more likely to take place as the size asymmetry becomes more pronounced. The phase transition would alter the “accessibility” of ions to micropores and lead to coexisting micropores with different surface charge densities as identified by Monte Carlo simulation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Evidence for deconfined U(1) gauge theory at the transition between toric code and double semion

Building on quantum Monte Carlo simulations, we study the phase diagram of a one-parameter Hamiltonian interpolating between trivial and topological Ising paramagnets in two dimensions, which are dual to the toric code and the double semion. We discover an intermediate phase with stripe order which spontaneously breaks the protecting Ising symmetry. Remarkably, we find evidence that this intervening phase is gapless due to the incommensurability of the stripe pattern and that it is dual to a $U(1)$ gauge theory exhibiting Cantor deconfinement.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Landau-Forbidden Quantum Criticality in Rydberg Quantum Simulators

The Landau-Ginzburg-Wilson theory of phase transitions precludes a continuous transition between two phases that spontaneously break distinct symmetries. However, quantum mechanical effects can intertwine the symmetries, giving rise to an exotic phenomenon called deconfined quantum criticality (DQC). Here, in this Letter, we study the ground state phase diagram of a one-dimensional array of individually trapped neutral atoms interacting strongly via Rydberg states, and demonstrate through extensive numerical simulations that it hosts a variety of symmetry-breaking phases and their transitions including DQC. We show how an enlarged, emergent continuous symmetry arises at the DQCs, which can be experimentally observed in the joint distribution of two distinct order parameters, obtained within measurement snapshots in the standard computational basis. Our findings highlight quantum simulators of Rydberg atoms not only as promising platforms to experimentally realize such exotic phenomena, but also as unique ones allowing access to physical properties not obtainable in traditional experiments.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS1982

Countercurrent distribution of biological cells

Detailed physiochemical studies of dextran/poly(ethylene glycol) (PEG) two phase systems were carried out to characterize and provide understanding of the properties of the systems which determine cell partition and the electrophoretic behavior of phase drops responsible for electric field driven phase separation. A detailed study of the electrostatic and electrokinetic potentials developed in these systems was carried out. The salt partition was examined both in phase systems and with pure polymer solutions via equilibrium dialysis and mechanism of sulfate, chloride and phosphate partition shown to be exclusion by PEG rather than binding by dextran. Salt partition was shown to have a strong effect on the polymer compositions of the phases as well, an effect which produces large changes in the interfacial tension between them. These effects were characterized and the interfacial tension shown to obey a power law with respect to its dependence on the length of the tie line describing the system composition on a phase diagram. The electrostatic potential differences measured via salt bridges were shown to obey thermodynamic predictions. The electrophoretic mobilities measured were utilized to provide a partial test of Levine's incomplete theory of phase drop electrophoresis. The data were consistent with Levine's expression over a limited range of the variables tested.

Brooks, D. E.↗
NASA NTRS1992

Effects of Fe/C phase separation on the ages of white dwarfs

The energy release associated with the phase separation of Fe from C in a predominantly C white dwarf is calculated. The total gravitational-plus-internal energy differences between models of homogeneous compositions and those wth Fe-enriched cores are computed. In the unlikely case where the core is pure Fe, a substantial extension of the white dwarf cooling times is found, even with the small cosmic abundance of this element. For the more realistic core compositions that result if the Fe/C phase diagram is either of the spindle or of the azeotropic type, the energy release is still sufficient to prolong the cooling times by about 0.6 Gyr, comparable to that produced by C/O phase separation. Phase separation is found to produce an appreciable 'bump' in the luminosity function, although not one large enough to exceed the observational errors at low luminosities.

