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At least 775 records · Page 43
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

A Pair of 2D Quantum Liquids: Investigating the Phase Behavior of Indirect Excitons

Long-lived indirect excitons (IXs) exhibit a rich phase diagram, including a Bose–Einstein condensate (BEC), a Wigner crystal, and other exotic phases. Recent experiments have hinted at a “classical” liquid of IXs above the BEC transition. To uncover the nature of this phase, we use a broad range of theoretical tools and find no evidence of a driving force toward classical condensation. Instead, we attribute the condensed phase to a quantum electron–hole liquid (EHL), first proposed by Keldysh for direct excitons. Taking into account the association of free carriers into bound excitons, we study the phase equilibrium between a gas of excitons, a gas of free carriers, and an EHL for a wide range of electron–hole separations, temperatures, densities, and mass ratios. Our results agree reasonably well with recent measurements of GaAs/AlGaAs coupled quantum wells.

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

Enhanced dilepton emission from a phase transition in dense matter

It is demonstrated that the presence of a phase transition in heavy-ion collisions, at beam energies that probe dense quantum chromodynamics (QCD) matter, leads to a significant enhancement of the dilepton yield at low invariant mass and requires the embedding of low beam energies per produced pion due to the extended emission time. In addition, the temperature of low-mass dileptons shows a modest decrease due to the mixed phase. The emission of dileptons in the SIS18–SIS100 beam energy range is studied by augmenting the ultra-relativistic quantum molecular dynamics (UrQMD) transport model with a realistic density-dependent equation of state, as well as two different phase transitions. This is achieved by extending the molecular dynamics interaction part of the UrQMD model to a density-dependent interaction potential with a high-density minimum, leading to a phase transition and metastable coexisting high-density states. Together with a high-precision measurement, these simulations will be able to constrain the existence of a phase transition in QCD up to densities of several times nuclear saturation density.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2016

Photoluminescence and Confinement of Excitons in Disordered Porous Films

The exciton confinement effect in quantum dots at the surface of SiO{sub 2} spheres and the percolation phase transition in films based on a mixture of pure SiO{sub 2} spheres and spheres covered by CdS quantum dots (SiO{sub 2}/CdS nanoparticles) are studied. It is found that, due to the high surface energy of spheres, the quantum dots deposited onto their surface are distorted, which modifies the exciton confinement effect: the effect is retained only in one direction, the direction normal to the surface of the spheres. As a result, the energy of the exciton ground state exhibits a complex dependence on both the quantum-dot radius and sphere size. In the optical spectra of films based on this mixture, the clustering of small-sized nanoparticles and then, at a critical concentration of nanoparticles of ~60%, the formation of a percolation cluster are detected for the first time. The critical concentration is twice higher than the corresponding quantity given by the model of geometrical “colored percolation”, which is a consequence of interaction between submicrometer nanoparticles. The relation between the basic parameters of the percolation transition, such as the film porosity, coordination number, and the quantity defining the number of particles in the percolation cluster, is obtained and analyzed.

36 MATERIALS SCIENCE↗
DOE OSTI2013

Dark Energy from graviton-mediated interactions in the QCD vacuum

Adopting the hypothesis about the exact cancellation of vacuum condensates contributions to the ground state energy in particle physics to the leading order in graviton-mediated interactions, we argue that the observable cosmological constant can be dynamically induced by an uncompensated quantum gravity correction to them after the QCD phase transition epoch. To start with, we demonstrate a possible cancellation of the quark-gluon condensate contribution to the total vacuum energy density of the Universe at temperatures T < 100 MeV without taking into account the graviton-mediated effects. In order to incorporate the latter, we then calculate the leading-order quantum correction to the classical Einstein equations due to metric fluctuations induced by the non-perturbative vacuum fluctuations of the gluon and quark fields in the quasiclassical approximation. It has been demonstrated that such a correction to the vacuum energy density has a form ε{sub Λ} ∼ GΛ{sub QCD}{sup 6}, where G is the gravitational constant, and Λ{sub QCD} is the QCD scale parameter. We analyze capabilities of this approach based on the synthesis between quantum gravity in quasiclassical approximation and theory of non-perturbative QCD vacuum for quantitative explanation of the observed Dark Energy density.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2017

