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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 325 records · Page 18
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Quantum simulation of quantum phase transitions using the convex geometry of reduced density matrices

Transitions of many-particle quantum systems between distinct phases at absolute-zero temperature, known as quantum phase transitions, require an exacting treatment of particle correlations. Here in this work, we present a general quantum-computing approach to quantum phase transitions that exploits the geometric structure of reduced density matrices. While typical approaches to quantum phase transitions examine discontinuities in the order parameters, the origin of phase transitions—their order parameters and symmetry breaking—can be understood geometrically in terms of the set of two-particle reduced density matrices (2-RDMs). The convex set of 2-RDMs provides a comprehensive map of the quantum system including its distinct phases as well as the transitions connecting these phases. Because 2-RDMs can potentially be computed on quantum computers at nonexponential cost, even when the quantum system is strongly correlated, they are ideally suited for a quantum-computing approach to quantum phase transitions. We compute the convex set of 2-RDMs for a Lipkin-Meshkov-Glick spin model on IBM superconducting-qubit quantum processors. Even though computations are limited to few-particle models due to device noise, comparisons with a classically solvable 1000-particle model reveal that the finite-particle quantum solutions capture the key features of the phase transitions including the strong correlation and the symmetry breaking.

74 ATOMIC AND MOLECULAR PHYSICS↗
NASA NTRS1972

Role of phonons in the metal-insulator phase transition.

Review, for the transition series oxides, of the Mattis and Lander model, which is one of electrons interacting with lattice vibrations (electron and phonon interaction). The model displays superconducting, insulating, and metallic phases. Its basic properties evolve from a finite crystallographic distortion associated with a dominant phonon mode and the splitting of the Brillouin zone into two subzones, a property of simple cubic and body centered cubic lattices. The order of the metal-insulator phase transition is examined. The basic model has a second-order phase transition and the effects of additional mechanisms on the model are calculated. The way in which these mechanisms affect the magnetically ordered transition series oxides as described by the Hubbard model is discussed.

Langer, W. D.↗
DOE OSTI2023

QCD-collapsed domain walls: QCD phase transition and gravitational wave spectroscopy

Abstract For a discrete symmetry that is anomalous under QCD, the domain walls produced in the early universe from its spontaneous breaking can naturally annihilate due to QCD instanton effects. The gravitational waves generated from wall annihilation have their amplitude and frequency determined by both the discrete symmetry breaking scale and the QCD scale. The evidence of stochastic gravitational waves at nanohertz observed by pulsar timing array experiments suggests that the discrete-symmetry-breaking scale is around 100 TeV, assuming the domain-wall explanation. The annihilation temperature is about 100 MeV, which could naturally be below the QCD phase transition temperature. We point out that the QCD phase transition within some domains with an effective large QCDθangle could be a first-order one. To derive the phase diagram inθand temperature, we adopt a phenomenological linear sigma model with three quark flavors. The domain-wall explanation for the NANOGrav, EPTA, PPTA and CPTA results hints at a first-order QCD phase transition, which predicts additional gravitational waves at higher frequencies. If the initial formation of domain walls is also a first-order process, this class of domain-wall models predicts an interesting gravitational wave spectroscopy with frequencies spanning more than ten orders of magnitude, from nanohertz to 100 Hz.

Physics↗
DOE OSTI2023

Properties of first-order hadron-quark phase transition from inverting neutron star observables

By inverting the observational data of several neutron star observables in the three-dimensional parameter space of the constant speed of sound (CSS) model while fixing all hadronic equation-of-state parameters at their currently known most probable values, we constrain the three parameters of the CSS model and their correlations. Using two lower radius limits of $R$ $2.01$ = $11.41$ km and $R$ $2.01$ = $12.2$ km for PSR J0740+6620 obtained from two independent analyses using different approaches by the Neutron Star Interior Composition Explorer (NICER) Collaboration, the speed of sound squared $c$ $^2_{QM}$ in quark matter is found to have a lower limit of 0.35 or 0.43 in units of $c$ $2$ , above its conformal limit of $c$ $^2_{QM}$ < $1/3$. Furthermore, an approximately linear correlation between the first-order hadron-quark transition density $ρ$ $t$ and its strength $Δε$ is found. Moreover, the presence of twin stars is deemed improbable by the present work.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

In situ study on medium-range order evolution during the polyamorphous phase transition in a Pd-Ni-P nanostructured glass