Xu, Z. W.↗
NASA NTRS1995

The neutral atomic phases of the interstellar medium

We calculate the thermal equilibrium gas temperature of the diffuse interstellar medium. Our method incorporates a new photoelectric heating rate from small grains and polycyclic aromatic hydrocarbons (PAHs) that accounts for a size distribution of particles extending from 100 to 3 A radius. We also include a detailed treatment of the ionization rates and heating due to the soft X-ray background and due to cosmic rays. Phase diagrams (thermal pressure P versus hydrogen density n) are presented for gas that is illuminated by local interstellar far-ultraviolet (FUV) and X-ray radiation fields. A stable two-phase medium is produced with thermal pressure in the range P/k approximately = to 10(exp 3-4) K/cc. We demonstrate that photoelectric heating from PAHs dominates in the warm neutral phase (WNM) and cold neutral phase (CNM). If the C II (158 micrometers cooling per hydrogen nucleus in the solar neighborhood represents an average value for the Galaxy, we predict L(sub CII) approximately = to 7 x 10(exp 7) solar luminosities from the CNM in the Galaxy, comparable to that observed by the Cosmic Background Explorer (COBE). We discuss the dependence of the results on absorbing column density, gas phase abundances, dust abundances and metallicity, FUV field, and the X-ray radiation field. These results will be useful in modeling the multiphase structure of high-velocity clouds in the halo, the interstellar matter (ISM) at other galactocentric radii, and the ISM in external galaxies and galactic nuclei.

Wolfire, M. G.↗
DOE OSTI2023

Traveling Molten Zone Refining Process Development for Innovative Fuel Cycle Solutions

Considering the phase diagrams of metallic spent fuel constituents, the melting and solidifying of spent metallic fuel causes three immiscible layers (actinide-rich, lanthanide-rich, and Group II-rich) and the condensate phase (Group I) to form. We believe this anticipated immiscibility offers an untapped opportunity for innovative fuel cycle solutions. Through the proposed project, we anticipate confirming the expected phase behavior and develop a thermal treatment process to rapidly extract actinides from spent metallic fuels. The prime apparatus for both purposes is a traveling molten zone system with induction heating. We envision that one rapid pass of the molten zone from the bottom to the top of the metallic rod incorporating species of spent metallic fuels should produce the expected immiscible layer formation and provide species partitioning data effectively and cleanly. It will also demonstrate an actinide extraction process by concentrating the impurities at the top segment of the rod and leaving the actinide species behind as the bulk rod. The successful execution of the project will demonstrate proof of concept for a transformative process path for used metal fuels in terms of economics and safeguards.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Ligand-Mediated Phase Control in Colloidal AgInSe 2 Nanocrystals

Synthetic studies of colloidal nanoparticles that crystallize in metastable structures represent an emerging area of interest in the development of novel functional materials, as metastable nanomaterials may exhibit unique properties when compared to their counterparts that crystallize in thermodynamically preferred structures. Herein, we demonstrate how phase control of colloidal AgInSe 2 nanocrystals can be achieved by performing reactions in the presence, or absence, of coordinating ligands that can act as cation exchange mediators (i.e., oleylamine or 1-dodecanethiol). These coordinating ligands play a crucial role in formation of metastable AgInSe 2 nanocrystals, as they mediate in-situ topotactic conversion of an orthorhombic Ag2Se intermediate to a metastable orthorhombic phase of AgInSe 2 . We pro-vide a detailed mechanistic crystal chemistry description of this process to structurally elucidate how the orthorhombic phase of AgInSe 2 forms. Density functional theory calculations suggest that the metastable orthorhombic phase of AgInSe 2 is metastable by a small margin, at 10 meV/atom above the thermodynamic ground state. In the absence of oleylamine or 1-dodecanethiol, Ag 2 Se nanocrystal intermediates convert through kinetically slow, non-topotactic conversion processes to yield the thermodynamically preferred chalcopyrite structure of AgInSe 2 . Furthermore, on the basis of these discoveries, we offer new insight into the prediction of novel metastable multinary nanocrystal phases that do not exist on bulk phase diagrams.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

A Deep Potential model for liquid–vapor equilibrium and cavitation rates of water

