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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 595 records · Page 33
All sourcesNASA NTRSDOE OSTI
DOE OSTI2012

Reaction mechanisms for atomic layer deposition of aluminum oxide on semiconductor substrates

In this work, we have studied the TMA/H{sub 2}O (TMA = Al(CH{sub 3}){sub 3}) atomic layer deposition (ALD) of Al{sub 2}O{sub 3} on hydroxyl (OH) and thiol (SH) terminated semiconductor substrates. Total reflection x-ray fluorescence reveals a complex growth-per-cycle evolution during the early ALD reaction cycles. OH and SH terminated surfaces demonstrate growth inhibition from the second reaction cycle on. Theoretical calculations, based on density functional theory, are performed on cluster models to investigate the first TMA/H{sub 2}O reaction cycle. Based on the theoretical results, we discuss possible mechanisms for the growth inhibition from the second reaction cycle on. In addition, our calculations show that AlCH{sub 3} groups are hydrolyzed by a H{sub 2}O molecule adsorbed on a neighboring Al atom, independent of the type of backbonds (Si-O, Ge-O, or Ge-S) of AlCH{sub 3}. The coordination of Al remains four-fold after the first TMA/H{sub 2}O reaction cycle.

36 MATERIALS SCIENCE↗
DOE OSTI2018

d -wave superconductivity in the presence of nearest-neighbor Coulomb repulsion

Dynamic cluster quantum Monte Carlo calculations for a doped two-dimensional extended Hubbard model are used to study the stability and dynamics of d-wave pairing when a nearest-neighbor Coulomb repulsion V is present in addition to the on-site Coulomb repulsion U. We find that d-wave pairing and the superconducting transition temperature Tc are only weakly suppressed as long as V does not exceed U/2. This stability is traced to the strongly retarded nature of pairing that allows the d-wave pairs to minimize the repulsive effect of V. When V approaches U/2, large momentum charge fluctuations are found to become important and to give rise to a more rapid suppression of d-wave pairing and T c than for smaller V.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2012

Magnetic properties and concurrence for fluid {sup 3}He on kagome lattice

We present the results of magnetic properties and entanglement for kagome lattice using Heisenberg model with two- and three-site exchange interactions in strong magnetic field. Kagome lattice correspond to the third layer of fluid {sup 3}He absorbed on the surface of graphite. The magnetic properties and concurrence as a measure of pairwise thermal entanglement are studied by means of variational mean-field like treatment based on Gibbs-Bogoliubov inequality. The system exhibits different magnetic behaviors depending on the values of the exchange parameters (J{sub 2}, J{sub 3}). We have obtained the magnetization plateaus at low temperatures. The central theme of the paper is comparing the entanglement and magnetic behavior for kagome lattice. We have found that in the antiferromagnetic region behavior of the concurrence coincides with the magnetic susceptibility one.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

Theory of d-Wave High Temperature Superconductivity in the Cuprates Involving Non-linear Lattice Modes

The transition mechanism in high temperature cuprate superconductors is an outstanding puzzle. A previous suggestion on the role of non-linear local lattice instability modes on the microscopic pairing mechanism in high temperature cuprate superconductors (Lee, J. Supercond. Nov. Magn. 23(3), 333; 2009) is re-examined to provide a viable mechanism for superconductivity in these cuprates via an unusual lattice vibration in which an electron is predominantly interacting with a non-linear Q{sub 2} mode of the oxygen clusters in the CuO{sub 2} planes. It is shown that the interaction has explicit d-wave symmetry and leads to an indirect coupling of d-wave symmetry between electrons. As a follow-up of Lee (J. Supercond. Nov. Magn. 23(3), 333; 2009), in this paper, we report detailed derivation of the superconducting gap equation and numerical solutions for the transition temperature as inherently integrated into the so-called extended Hubbard model (EHM). A unique feature in the EHM is that the transition temperature has an inherent k-dependence. In addition, superconducting gap solutions are restrained to specific regions in the first Brillouin zone (1BZ). It is very feasible to expect that the EHM naturally inherits a huge parameter space in which experimentally measured results, such as the well-known superconducting dome and the phase diagram from electronic Raman scattering (Sacuto et al., Rep. Prog. Phys. 76(2), 022502; 2013) can be accommodated. The EHM model hence offers a viable venue to search for or confirm any signature in k-point-sensitive experimental measurements.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Spin-Orbital Density Wave and a Mott Insulator in a Two-Orbital Hubbard Model on a Honeycomb Lattice

