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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 469 records · Page 26
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Predicting the preferred morphology of hexagonal boron nitride domain structure on nickel from ReaxFF-based molecular dynamics simulations

An understanding of the nucleation and growth of hexagonal boron nitride (hBN) on nickel substrates is essential to its development as a functional material. In particular, fundamental insights into the formation of the hexagonal lattices with alternating boron (B) and nitrogen (N) atoms could be exploited to control hBN lattice morphologies for targeted applications. Here, the preferred shapes and edge configurations of atomically smooth hBN on Ni(111) were investigated using molecular dynamics (MD) simulations, along with reactive force field (ReaxFF) developed to represent the Ni/B/N system and the lattice-building B–N bond formation. The obtained hBN lattices, from different B : N feed ratios, are able to confirm that hBN domain geometries can indeed be tuned by varying thermodynamic parameters (i.e., chemical potentials of N and B) – a finding that has only been predicted using quantum mechanical theories. Here, we also showed that the nitrogen fed to the system plays a more crucial role in dictating the size of hBN lattices. With an increase of the relative N content, the simulated hBN domain shapes also transition from equilateral triangles to hexagons, again, consistent with the anticipation based on Density Functional Theory (DFT) calculations. Hence, a plausible approach to acquire a desired hBN nanostructure depends on careful control over the synthesis conditions, which now can benefit from reliable molecular simulations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Magnetic Ni-N-Ni Centers in N-substituted NiO

Here, to explore how anion substitution modifies the existing magnetism in strongly correlated oxides, we investigate local electronic states and magnetic ordering in nickel oxide (NiO) induced by substituting oxygen (O) with nitrogen (N). Each N introduces an additional N 2p hole and modifies the magnetic moment of a neighboring nickel (Ni) cation site, as the exchange interaction between this hole and the Ni $e_{g}$ electrons exceeds the Ni-O-Ni superexchange interaction. This leads to the formation of Ni-N-Ni centers consisting of five spins, without perturbing the antiferromagnetic NiO lattice. These centers are studied using density functional theory and confirmed through high-resolution spectroscopy on N-substituted NiO thin films grown by molecular beam epitaxy. This type of magnetic design may enable future advances in quantum technologies based on strongly correlated materials, such as quantum sensors and spin-based qubits.

Godin, Simon [Univ. of British Columbia, Vancouver↗
DOE OSTI2019

Compact G2 holonomy spaces from SU(3) structures

We construct novel classes of compact G2 spaces from lifting type IIA flux backgrounds with O6 planes. There exists an extension of IIA Calabi-Yau orientifolds for which some of the D6 branes (required to solve the RR tadpole) are dissolved in $F_2$ fluxes. The backreaction of these fluxes deforms the Calabi-Yau manifold into a specific class of SU(3)-structure manifolds. The lift to M-theory again defines compact G2 manifolds, which in case of toroidal orbifolds are a twisted generalisation of the Joyce construction. This observation also allows a clear identification of the moduli space of a warped compactification with fluxes. We provide a few explicit examples, of which some can be constructed from T-dualising known IIB orientifolds with fluxes. Finally we discuss supersymmetry breaking in this context and suggest that the purely geometric picture in M-theory could provide a simpler setting to address some of the consistency issues of moduli stabilisation and de Sitter uplifting.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

Mixed field theory

We consider scalar field theory defined over a direct product of the real and p-adic numbers. An adjustable dynamical scaling exponent z enters into the microscopic lagrangian, so that the Gaussian theories provide a line of fixed points. We argue that at z = 1/3, a branch of Wilson-Fisher fixed points joins onto the line of Gaussian theories. We compute standard critical exponents at the Wilson-Fisher fixed points in the region where they are perturbatively accessible, including a loop correction to the dynamical critical exponent. We show that the classical propagator contains oscillatory behavior in the real direction, though the amplitude of these oscillations can be made exponentially small without fine-tuning parameters of the theory. Similar oscillatory behavior emerges in Fourier space from two-loop corrections, though again it can be highly suppressed. We also briefly consider compact p-adic extra dimensions, showing in non-linear, classical, scalar field theories that a form of consistent truncation allows us to retain only finitely many Kaluza-Klein modes in an effective theory formulated on the non-compact directions.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Inherent-state melting and the onset of glassy dynamics in two-dimensional supercooled liquids