Engineering multiscale structural hierarchies in glassy alloys enable a broad spectrum of potential applications. Metallic glasses were born in hierarchical structures from atomic-to-nanometer scales. However, the frozen-in structures in traditional metallic glasses prepared by rapid quenching techniques are challenging to tailor. Here, we show that a Pd 40 Ni 40 P 20 bulk nanostructured glass of polyamorphous interfacial structures was prepared by inert-gas condensation with a laser evaporation source, and its multiscale structures could be engineered. In-situ scattering experiment results reveal polyamorphous phase transitions occurred in the interfacial regions, which are accompanied by the evolution of medium-range order and the nanoscale heterogeneous structures during the condensation process of glassy nanoparticles under high pressure and the following heating process. Moreover, changes in the cluster connectivity resulting from repacking of the local ordering induced by pressure and temperature could be observed. The thermophysical and mechanical properties, including boson peaks, hardness, and elasticity modulus, could be changed as a function of heat-treatment parameters. In conclusion, our findings would shed light on the synthesis of bulk nanostructured glassy alloys with tailorable thermodynamic and dynamical behavior as well as mechanical properties based on the understanding of metastability for polyamorphous interfacial phases.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Weak itinerant magnetic phases of La 2 Ni 7

La 2 Ni 7 is an intermetallic compound that is thought to have itinerant magnetism with small moment (~0.15 µ B /Ni) ordering below 65 K. A recent study of single crystal samples by Ribeiro et. al. [Phys. Rev. B 105, 014412 (2022)] determined detailed anisotropic H-T phase diagrams and revealed three zero-field magnetic phase transitions at T 1 ~61.0 K, T 2 ~56.5 K, and T 3 ~42 K. In that study only the highest temperature phase is shown to have a clear ferromagnetic component. Here we present a single crystal neutron diffraction study determining the propagation vector and magnetic moment direction of the three magnetically ordered phases, two incommensurate and one commensurate, as a function of temperature. The higher temperature phases have similar, incommensurate propagation vectors, but with different ordered moment directions. At lower temperatures the magnetic order becomes commensurate with magnetic moments along the c direction as part of a first-order magnetic phase transition. In this study, we find that the low-temperature commensurate magnetic order is consistent with a proposal from earlier DFT calculations.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Bayesian inference of the dense-matter equation of state encapsulating a first-order hadron-quark phase transition from observables of canonical neutron stars

The remarkable progress in recent multimessenger observations of both isolated neutron stars (NSs) and their mergers has provided some of the much needed data to improve our understanding about the equation of state (EOS) of dense neutron-rich matter. Various EOSs with or without some kinds of phase transitions from hadronic to quark matter (QM) have been widely used in many forward modelings of NS properties. Direct comparisons of these predictions with observational data sometimes also using χ 2 minimizations have provided very useful constraints on the model EOSs. Furthermore, it is normally difficult to perform uncertain quantifications and analyze correlations of the EOS model parameters involved in forward modelings especially when the available data are still very limited.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2020

Classical discrete time crystals

The spontaneous breaking of time-translation symmetry in periodically driven quantum systems leads to a new phase of matter: the discrete time crystal (DTC). This phase exhibits collective subharmonic oscillations that depend upon an interplay of non-equilibrium driving, many-body interactions and the breakdown of ergodicity. However, subharmonic responses are also a well-known feature of classical dynamical systems ranging from predator–prey models to Faraday waves and a.c.-driven charge density waves. This raises the question of whether these classical phenomena display the same rigidity characteristic of a quantum DTC. In this work, we explore this question in the context of periodically driven Hamiltonian dynamics coupled to a finite-temperature bath, which provides both friction and, crucially, noise. Focusing on one-dimensional chains, where in equilibrium any transition would be forbidden at finite temperature, we provide evidence that the combination of noise and interactions drives a sharp, first-order dynamical phase transition between a discrete time-translation invariant phase and an activated classical discrete time crystal (CDTC) in which time-translation symmetry is broken out to exponentially long timescales. Power-law correlations are present along a first-order line, which terminates at a critical point. We analyse the transition by mapping it to the locked-to-sliding transition of a d.c.-driven charge density wave. To conclude, building upon results from the field of probabilistic cellular automata, we conjecture the existence of classical time crystals with true long-range order, where time-translation symmetry is broken out to infinite times.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Possible Quantum Paramagnetism in Compressed Sr 2 IrO 4

The result of compression on the magnetic ground state of Sr 2 IrO 4 is studied with x-ray resonant techniques in the diamond anvil cell. The weak interlayer exchange coupling between square-planar 2D IrO 2 layers is easily modified upon compression, with a crossover between magnetic structures around 7 GPa mimicking the effect of an applied magnetic field at ambient pressure. Higher pressures drive an order-disorder magnetic phase transition with no magnetic order detected above 17–20 GPa. The persistence of strong exchange interactions between J eff = 1 / 2 magnetic moments within the insulating IrO 2 layers up to at least 35 GPa points to a highly frustrated magnetic state in compressed Sr 2 IrO 4 , opening the door for realization of novel quantum paramagnetic phases driven by extended 5 d orbitals with entangled spin and orbital degrees of freedom.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Effects of carbon substitution on magnetic properties and magnetocaloric effects in Mn 65-x Ga 17 C 18+x compounds

