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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 1,495 records · Page 83
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DOE OSTI2021

Coupled-Cluster Calculations of Neutrinoless Double- β Decay in Ca 48

We use coupled-cluster theory and nuclear interactions from chiral effective field theory to compute the nuclear matrix element for the neutrinoless double-$\beta$ decay of $^{48}$Ca. Benchmarks with the no-core shell model in several light nuclei inform us about the accuracy of our approach. For $^{48}$Ca we find a relatively small matrix element. We also compute the nuclear matrix element for the two-neutrino double-$\beta$ decay of $^{48}$Ca with a quenching factor deduced from two-body currents in recent ab initio calculation of the Ikeda sum rule in $^{48}$Ca [Gysbers et al., Nat. Phys. 15, 428 (2019)].

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Crossing Symmetric Dispersion Relations for Mellin Amplitudes

We consider manifestly crossing symmetric dispersion relations for Mellin amplitudes of scalar four point correlators in conformal field theories. This allows us to set up the nonperturbative Polyakov bootstrap for the conformal field theories in Mellin space on a firm foundation, thereby fixing the contact term ambiguities in the crossing symmetric blocks. Our new approach employs certain “locality” constraints replacing the requirement of crossing symmetry in the usual fixed-t dispersion relation. Using these constraints, we show that the sum rules based on the two channel dispersion relations and the present dispersion relations are identical. Our framework allows us to connect with the conceptually rich picture of the Polyakov blocks being identified with Witten diagrams in anti-de Sitter space. We also give two sided bounds for Wilson coefficients for effective field theories in anti-de Sitter space.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2021

Widespread Negative Longitudinal Piezoelectric Responses in Ferroelectric Crystals with Layered Structures

In this study, we investigate the underlying mechanisms of the universal negative piezoelectricity in low-dimensional layered materials by carrying out first-principles calculations. Two-dimensional layered ferroelectric CuInP 2 S 6 is analyzed in detail as a typical example, but the theory can be applied to any other low-dimensional layered piezoelectrics. Consistent with the theory proposed in [Phys. Rev. Lett. 119, 207601 (2017), the anomalous negative piezoelectricity in CuInP 2 S 6 also results from its negative clamped-ion term, which cannot be compensated by the positive internal-strain part. Here, we focus on a more general rule by proposing that having a negative clamped-ion term should be universal among piezoelectric materials, which is attributed to the “lag of Wannier center” effect. The internal-strain term, which is the change in polarization due to structural relaxation in response to strain, is mostly determined by the spatial structure and chemical bonding of the material. In a low-dimensional layered piezoelectric material such as CuInP 2 S 6 , the internal-strain term is approximately zero. This is because the internal structure of the molecular layers, which are bonded by the weak van der Waals interaction, responds little to the strain. As a result, the magnitude of the dipole, which depends strongly on the dimension and structure of the molecular layer, also has a small response with respect to strain. An equation bridging the internal strain responses in low-dimensional and three-dimensional piezoelectrics is also derived to analytically express this point. This work aims to deepen our understanding about this anomalous piezoelectric effect, especially in low-dimensional layered materials, and provide strategies for discovering materials with novel electromechanical properties.

2-dimensional systems↗
DOE OSTI2021

Phase Diagram of a Deep Potential Water Model

Using the Deep Potential methodology, we construct a model that reproduces accurately the potential energy surface of the SCAN approximation of density functional theory for water, from low temperature and pressure to about 2400 K and 50 GPa, excluding the vapor stability region. The computational efficiency of the model makes it possible to predict its phase diagram using molecular dynamics. Satisfactory overall agreement with experimental results is obtained. Here, the fluid phases, molecular and ionic, and all the stable ice polymorphs, ordered and disordered, are predicted correctly, with the exception of ice III and XV that are stable in experiments, but metastable in the model. The evolution of the atomic dynamics upon heating, as ice VII transforms first into ice VII" and then into an ionic fluid, reveals that molecular dissociation and breaking of the ice rules coexist with strong covalent fluctuations, explaining why only partial ionization was inferred in experiments.