Below the onset temperature T o , the equilibrium relaxation time of most glass-forming liquids exhibits glassy dynamics characterized by a super-Arrhenius temperature dependence. In this supercooled regime, the relaxation dynamics also proceeds through localized elastic excitations corresponding to hopping events between inherent states, i.e., potential-energy-minimizing configurations of the liquid. Despite its importance in distinguishing the supercooled regime from the high-temperature regime, the microscopic origin of T o is not yet known. Here, we construct a theory for the onset temperature in two dimensions and find that an inherent-state melting transition, described by the binding–unbinding transition of dipolar elastic excitations, delineates the supercooled regime from the high-temperature regime. The corresponding melting transition temperature is in good agreement with the onset temperature found in various two-dimensional (2D) atomistic models of glass formers and an experimental binary colloidal system confined to a water–air interface. Additionally, we find the predictions for the renormalized elastic moduli to agree with the experimentally observed values for the latter 2D colloidal system. We further discuss the predictions of our theory on the displacement and density correlations at supercooled conditions, which are consistent with observations of the Mermin–Wagner fluctuations in experiments and molecular simulations.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

An energy-based coupling approach to nonlocal interface problems

Nonlocal models provide accurate representations of physical phenomena ranging from fracture mechanics to complex subsurface flows, where traditional partial differential equations fail to capture effects caused by long-range forces at the microscale and mesoscale. However, the application of nonlocal models to problems involving interfaces such as multimaterial simulations and fluid-structure interaction, is hampered by the lack of a rigorous nonlocal interface theory needed to support numerical developments. In this paper, we use an energy-based approach to develop a mathematically rigorous nonlocal interface theory which provides a physically consistent extension of the classical perfect interface PDE formulation. Numerical examples validate the proposed framework and demonstrate the scope of our theory.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

A molecularly based theory for electron transfer reorganization energy

Using field-theoretic techniques, we develop a molecularly based dipolar self-consistent-field theory (DSCFT) for charge solvation in pure solvents under equilibrium and nonequilibrium conditions and apply it to the reorganization energy of electron transfer reactions. The DSCFT uses a set of molecular parameters, such as the solvent molecule’s permanent dipole moment and polarizability, thus avoiding approximations that are inherent in treating the solvent as a linear dielectric medium. A simple, analytical expression for the free energy is obtained in terms of the equilibrium and nonequilibrium electrostatic potential profiles and electric susceptibilities, which are obtained by solving a set of self-consistent equations. With no adjustable parameters, the DSCFT predicts activation energies and reorganization energies in good agreement with previous experiments and calculations for the electron transfer between metallic ions. Because the DSCFT is able to describe the properties of the solvent in the immediate vicinity of the charges, it is unnecessary to distinguish between the inner-sphere and outer-sphere solvent molecules in the calculation of the reorganization energy as in previous work. Furthermore, examining the nonequilibrium free energy surfaces of electron transfer, we find that the nonequilibrium free energy is well approximated by a double parabola for self-exchange reactions, but the curvature of the nonequilibrium free energy surface depends on the charges of the electron-transferring species, contrary to the prediction by the linear dielectric theory.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Strain-controlled magnetic ordering in 2D carbon metamaterials

Here, we use ab initio spin-polarized density functional theory to study the magnetic order in a Kagomé-like 2D metamaterial consisting of pristine or substitutionally doped phenalenyl radicals polymerized into a nanoporous, graphene-like structure. In this and in a larger class of related structures, the constituent polyaromatic hydrocarbon molecules can be considered as quantum dots that may carry a net magnetic moment. The structure of this porous system and the coupling between the quantum dots may be changed significantly by applying moderate strain, thus allowing to control the magnetic order and the underlying electronic structure.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Activation of CH 4 by Th + as Studied by Guided Ion Beam Mass Spectrometry and Quantum Chemistry