This study involved the tuning of the magnetic, magnetocaloric, and room-temperature structural properties of Mn 65-x Ga 17 C 18+x (0 ≤ x ≤ 4) compounds prepared using a high-energy ball milling (HEBM) technique. This study indicates that the crystal structure of all the compounds can be described as an anti-perovskite cubic structure with the Pm-3m space group and the crystal cell volume decreases with increasing carbon concentration. The system shows a first-order structural phase transition at a temperature T=T M between two cubic phases having different magnetic structures. The phases are characterized by antiferromagnetic (AFM) and ferromagnetic (FM) -like behavior at low (T < T M ) and high (T M > T) temperature regions, respectively. A suppression of the AFM phase was observed with increasing C concentration. The temperature-induced first-order transitions (FOTs) were found to possess a small thermal hysteresis in the magnetization (~2-3 K) in an applied magnetic field of H = 50 kOe. Magnetic entropy changes estimated from isothermal magnetization curves indicate that the largest value of the magnetic entropy change of |ΔS M | = 2.1 J kg -1 K -1 for x = 4 with ΔH = 50 kOe, with a relative cooling power (RCP) of ~190 J kg -1 . Furthermore, high-energy ball milling (HEBM), a scalable technique, has been demonstrated as a viable method to synthesize magnetocaloric materials with substantial RCP values.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Microscopic Characterization of Pb 10−x Cu x (PO 4 ) 6 O by 31 P and 63/65 Cu NMR Measurements

The report of the first room-temperature, ambient-pressure superconductivity in copper-doped lead apatite Pb 10−x Cu x (PO 4 ) 6 O has attracted lots of attention. However, subsequent studies revealed the presence of numerous impurity phases in the polycrystalline sample, and the sharp superconducting-like transition is not due to a superconducting transition but most likely due to a reduction in resistivity caused by the first-order structural phase transition of Cu 2 S at around 385 K from the β phase at high temperature to the γ phase at low temperature. Before now, only bulk measurements have been performed on a Pb 10−x Cu x (PO 4 ) 6 O powder sample, which could be affected by the impurity phases, masking the intrinsic properties of Pb 10−x Cu x (PO 4 ) 6 O. In this study, 31 P and 63/65 Cu nuclear magnetic resonance (NMR) measurements have been performed on a Pb 10−x Cu x (PO 4 ) 6 O powder sample to investigate its physical properties from a microscopic point of view. Our NMR data evidence the non-magnetic insulating nature of Pb 10−x Cu x (PO 4 ) 6 O without any trace of electron correlation effects. Furthermore, the 63/65 Cu NMR results suggest that no copper or very little copper is substituted for Pb in Pb 10 (PO 4 ) 6 O prepared by sintering Pb 2 SO 5 and Cu 3 P.

lead apatite↗
DOE OSTI2023

Spectroscopic pressure investigation of a novel high energy system

This work here combines a novel multimodal spectroscopic technique, O–PTIR and Raman spectroscopy, which allows for the simultaneous collection of infrared and Raman spectra, with traditional diamond anvil cell techniques to explore pressure induced phase transitions in a high energy material. Two phase transitions are revealed, with the first transition emerging below 0.23 GPa, to a higher order phase, followed by a broad transition to a lower order phase. Aside from the pressure studies, hyperspectral imaging was performed, confirming the homogeneous nature of the system.

36 MATERIALS SCIENCE↗
DOE OSTI2024

ALP-Assisted Electroweak Phase Transition and Baryogenesis

Axion-like particles (ALPs) can be naturally lighter than the electroweak scale. We consider an ALP that couples to the Standard Model Higgs to achieve the strong first-order electroweak phase transition. We discuss the two-field dynamics of the phase transition and the associated computation in detail and identify the viable parameter space. The ALP mass can be from the MeV to GeV scale. Baryon asymmetry can be explained by local baryogenesis without violating the electron electric dipole moment bound. The viable parameter space can be probed through Higgs exotic decay, rare kaon decay, the electron electric dipole moment, and the effective number of neutrinos in the cosmic microwave background. The gravitational-wave signal is too weak to be detected.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Lepton flavor asymmetries: from the early Universe to BBN