Inspired by the recent discovery of correlated insulating states in twisted bilayer graphene, we study a two-orbital Hubbard model on the honeycomb lattice with two electrons per unit cell. Based on the real-space density matrix renormalization group simulation, we identify a metal-insulator transition around U c /t = 2.5–3. In the vicinity of U c , we find strong spin-orbital density wave fluctuations at commensurate wave vectors, accompanied by weaker incommensurate charge density wave fluctuations. Here, the spin-orbital density wave fluctuations are enhanced with increasing system sizes, suggesting the possible emergence of long-range order in the two-dimensional limit. At larger U, our calculations indicate a possible nonmagnetic Mott insulator phase without spin or orbital polarization. Our findings offer new insight into correlated electron phenomena in twisted bilayer graphene and other multiorbital honeycomb materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

A physical model of the photo- and radiation-induced degradation of ytterbium-doped silica optical fibres

We propose a model to describe the photo- or/and the radiation-induced darkening of ytterbium-doped silica optical fibers. This model accounts for the well-established experimental features of photo-darkening. Degradation behaviors predicted for fibers pumped in harsh environments are also fully confirmed by experimental data reported in the work by Duchez et al. (this proceeding), which gives a detailed characterization of the interplay between the effects of the pump and those of a superimposed ionizing irradiation (actual operation conditions in space-based applications for instance). In particular, dependences of the darkening build-up on the pump power, the total ionizing dose and the dose rate are all correctly reproduced. The presented model is a ‘sufficient’ one, including the minimal physical ingredients required to reproduce experimental features. Refinements could be proposed to improve, e.g., quantitative kinetics.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2011

Charge stripes in the two-orbital Hubbard model for iron pnictides

The two-orbital Hubbard model for the pnictides is studied numerically using the real-space Hartree Fock approximation on finite clusters. Upon electron doping, states with a nonuniform distribution of charge are stabilized. The observed patterns correspond to charge stripes oriented perpendicular to the direction of the spin stripes of the undoped magnetic ground state. While these charge-striped states are robust when the undoped state has a Hubbard gap, their existence when the intermediate-coupling magnetic metallic state of pnictides is doped was also observed for particular model parameters. Results for hole doping and implications for recent experiments that reported electronic nematic states and spin incommensurability are also briefly discussed.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Emergence of p+ip superconductivity in two-dimensional doped Dirac systems

Searching for the $p + ip$ superconducting (SC) state has become a fascinating subject in condensed matter physics recently, as a dream application awaiting in topological quantum computation. Unfortunately, so far there is no universal principle for realizing $p + ip$ in generic solid-state systems. Here we report a theoretical discovery of a $p + ip$ SC ground state (coexisting with ferromagnetic order) in the honeycomb lattice Hubbard model in the extremely strong-coupling limit (e.g., infinite U) at low doping $(δ < 0.2)$, by using both the state-of-art Grassmann tensor product state approach and a continuum quantum field theory approach. Our discovery suggests a mechanism for the $p + ip$ SC state in generic strongly correlated systems based on spin-charge separation and the charge current–current coupling scenario, which opens a door towards experimental realization. The $p + ip$ SC state has an instability towards a potential non-Fermi liquid with a large but finite U . Nevertheless, by applying an in-plane Zeeman field, such a $p + ip$ SC state can be stabilized with finite U in a very wide range of doping. Relevant realistic materials are also proposed.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Coupled Hubbard ladders at weak coupling: Pairing and spin excitations

The Hubbard model provides a simple framework in which one can study how certain aspects of the electronic structure of strongly interacting systems can be tuned to optimize the superconducting pairing correlations and how these changes affect the mechanisms giving rise to them. Here we use a weak-coupling random phase approximation to study a two-dimensional Hubbard model with a unidirectional modulation of the hopping amplitudes as the system evolves from the uniform square lattice to an array of weakly coupled two-leg ladders. We find that the pairing correlations retain their dominant d x 2 - y 2- wavelike structure and that they are significantly enhanced for a slightly modulated lattice. This enhancement is traced backed to an increase in the strength of the spin-fluctuation pairing interaction due to favorable Fermi surface nesting in the modulated system. We then use a random-phase approximation BCS framework to examine the evolution of the neutron resonance in the superconducting state. We find that it changes only weakly for moderate modulations, but breaks up into two distinct resonances at incommensurate wave vectors in the limit of weakly coupled ladders.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Spin-1 Kitaev-Heisenberg model on a honeycomb lattice