The reaction of atomic thorium cations with CH4 (CD4) and the collision-induced dissociation (CID) of ThCH4+ with Xe are studied using guided ion beam tandem mass spectrometry. In the methane reactions at low energies, ThCH2+ (ThCD2+) is the only product; however, the energy dependence of the cross-section is inconsistent with a barrierless exothermic reaction as previously assumed on the basis of ion cyclotron resonance mass spectrometry results. The dominant product at higher energies is ThH+ (ThD+), with ThCH3+ (ThCD3+) having a similar threshold energy. The latter product subsequently decomposes at still higher energies to ThCH+ (ThCD+). CID of ThCH4+ yields atomic Th+ as the exclusive product. The cross-sections of all product ions are modeled to provide 0 K bond dissociation energies (in eV) of D0(Th+–H) ≥ 2.25 ± 0.18, D0(Th+–CH) = 6.19 ± 0.16, D0(Th+–CH2) ≥ 4.54 ± 0.09, D0(Th+–CH3) = 2.60 ± 0.30, and D0(Th+–CH4) = 0.47 ± 0.05. Quantum chemical calculations at several levels of theory are used to explore the potential energy surfaces for activation of methane by Th+, and the effects of spin–orbit coupling are carefully considered. When spin–orbit coupling is explicitly considered, a barrier for C–H bond activation that is consistent with the threshold measured for ThCH2+ formation (0.17 ± 0.02 eV) is found at all levels of theory, whereas this barrier is observed only at the BHLYP and CCSD(T) levels otherwise. The observation that the CID of the ThCH4+ complex produces Th+ as the only product with a threshold of 0.47 eV indicates that this species has a Th+(CH4) structure, which is also consistent with a barrier for C–H bond activation. This barrier is thought to exist as a result of the mixed (4F,2D) electronic character of the Th+J = 3/2 ground level combined with extensive spin–orbit effects.

Chemistry↗
NASA NTRS1974

The polarizability of diatomic helium

The calculation of the electric dipole polarizability tensor of the He 2 dimer is described, and the results are used in the computation of several dielectric and optical properties of helium gas, at both high (322 K) and low (4 K) temperatures. The properties considered are the second dielectric virial coefficient, the second Kerr virial coefficient, and the depolarization ratio of the integrated intensities for the Raman scattering experiments. The thesis consists of five parts: the polarizability and various properties are defined; the calculation of the polarizability in the long-range region in terms of a quantum mechanical multipole expansion is described; the calculation of the He2 polarizability in the overlap region via coupled Hartree-Fock perturbation theory is described; the calculation of the quantum pair distribution function for both the He-3 and He-4 isotopes at 4 K is discussed; and the calculated values of the properties of helium gas are given.

Fortune, P. J.↗
DOE OSTI2019

Interaction of Graphene Quantum Dots with Oligothiophene: A Comprehensive Theoretical Study

Graphene/polythiophene composites are widely used in a variety of optoelectronic devices and applications, e.g., as electrode materials in capacitors and solar cells, but the detailed molecular-level relationship between their structural and electronic properties is not well understood. We present a density functional theory study of these composites using model systems consisting of graphene nanosheets and nanoribbons sandwiched between oligothiophenes (up to 13 monomers in length). These systems are investigated by computing optical band gaps, UV–visible spectra, densities of states, and by analyzing noncovalent interactions in terms of the reduced density gradient. Frontier molecular orbital analysis reveals a significant decrease in the optical band gap upon increasing the concentration of graphene, which can be tuned by adjusting the proportion of graphene using larger nanoribbons. This finding has implications for device design in these materials.

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

Topological Anderson insulator induced by inter-cell hopping disorder

We have studied in detail the influence of same-orbit and different-orbit hopping disorders in HgTe/CdTe quantum wells. Intriguingly, similar to the behavior of the on-site Anderson disorder, a phase transition from a topologically trivial phase to a topological phase is induced at a proper strength of the same-orbit hopping disorder. For different-orbit hopping disorder, however, the phase transition does not occur. The results have been analytically verified by using effective medium theory. A consistent conclusion can be obtained by comparing phase diagrams, conductance, and conductance fluctuations. In addition, the influence of Rashba spin-orbit interaction (RSOI) on the system has been studied for different types of disorder, and the RSOI shows different influence on topological phase at different disorders. The topological phase induced by same-orbit hopping disorder is more robust against the RSOI than that induced by on-site Anderson disorder. For different-orbit hopping disorder, no matter whether the RSOI is included or not, the phase transition does not occur. The results indicate, whether or not the topological Anderson insulator can be observed depends on a competition between the different types of the disorder as well as the strength of the RSOI in a system.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

Adding new branches to the “Christmas tree” of the quasinormal spectrum of black branes

In holography, quasinormal spectra of black branes coincide with the poles of retarded finite-temperature correlation functions of a dual quantum field theory in the limit of infinite number of relevant degrees of freedom such as colours. For asymptotically antide Sitter backgrounds, the spectra form a characteristic pattern in the complex frequency plane, colloquially known as the “Christmas tree”. At infinite coupling, the tree has only one pair of branches. At large but finite coupling, the branches become more dense and lift up towards the real axis, consistent with the expectation of forming a branch cut in the limit of zero coupling. However, it is known that at zero coupling, the corresponding correlators generically have not one but multiple branch cuts separated by intervals proportional to the Matsubara frequency. This suggests the existence of multiple branches of the “Christmas tree” spectrum in dual gravity. In this note, we show numerically how these additional branches of the spectrum can emerge from the dual gravitational action with higher-derivative terms. This phenomenon appears to be robust, yet, reproducing the expected weak coupling behaviour of the correlators quantitatively implies the existence of certain constraints on the coefficients of the higher-derivative terms of the dual gravity theory.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Real classical shadows