Casimir force phase transitions in the graphene family

The Casimir force is a universal interaction induced by electromagnetic quantum fluctuations between any types of objects. We found that the expansion of the graphene family by adding silicene, germanene and stanene (2D allotropes of Si, Ge, and Sn), lends itself as a platform to probe Dirac-like physics in honeycomb staggered systems in such a ubiquitous interaction. Here, we discover Casimir force phase transitions between these staggered 2D materials induced by the complex interplay between Dirac physics, spin-orbit coupling and externally applied fields. Particularly, we find that the interaction energy experiences different power law distance decays, magnitudes and dependences on characteristic physical constants. Furthermore, due to the topological properties of these materials, repulsive and quantized Casimir interactions become possible.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Two-Dimensional Moiré Polaronic Electron Crystals

Two-dimensional moiré materials have emerged as the most versatile platform for realizing quantum phases of electrons. Here, we explore the stability origins of correlated states in WSe 2 /WS 2 moiré superlattices. We find that ultrafast electronic excitation leads to partial melting of the Mott states on timescales 5 times longer than predictions from the charge hopping integrals and that the melting rates are thermally activated, with activation energies of 1⁢8±3 and 1⁢3±2 meV for the one- and two-hole Mott states, respectively, suggesting significant electron-phonon coupling. A density functional theory calculation of the one-hole Mott state confirms polaron formation and yields a hole-polaron binding energy of 16 meV. These findings reveal a close interplay of electron-electron and electron-phonon interactions in stabilizing the polaronic Mott insulators at transition metal dichalcogenide moiré interfaces.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Topological phase transition without single particle gap closing in strongly correlated systems

Here, in this study, we show two models where changing topology does not necessarily close the bulk insulating charge gap as demanded in the standard noninteracting picture. From extensive determinantal and dynamical cluster quantum Monte Carlo simulations of the half-filled and quarter-filled Kane-Mele-Hubbard model, we show that, for sufficiently strong interactions at either half- or quarter-filling, a transition between topological and trivial insulators occurs without the closing of a charge gap. To shed light on this behavior, we illustrate that an exactly solvable model reveals that while the single-particle gap remains, the many-body gap does, in fact, close. These two gaps are the same in the noninteracting system but depart from each other as the interaction turns on. We purport that for interacting systems, the proper probe of topological phase transitions is the closing of the many-body rather than the single-particle gap.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

Quantum criticality among entangled spin chains

Here, an important challenge in magnetism is the unambiguous identification of a quantum spin liquid, of potential importance for quantum computing. In such a material, the magnetic spins should be fluctuating in the quantum regime, instead of frozen in a classical long-range-ordered state. While this requirement dictates systems wherein classical order is suppressed by a frustrating lattice, an ideal system would allow tuning of quantum fluctuations by an external parameter. Conventional three-dimensional antiferromagnets can be tuned through a quantum critical point—a region of highly fluctuating spins—by an applied magnetic field. Such systems suffer from a weak specific-heat peak at the quantum critical point, with little entropy available for quantum fluctuations. Here we study a different type of antiferromagnet, comprised of weakly coupled antiferromagnetic spin-1/2 chains as realized in the molecular salt K 2 PbCu(NO 2 ) 6 . Across the temperature–magnetic field boundary between three-dimensional order and the paramagnetic phase, the specific heat exhibits a large peak whose magnitude approaches a value suggestive of the spinon Sommerfeld coefficient of isolated quantum spin chains. These results demonstrate an alternative approach for producing quantum matter via a magnetic-field-induced shift of entropy from one-dimensional short-range order to a three-dimensional quantum critical point.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Gravitational particle production in bouncing cosmologies

It is argued that the Universe reheating in bouncing cosmologies could be explained via gravitational particle production, as due to a sudden phase transition in the contracting regime. To this end, it is shown that, in the context of Loop Quantum Cosmology, gravitational production of massive particles conformally coupled with gravity in a matter-ekpyrotic bouncing Universe, where the sudden phase transition occurs in the contracting regime, yields a reheating temperature which is in good agreement with cosmological observations.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