Large primordial lepton flavor asymmetries with almost vanishing total baryon-minus-lepton number can evade the usual BBN and CMB constraints if neutrino oscillations lead to perfect flavor equilibration. Solving the momentum averaged quantum kinetic equations (QKEs) describing neutrino oscillations and interactions, we perform the first systematic investigation of this scenario, uncovering a rich flavor structure in stark contradiction to the assumption of simple flavor equilibration. We find (i) a particular direction in flavor space, ∆ne ≃ – 2/3 (– 1)∆n μ for normal (inverted) neutrino mass hierarchy, in which the flavor equilibration is efficient and primordial asymmetries are essentially unconstrained, (ii) a minimal washout factor, ∆$n_{e}^{2}$| BBN ≤ 0.03 (0.016) ∑ α ∆$n_{α}^{2}$| ini yielding a conservative estimate for the allowed primordial asymmetries in a generic flavor direction, and (iii) particularly strong or weak washout if one of the initial flavor asymmetries vanishes due to non-adiabatic muon- or electron-driven MSW transitions. These results open up the possibility of a first-order QCD phase transition facilitated by large lepton asymmetries as well as baryogenesis from large and compensated ∆n e = ∆n μ asymmetries. Our systematic approach of deriving momentum averaged QKEs includes collision terms beyond the damping approximation, energy transfer between the neutrino and electron-photon plasma, and provides a fast and reliable way to investigate the impact of primordial lepton asymmetries at the time of BBN. We publicly release the Mathematica code COFLASY-M on https://github.com/mariofnavarro/COFLASY which solves the QKEs numerically.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

The transport–structural correspondence across the nematic phase transition probed by elasto X-ray diffraction

Electronic nematicity in iron pnictide materials is coupled to both the lattice and the conducting electrons, which allows both structural and transport observables to probe nematic fluctuations and the order parameter. Here we combine simultaneous transport and X-ray diffraction measurements with in-situ tunable strain (elasto X-ray diffraction) to measure the temperature dependence of the shear modulus and elastoresistivity above the nematic transition and the spontaneous orthorhombicity and resistivity anisotropy below the nematic transition, all within a single sample of Ba(Fe 0.96 Co 0.04 ) 2 As 2 . The ratio of transport to structural quantities is nearly temperature independent over a 74 K range and agrees between the ordered and disordered phases. These results show that elasto X-ray diffraction is a powerful technique to probe the nemato-elastic and nemato-transport couplings, which have important implications to the nearby superconductivity. Furthermore, it also enables the measurement in the large strain limit, where the breakdown of the mean-field description reveals the intertwined nature of nematicity.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Decoupling the metal insulator transition and crystal field effects of VO 2

VO 2 is a highly correlated electron system which has a metal-to-insulator transition (MIT) with a dramatic change of conductivity accompanied by a first-order structural phase transition (SPT) near room temperature. The origin of the MIT is still controversial and there is ongoing debate over whether an SPT induces the MIT and whether the T c can be engineered using artificial parameters. We examined the electrical and local structural properties of Cr- and Co-ion implanted VO 2 (Cr-VO 2 and Co-VO 2 ) films using temperature-dependent resistance and X-ray absorption fine structure (XAFS) measurements at the V K edge. The temperature-dependent electrical resistance measurements of both Cr-VO 2 and Co-VO 2 films showed sharp MIT features. The T c values of the Cr-VO 2 and Co-VO 2 films first decreased and then increased relative to that of pristine VO 2 as the ion flux was increased. The pre-edge peak of the V K edge from the Cr-VO 2 films with a Cr ion flux ≥ 10 13 ions/cm 2 showed no temperature-dependent behavior, implying no changes in the local density of states of V 3d t 2g and e g orbitals during MIT. Extended XAFS (EXAFS) revealed that implanted Cr and Co ions and their tracks caused a substantial amount of structural disorder and distortion at both vanadium and oxygen sites. The resistance and XAFS measurements revealed that VO 2 experiences a sharp MIT when the distance of V–V pairs undergoes an SPT without any transitions in either the VO 6 octahedrons or the V 3d t 2g and eg states. This indicates that the MIT of VO 2 occurs with no changes of the crystal fields.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Asymmetric Lattice Disorder Induced at Oxide Interfaces

Control of order-disorder phase transitions is a fundamental materials science challenge, underpinning the development of energy storage technologies such as solid oxide fuel cells and batteries, ultra-high temperature ceramics, and durable nuclear waste forms. At present, the development of promising complex oxides for these applications is hindered by a poor understanding of how interfaces affect lattice disordering processes and defect transport. Here we explore the evolution of local disorder in ion-irradiated La 2 Ti 2 O 7 /SrTiO 3 thin film heterostructures using a combination of high-resolution scanning transmission electron microscopy (STEM), position-averaged convergent beam electron diffraction (PACBED), electron energy loss spectroscopy (STEM-EELS), and ab initio theory calculations. We observe highly non-uniform lattice disordering driven by asymmetric oxygen vacancy formation across the interface. Our calculations indicate that this asymmetry results from differences in the polyhedral connectivity and vacancy formation energies of the two interface components, suggesting ways to manipulate lattice disorder in functional oxide heterostructures.

24 POWER TRANSMISSION AND DISTRIBUTION↗