Efficiently learning expectation values of a quantum state using classical shadow tomography has become a fundamental task in quantum information theory. In a classical shadows protocol, one measures a state in a chosen basis $\mathcal{W}$ after it has evolved under a unitary transformation randomly sampled from a chosen distribution $\mathcal{U}$. In this work we study the case where $\mathcal{U}$ corresponds to either local or global orthogonal Clifford gates, and $\mathcal{W}$ consists of real-valued vectors. Our results show that for various situations of interest, this ‘real’ classical shadow protocol improves the sample complexity over the standard scheme based on general Clifford unitaries. For example, when one is interested in estimating the expectation values of arbitrary real-valued observables, global orthogonal Cliffords typically decrease the required number of samples by a factor of two. More dramatically, for k-local observables composed only of real-valued Pauli operators, sampling local orthogonal Cliffords leads to a reduction by an exponential-in-k factor in the sample complexity over local unitary Cliffords. Finally, we show that by measuring in a basis containing complex-valued vectors, orthogonal shadows can, in the limit of large system size, exactly reproduce the original unitary shadows protocol.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Emergent hydrodynamic mode on SU(2) plaquette chains and quantum simulation

We search for emergent hydrodynamic modes in real-time Hamiltonian dynamics of 2+1-dimensional SU(2) lattice gauge theory on a quasi-one-dimensional plaquette chain, by numerically computing symmetric correlation functions of energy densities on lattice sizes of about 20 with the local Hilbert space truncated at 𝑗 max = $\frac{1}{2}$. Because of the Umklapp processes, we only find a mode for energy diffusion. The symmetric correlator exhibits transport peak near zero frequency with a width approximately proportional to momentum squared at small momentum, when the system is fully quantum ergodic, as indicated by the eigenenergy level statistics. This transport peak leads to a power-law 𝑡 −$\frac{1}{2}$ decay of the symmetric correlator at late time, also known as the long-time tail, as well as diffusionlike spreading in position space. We also introduce a quantum algorithm for computing the symmetric correlator on a quantum computer and find it gives results consistent with exact diagonalization when tested on the IBM emulator. Finally we discuss the future prospect of searching for the sound modes.

Hamiltonian systems↗
DOE OSTI2012

The I=2 ππ S-wave Scattering Phase Shift from Lattice QCD

The π + π + s-wave scattering phase-shift is determined below the inelastic threshold using Lattice QCD. Calculations were performed at a pion mass of m π ≈ 390 MeV with an anisotropic n f = 2+1 clover fermion discretization in four lattice volumes, with spatial extent L ≈ 2.0, 2.5, 3.0 and 3.9 fm, and with a lattice spacing of b s ≈ 0.123 fm in the spatial direction and b t b s /3.5 in the time direction. The phase-shift is determined from the energy-eigenvalues of π + π + systems with both zero and non-zero total momentum in the lattice volume using Luscher's method. Our calculations are precise enough to allow for a determination of the threshold scattering parameters, the scattering length a, the effective range r, and the shape-parameter P, in this channel and to examine the prediction of two-flavor chiral perturbation theory: m π 2 a r = 3+O(m π 2 /Λ χ 2 ). Chiral perturbation theory is used, with the Lattice QCD results as input, to predict the scattering phase-shift (and threshold parameters) at the physical pion mass. Our results are consistent with determinations from the Roy equations and with the existing experimental phase shift data.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Analysis of the Spontaneous Emission Limited Linewidth of an Integrated III–V/SiN Laser

Abstract This article describes a calculation of the spontaneous emission limited linewidth of a semiconductor laser consisting of hybrid or heterogeneously integrated, silicon and III–V intracavity components. Central to the approach are a) description of the multi‐element laser cavity in terms of composite laser/free‐space eigenmodes, b) use of multimode laser theory to treat mode competition and multiwave mixing, and c) incorporation of quantum‐optical contributions to account for spontaneous emission effects. Application of the model is illustrated for the case of linewidth narrowing in an InAs quantum‐dot laser coupled to a high‐ SiN cavity.

42 ENGINEERING↗