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

Hidden Spin-Isospin Exchange Symmetry

The strong interactions among nucleons have an approximate spin-isospin exchange symmetry that arises from the properties of quantum chromodynamics in the limit of many colors, N c . However this large- N c symmetry is well hidden and reveals itself only when averaging over intrinsic spin orientations. Furthermore, the symmetry is obscured unless the momentum resolution scale is close to an optimal scale that we call Λ large-N c . We show that the large-N c derivation requires a momentum resolution scale of Λ large-N c ~ 500 MeV. We derive a set of spin-isospin exchange sum rules and discuss implications for the spectrum of 30 P and applications to nuclear forces, nuclear structure calculations, and three-nucleon interactions.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2021

Generation of Fragment Angular Momentum in Fission

A recent analysis of experimental data [J. Wilson et al., Nature (London) 590, 566 (2021)] found that the angular momenta of nuclear fission fragments are uncorrelated. Based on this finding, the authors concluded that the spins are therefore determined only after scission has occurred. We show here that the nucleon-exchange mechanism, as implemented in the well-established event-by-event fission model freya, while agitating collective rotational modes in which the two spins are highly correlated, nevertheless leads to fragment spins that are largely uncorrelated. We find that this counterexample invalidates the conclusion in [J. Wilson et al.] that uncorrelated spins must necessarily have been generated after scission (a potentious conclusion that would rule out all models that generate the fragment spins prior to scission). Furthermore, it was reported [J. Wilson et al.] that the mass dependence of the average fragment spin has a sawtooth structure. We demonstrate that such a behavior naturally emerges when shell and deformation effects are included in the moments of inertia of the fragments at scission.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2021

Ab Initio Computation of the Longitudinal Response Function in 40 Ca

In this work, we present a consistent ab initio computation of the longitudinal response function RL in 40 Ca using the coupled-cluster and Lorentz integral transform methods starting from chiral nucleon-nucleon and three-nucleon interactions. We validate our approach by comparing our results for R L in 4 He and the Coulomb sum rule in 40 Ca against experimental data and other calculations. For R L in 40 Ca we obtain a very good agreement with experiment in the quasielastic peak up to intermediate momentum transfers, and we find that final state interactions are essential for an accurate description of the data. This work presents a milestone towards ab initio computations of neutrino-nucleus cross sections relevant for experimental long-baseline neutrino programs.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

Room-Temperature Ferromagnetism at an Oxide-Nitride Interface

Heterointerfaces have led to the discovery of novel electronic and magnetic states because of their strongly entangled electronic degrees of freedom. Single-phase chromium compounds always exhibit antiferromagnetism following the prediction of the Goodenough-Kanamori rules. So far, exchange coupling between chromium ions via heteroanions has not been explored and the associated quantum states are unknown. In this work, we report the successful epitaxial synthesis and characterization of chromium oxide (Cr 2 O 3 )-chromium nitride (CrN) superlattices. Room-temperature ferromagnetic spin ordering is achieved at the interfaces between these two antiferromagnets, and the magnitude of the effect decays with increasing layer thickness. First-principles calculations indicate that robust ferromagnetic spin interaction between Cr 3+ ions via anion-hybridization across the interface yields the lowest total energy. This work opens the door to fundamental understanding of the unexpected and exceptional properties of oxide-nitride interfaces and provides access to hidden phases at low-dimensional quantum heterostructures.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Measurement of Compton Scattering at MAMI for the Extraction of the Electric and Magnetic Polarizabilities of the Proton

A precise measurement of the differential cross sections dσ/dΩ and the linearly polarized photon beam asymmetry Σ 3 for Compton scattering on the proton below pion threshold has been performed with a tagged photon beam and almost 4π detector at the Mainz Microtron. The incident photons were produced by the recently upgraded Glasgow-Mainz photon tagging facility and impinged on a cryogenic liquid hydrogen target, with the scattered photons detected in the Crystal Ball/TAPS setup. Using the highest statistics Compton scattering data ever measured on the proton along with two effective field theories (both covariant baryon and heavy-baryon) and one fixed-t dispersion relation model, constraining the fits with the Baldin sum rule, we have obtained the proton electric and magnetic polarizabilities with unprecedented precision: α E1 = 10.99 ± 0.16 ± 0.47 ± 0.17 ± 0.34, β M1 = 3.14 ± 0.21 ± 0.24 ± 0.20 ± 0.35; in units of 10 -4 fm 3 where the errors are statistical, systematic, spin polarizability dependent, and model dependent.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