Non-equilibrium critical scaling and universality in a quantum simulator

Universality and scaling laws are hallmarks of equilibrium phase transitions and critical phenomena. However, extending these concepts to non-equilibrium systems is an outstanding challenge. Despite recent progress in the study of dynamical phases, the universality classes and scaling laws for non-equilibrium phenomena are far less understood than those in equilibrium. In this work, using a trapped-ion quantum simulator with single-spin resolution, we investigate the non-equilibrium nature of critical fluctuations following a quantum quench to the critical point. We probe the scaling of spin fluctuations after a series of quenches to the critical Hamiltonian of a long-range Ising model. With systems of up to 50 spins, we show that the amplitude and timescale of the post-quench fluctuations scale with system size with distinct universal critical exponents, depending on the quench protocol. While a generic quench can lead to thermal critical behavior, we find that a second quench from one critical state to another (i.e. a double quench) results in a new universal non-equilibrium behavior, identified by a set of critical exponents distinct from their equilibrium counterparts. Our results demonstrate the ability of quantum simulators to explore universal scaling beyond equilibrium.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Polyolefin melt-phase effects on alkane hydrogenolysis over Pt catalysts

Supported transition metal catalyzed, chemical upcycling of polyolefins by hydrogenolysis typically occurs in a polymer melt phase at elevated temperatures (T > 200 ºC). Currently, the impact of the melt phase on the catalytic activity and selectivity of the transition metal is largely unknown. Herein, we use a hybrid quantum mechanical/molecular mechanical (QM/MM) approach to investigate the melt-phase effects on the adsorption free energy (∆∆G$^{gas→liq}_{Adsorbate}$) of atomic hydrogen, 12 hydrocarbon molecules, and 4 transition states in the hydrogenolysis mechanism of butane on a Pt(111) catalyst surface at 573 K in the presence of a polyethylene surrogate melt consisting of C 36 H 74 chains. The smallest and largest endergonic melt phase effects, (∆∆G$^{gas→liq}_{Adsorbate}$), belong to hydrogen (0.045 eV) and butane (1.357 eV). Altogether, we find melt-phase effects are significant and change the activity of transition metal catalysts. Beyond an overall reduced adsorption strength, elementary surface reactions are also affected by the melt phase.

Pt catalysis↗
DOE OSTI2023

Quantum simulation of an exotic quantum critical point in a two-site charge Kondo circuit

Tuning a material to the cusp between two distinct ground states can produce physical properties that are unlike those in either of the neighbouring phases. Advances in the fabrication and control of quantum systems have raised the tantalizing prospect of artificial quantum simulators that can capture such behaviour. A tunable array of coupled qubits should have an appropriately rich phase diagram, but realizing such a system with either tunnel-coupled semiconductor quantum dots or metal nanostructures has proven difficult. The challenge for scaling up to clusters or lattices is to ensure that each element behaves essentially identically and that the coupling between elements is uniform, while also maintaining tunability of the interactions. Here we study a nanoelectronic circuit comprising two coupled hybrid metal–semiconductor islands, combining the strengths of both materials to form a potentially scalable platform. The semiconductor component allows for controllable inter-site couplings at quantum point contacts, while the metal component’s effective continuum of states means that different sites can be made equivalent by tuning local potentials. The couplings afforded by this architecture can realize an unusual quantum critical point resulting from frustrated Kondo interactions. In this study, the observed critical behaviour matches theoretical predictions, verifying the success of our experimental quantum simulation.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Phase diagrams of single-layer two-dimensional transition metal dichalcogenides: Landau theory

We report single layer (SL) two-dimensional transition metal dichalcogenides (TMDs), such as MoS 2 , ReS 2 , WSe 2 , and MoTe 2 have now become the focus of intensive fundamental and applied research due to their intriguing and tunable physical properties. These materials exhibit a broad range of structural phases that can be induced via elastic strain, chemical doping, and electrostatic field effect. These transformations, in turn, can open and close the band gap of SL-TMDs, leading to metal-insulator transitions, and lead to emergence of more complex quantum phenomena. These considerations necessitate detailed understanding of the mesoscopic mechanisms of these structural phase transitions. Here we develop a Landau-type thermodynamic description of SL-TMDs on a sample of the SL-(MoS 2 ) 1-x -(ReS 2 ) x system and analyze the free energy surfaces, phase diagrams, and order parameter behavior. Our results predict the existence of multiple structural phases with two-, six- and 12-fold degenerated energy minima for in-plane and out-of-plane order parameters. This analysis suggests that out-of-plane ferroelectricity can exist in many of these phases, with the switchable polarization being proportional to the out-of-plane order parameter. We further predict that the domain walls in SL-(MoS 2 ) 1-x -(ReS 2 ) x should become conductive above a certain strain threshold.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Phase transitions and dimensional cross-over in layered confined solids