Computational studies of liquid water and its phase transition into vapor have traditionally been performed using classical water models. Here, we utilize the Deep Potential methodology—a machine learning approach—to study this ubiquitous phase transition, starting from the phase diagram in the liquid–vapor coexistence regime. The machine learning model is trained on ab initio energies and forces based on the SCAN density functional, which has been previously shown to reproduce solid phases and other properties of water. Here, we compute the surface tension, saturation pressure, and enthalpy of vaporization for a range of temperatures spanning from 300 to 600 K and evaluate the Deep Potential model performance against experimental results and the semiempirical TIP4P/2005 classical model. Moreover, by employing the seeding technique, we evaluate the free energy barrier and nucleation rate at negative pressures for the isotherm of 296.4 K. Further, we find that the nucleation rates obtained from the Deep Potential model deviate from those computed for the TIP4P/2005 water model due to an underestimation in the surface tension from the Deep Potential model. From analysis of the seeding simulations, we also evaluate the Tolman length for the Deep Potential water model, which is (0.091 ± 0.008) nm at 296.4 K. Finally, we identify that water molecules display a preferential orientation in the liquid–vapor interface, in which H atoms tend to point toward the vapor phase to maximize the enthalpic gain of interfacial molecules. We find that this behavior is more pronounced for planar interfaces than for the curved interfaces in bubbles. This work represents the first application of Deep Potential models to the study of liquid–vapor coexistence and water cavitation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Anisotropic magnetism and Kondo-lattice behavior in the frustrated antiferromagnet Ce 3 ⁢MgBi 5

Here, we report the synthesis and physical characterization of single-crystalline Ce 3 ⁢MgBi 5 , a previously unexplored member of the Ce 3 ⁢𝑀⁢𝑃⁢𝑛 5 family. This compound crystallizes in the hexagonal 𝑃⁢6 3 /𝑚⁢𝑐⁢𝑚 structure, featuring an anisotropic Ce sublattice composed of zigzag chains along the 𝑐 axis and a distorted kagome-like network in the basal plane. Magnetization measurements reveal antiferromagnetic order below 𝑇 𝑁 ≈ 4.2K with strong magnetic anisotropy and multiple field-induced metamagnetic transitions for fields applied perpendicular to [001], leading to a dome-shaped 𝐻–𝑇 phase diagram. Electrical transport exhibits characteristic signatures of a Ce-based Kondo lattice, including broad resistivity maxima and pronounced field-dependent anomalies in the magnetoresistance and Hall response that track the magnetic phase boundaries. Specific-heat measurements confirm the magnetic transition and show that the full R ⁢ln⁡ 2 entropy expected for a Ce 3+ Kramers doublet is recovered by 20 K, indicating an extended temperature range of magnetic fluctuations consistent with Kondo correlations. Our results establish Ce 3 ⁢MgBi 5 as a platform within the Ce 3 ⁢𝑀⁢𝑃⁢𝑛 5 family for exploring the interplay of geometric frustration, magnetic anisotropy, and Kondo-lattice physics under applied magnetic fields.

Kondo effect↗
DOE OSTI2021

ORNL/Thermo4PFM

Library to compute equilibrium compositions and equal chemical potential compositions in binary and ternary alloys. This library supports thermodynamic data formulated according to CALPHAD (Computer Coupling of Phase Diagrams and Thermochemistry) models, as well as dilute binary alloys. One major aim is to solve the Kim-Kim-Suzuki (KKS) equations to obtain local compositions given a local mixture of two phases. These quantities are then used to evaluate the phase-field model driving force (right handside of time-evolution equation), as well as the energy density

Fattebert, Jean-Luc↗
DOE OSTI2025

Topological phase transition to a hidden charge density wave liquid

Charge density waves (CDWs), electronic crystals that form within a host solid, have long been speculated to melt into a spatially textured electronic liquid. Though they have not been previously detected, liquid CDWs may nonetheless be fundamental to the phase diagrams of many correlated electron systems, including high temperature superconductors and quantum Hall states. In one of the most promising candidate materials capable of hosting a liquid CDW, 1T-TaS2, a structural phase transition impedes its observation. Here, by irradiating the material with a femtosecond light pulse, we circumvent the structural phase transition to reveal how topological defect dynamics govern the otherwise invisible CDW correlations. Upon photoexcitation, the CDW diffraction peaks broaden azimuthally, initially revealing a hexatic state. At higher temperatures, photoexcitation completely destroys translational and orientational order and only a ring of diffuse scattering is observed, a key signature of a liquid CDW. Our work provides compelling evidence for a defect-unbinding transition to a CDW liquid and presents a protocol for uncovering states that are hidden by other transitions in thermal equilibrium.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