Magic-Angle Twisted Bilayer Graphene as a Topological Heavy Fermion Problem

Magic-angle (θ=1.05°) twisted bilayer graphene (MATBG) has shown two seemingly contradictory characters: the localization and quantum-dot-like behavior in STM experiments, and delocalization in transport experiments. We construct a model, which naturally captures the two aspects, from the Bistritzer-MacDonald (BM) model in a first principle spirit. A set of local flat-band orbitals (f) centered at the AA-stacking regions are responsible to the localization. A set of extended topological semimetallic conduction bands (c), which are at small energetic separation from the local orbitals, are responsible to the delocalization and transport. The topological flat bands of the BM model appear as a result of the hybridization of f and c electrons. This model then provides a new perspective for the strong correlation physics, which is now described as strongly correlated f electrons coupled to nearly free c electrons—we hence name our model as the topological heavy fermion model. Using this model, we obtain the U(4) and U(4)×U(4) symmetries of Refs. [1–5] as well as the correlated insulator phases and their energies. Simple rules for the ground states and their Chern numbers are derived. Moreover, features such as the large dispersion of the charge ±1 excitations [2,6,7], and the minima of the charge gap at the Γ M point can now, for the first time, be understood both qualitatively and quantitatively in a simple physical picture. Our mapping opens the prospect of using heavy-fermion physics machinery to the superconducting physics of MATBG.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Polaritonic Chern Insulators in Monolayer Semiconductors

Systems with strong light-matter interaction open up new avenues for studying topological phases of matter. Examples include exciton polaritons, mixed light-matter quasiparticles, where the topology of the polaritonic band structure arises from the collective coupling between matter wave and optical fields strongly confined in periodic dielectric structures. Distinct from light-matter interaction in a uniform environment, the spatially varying nature of the optical fields leads to a fundamental modification of the well-known optical selection rules, which were derived under the plane wave approximation. Here, in this study, we identify polaritonic Chern insulators by coupling valley excitons in transition metal dichalcogenides to photonic Bloch modes in a dielectric photonic crystal slab. We show that polaritonic Dirac points, which are markers for topological phase transition points, can be constructed from the collective coupling between valley excitons and photonic Dirac cones in the presence of both time-reversal and inversion symmetries. Lifting exciton valley degeneracy by breaking time-reversal symmetry leads to gapped polaritonic bands with nonzero Chern numbers. Through numerical simulations, we predict polaritonic chiral edge states residing inside the topological gaps. Our Letter paves the way for the further study of strong exciton-photon interaction in nanophotonic structures and for exploring polaritonic topological phases and their practical applications in polaritonic devices.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2023

Universal Maximum Strength of Solid Metals and Alloys

As described here, interstitial electron density ρ o is offered as a direct metric for maximum strength in metals, arising from universal properties derived from an electron-gas – ρ o sets the exchange-correlation parameter r s in density-functional theory (DFT). It holds also for maximum shear strength τ max in polycrystals [Phys. Rev. Lett. 124, 125501]. Elastic moduli and τ max for polycrystalline (amorphous) metals are linear with ρ o and melting T m (glass-transition T g ) temperature. ρ o or r s , even with rule-of-mixture estimate, predicts relative strength for rapid, reliable selection of high-strength alloys with ductility, as confirmed for elements to steels to complex solid-solutions, and validated experimentally.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Exchange-Driven Intermixing of Bulk and Topological Surface States by Chiral Excitons in Bi 2 Se 3

Topological surface states (TSS) in the prototypical topological insulator (TI) Bi 2 Se 3 are frequently characterized using optical probes, but electron-hole interactions and their effect on surface localization and optical response of the TSS remain unexplored. Here, we use ab initio calculations to understand excitonic effects in the bulk and surface of Bi 2 Se 3 . We identify multiple series of chiral excitons that exhibit both bulk and TSS character, due to exchange-driven mixing. Further, our results address fundamental questions about the degree to which electron-hole interactions can relax the topological protection of surface states and dipole selection rules for circularly polarized light in TIs by elucidating the complex intermixture of bulk and surface states excited in optical measurements and their coupling to light.