The nature of solid phases and cross-over of order–disorder phase transitions from two-dimensional (2D) layers to three-dimensional (3D) bulk in confined atomic systems remain largely unexplained. To this end, we consider noble gases and aluminum confined between graphene sheets at different pressures and temperatures. Using crystal structure search methods and molecular dynamics based on machine-learned potentials with quantum-mechanical accuracy, we identify structures of multilayer confined solids that deviate from simple close packing. Upon heating, we find that confined 2D monolayers melt according to the two-step continuous Kosterlitz–Thouless–Halperin–Nelson–Young theory. However, multilayer solids transition continuously into an intermediate layered-hexatic phase before melting discontinuously into an isotropic liquid. This intermediate phase persists at least up to 12 layers studied here. This change can be qualitatively understood based on the cross-over from 2D topological defects toward 3D ones during melting as the number of layers increases.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2013

Phase transition into the metallic state in hypothetical (without molecules) dense atomic hydrogen

A simple physical model of the metal-dielectric (vapor-liquid) phase transition in hypothetical (without molecules) atomic hydrogen is proposed. The reason for such a transition is the quantum collective cohesive energy occurring due to quantum electron-electron exchange similar to the cohesive energy in the liquid-metal phase of alkali metals. It is found that the critical parameters of the transition are P{sub c} ∼ 41000 atm, ρ{sub c} ∼ 0.1 g/cm{sup 3}, and T{sub c} ∼ 9750 K.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

INSPIRED: Inelastic neutron scattering prediction for instantaneous results and experimental design

Inelastic neutron scattering (INS) has unique advantages in probing how atoms vibrate and how the vibrations propagate and interact. Such dynamic information is crucial in understanding various material properties, from heat capacity, thermal conductivity, phase transitions, and chemical reactions to more exotic quantum behavior. The analysis and interpretation of the INS spectra often start from a model structure of the sample, followed by a series of calculations to obtain the simulated spectra to compare with experiments. The conventional way to perform such calculations usually requires significant time, computing resources, and specialized expertise. Here, we present a new program named INSPIRED (Inelastic Neutron Scattering Prediction for Instantaneous Results and Experimental Design), which enables users to perform rapid INS simulations in several different ways on their personal computers in just a few clicks, with the crystal structure as the only input file. Specifically, the users can choose a pre-trained symmetry-aware neural network (coupled with an autoencoder) to predict the phonon density of states (DOS), 1D S(E) and 2D S(|Q|,E) spectra for any given structure. One can also choose an existing density functional theory (DFT) calculation from a database (containing over 12,000 crystals), and quickly obtain the simulated INS spectra for single crystals and powders. It is also possible to use pre-trained universal machine learning force fields to relax a given crystal structure, calculate the phonon dispersion and DOS, and, subsequently, the INS spectra. All these functions are implemented with a PyQt graphic user interface. Finally, we expect these new tools will benefit broad user communities and significantly improve the efficiency of experiment design, execution, and data analysis for INS.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2017

Quantum transitions through cosmological singularities

In a quantum theory of cosmology spacetime behaves classically only in limited patches of the configuration space on which the wave function of the universe is defined. Quantum transitions can connect classical evolution in different patches. Working in the saddle point approximation and in minisuperspace we compute quantum transitions connecting inflationary histories across a de Sitter like throat or a singularity. This supplies probabilities for how an inflating universe, when evolved backwards, transitions and branches into an ensemble of histories on the opposite side of a quantum bounce. Generalising our analysis to scalar potentials with negative regions we identify saddle points describing a quantum transition between a classically contracting, crunching ekpyrotic phase and an inflationary universe.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2019

Finite field regime for a quantum spin liquid in α – RuCl 3

An external magnetic field can cause a transition in α – RuCl 3 from an ordered zigzag state to a disordered state that is possibly related to the Kitaev quantum spin liquid. Here, we present field-dependent inelastic neutron scattering and magnetocaloric effect measurements implying the existence of an additional transition out of the quantum spin-liquid phase at an upper field limit B u . The neutron scattering reveals three distinct regimes of magnetic response. In the low-field ordered state the response shows magnon peaks; the intermediate-field regime shows only continuum scattering, and above B u the response shows sharp magnon peaks at the lower bound of a strong continuum. Measurable dispersion of magnon modes along the (0,0,L) direction implies non-negligible interplane interactions. Combining the magnetocaloric effect measurements with other data, a T–B phase diagram is constructed. The results constrain the range where one might expect to observe quantum spin-liquid behavior in α – RuCl 3 .

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