42 ENGINEERING↗
DOE OSTI2023

Topological Circular Dichroism in Chiral Multifold Semimetals

Uncovering the physical contents of the nontrivial topology of quantum states is a critical problem in condensed matter physics. Here, we study the topological circular dichroism in chiral semimetals using linear response theory and first-principles calculations. We show that, when the low-energy spectrum respects emergent SO(3) rotational symmetry, topological circular dichroism is forbidden for Weyl fermions, and thus is unique to chiral multifold fermions. This is a result of the selection rule that is imposed by the emergent symmetry under the combination of particle-hole conjugation and spatial inversion. Using first-principles calculations, we predict that topological circular dichroism occurs in CoSi for photon energy below about 0.2 eV. In conclusion, our Letter demonstrates the existence of a response property of unconventional fermions that is fundamentally different from the response of Dirac and Weyl fermions, motivating further study to uncover other unique responses.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Measurement of the Sensitivity of Two-Particle Correlations in $\mathcal{pp}$ Collisions to the Presence of Hard Scatterings

A key open question in the study of multiparticle production in high-energy pp collisions is the relationship between the “ridge”—i.e., the observed azimuthal correlations between particles in the underlying event that extend over all rapidities—and hard or semihard scattering processes. In particular, it is not known whether jets or their soft fragments are correlated with particles in the underlying event. To address this question, two-particle correlations are measured in pp collisions at $\sqrt{s}$=13 TeV using data collected by the ATLAS experiment at the LHC, with an integrated luminosity of 15.8 pb -1 , in two different configurations. In the first case, charged particles associated with jets are excluded from the correlation analysis, while in the second case, correlations are measured between particles within jets and charged particles from the underlying event. Second-order flow coefficients, v2, are presented as a function of event multiplicity and transverse momentum. These measurements show that excluding particles associated with jets does not affect the measured correlations. Moreover, particles associated with jets do not exhibit any significant azimuthal correlations with the underlying event, ruling out hard processes contributing to the ridge.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

Strong Evidence for N 9 and the Limits of Existence of Atomic Nuclei

The boundaries of the Chart of Nuclides contain exotic isotopes that possess extreme proton-to-neutron asymmetries. Here we report on strong evidence of 9 N, one of the most exotic proton-rich isotopes where more than one half of its constitute nucleons are unbound. With seven protons and two neutrons, this extremely proton-rich system would represent the first-known example of a ground-state five-proton emitter. Here, the invariant-mass spectrum of its decay products can be fit with two peaks whose energies are consistent with the theoretical predictions of an open-quantum-system approach, however we cannot rule out the possibility that only a single resonance-like peak is present in the spectrum.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

Number Density Interpretation of Dihadron Fragmentation Functions

We present a new quantum field-theoretic definition of fully unintegrated dihadron fragmentation functions (DiFFs) as well as a generalized version for n -hadron fragmentation functions. We demonstrate that this definition allows certain sum rules to be satisfied, making it consistent with a number density interpretation. Moreover, we show how our corresponding so-called extended DiFFs that enter existing phenomenological studies are number densities and also derive their evolution equations. Within this new framework, DiFFs extracted from experimental measurements will have a clear physical meaning. Published by the American Physical Society 2024

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

Multiparticle Factorization and the Rigidity of String Theory

Is string theory uniquely determined by self-consistency? Causality and unitarity seemingly permit a multitude of putative deformations, at least at the level of two-to-two scattering. Motivated by this question, we initiate a systematic exploration of the constraints on scattering from higher-point factorization, which imposes extraordinarily restrictive sum rules on the residues and spectra defined by a given amplitude. These bounds handily exclude several proposed deformations of the string: the simplest “bespoke” amplitudes with tunable masses and a family of modified string integrands from “binary geometry.” While the string itself passes all tests, our formalism directly extracts the three-point amplitudes for the low-lying string modes without the aid of worldsheet vertex operators. Published by the American Physical Society 2024

Physics↗