We study the Kitaev-Heisenberg model with spin-1 local degree of freedom on a honeycomb lattice numerically by the infinite density matrix renormalization group method on a cylinder geometry. By tuning the relative value of the Kitaev and Heisenberg exchange couplings, we obtain the phase diagram with two spin liquid phases and four symmetry-broken phases. Here, we identify that the spin liquid phases are gapless by calculating the central charge at the pure Kitaev points without the Heisenberg interactions. Comparing to its spin-1/2 counterpart, the position and number of gapless modes of the spin-1 case are quite different. Due to the approximate Z 2 local conservations, the expectation value of the Wilson loop operator measuring the flux of each plaquette stays near to 1, and the static spin-spin correlations remain short range in the entire spin liquid phases.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2012

Bulk-SQUID effect in a discrete superconductor as a consequence of generation frequency locking in constituent josephson junctions

The theory of the bulk-SQUID effect in discrete superconductors is constructed for the first time. It is shown that the bulk-SQUID effect emerges in the system of 2D intrinsically stochastic multijunction SQUID (i.e., with random values of critical currents of the junctions, injection currents, and the coupling coefficients between the junction) due to generation frequency locking in all junctions. It is demonstrated that the bulk-SQUID effect occurs in a wide range of random parameters of the system. This domain of variation of the system parameters can be divided into three subdomains. The first one is the subdomain of coherent dynamics of phases at the junctions, the second is the subdomain of incoherent dynamics, in which the phases of the junctions are not locked, but the bulk-SQUID effect persists, and the third is the subdomain of transient dynamics, in which coherent dynamics and the bulk-SQUID effect are observed in parts. A simple mathematical model of noninteracting junctions, which correctly describes basic features of the dynamics of the initial system and makes it possible to calculate some of its statistical characteristics, is proposed and analyzed.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

α -decay energies of superheavy nuclei: Systematic trends

Background: New superheavy nuclei are often identified through their characteristic α -decay energies, which requires accurate calculations of Q α values. While many Q α predictions are available, little is known about their uncertainties, and this makes it difficult to carry out extrapolations to as-yet-unknown systems. Purpose: This work aims to analyze several models, compare their predictions to available experimental data, and study their performance for the unobserved α-decay chains of 296 120 and 298 120, which are of current experimental interest. Our quantified results will also serve as a benchmark for future, more sophisticated statistical studies. Methods: We use nuclear superfluid density functional theory (DFT) with several Skyrme energy density functionals (EDFs). To estimate systematic model uncertainties, we employ uniform model averaging. Results: We investigated the Q α values for even-even nuclei from Fm to Z = 120 . For well-deformed nuclei between Fm and Ds, we find excellent consistency between different model predictions, and a good agreement with experimental results. For transitional nuclei beyond Ds, intermodel differences grow, resulting in an appreciable systematic error. In particular, our models underestimate Q α for the heaviest nucleus 294 Og. Conclusions The robustness of DFT predictions for well-deformed superheavy nuclei supports the idea of using experimental Q α values, together with theoretical predictions, as reasonable ( Z, A ) indicators. Unfortunately, this identification method is not projected to work well in the region of deformed-to-spherical shape transition as one approaches N = 184 . The use of Q α values in the identification of new superheavy nuclei will benefit greatly from progress in developing both new spectroscopic-quality EDFs and more sophisticated statistical techniques of uncertainty quantification.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2014

Understanding the Cu-Zn brass alloys using a short-range-order cluster model: Significance of specific compositions of industrial alloys

Metallic alloys show complex chemistries that are not yet understood so far. It has been widely accepted that behind the composition selection lies a short-range-order mechanism for solid solutions. The present paper addresses this fundamental question by examining the face-centered-cubic Cu-Zn a-brasses. A new structural approach, the cluster-plus-glue-atom model, is introduced, which suits specifically for the description of short-range-order structures in disordered systems. Two types of formulas are pointed out, [Zn-Cu 12 ]Zn 1,6 and [Zn-Cu 12 ](Zn,Cu) 6 , which explain the a-brasses listed in the American Society for Testing and Materials (ASTM) specifications. In these formulas, the bracketed parts represent the 1 st -neighbor cluster, and each cluster is matched with one to six 2 nd -neighbor Zn atoms or with six mixed (Zn,Cu) atoms. Such a cluster-based formulism describes the 1 st - and 2 nd -neighbor local atomic units where the solute and solvent interactions are ideally satisfied. The Cu-Ni industrial alloys are also explained, thus proving the universality of the cluster-formula approach in understanding the alloy selections. The revelation of the composition formulas for the Cu-(Zn,Ni) industrial alloys points to the common existence of simple composition rules behind seemingly complex chemistries of industrial alloys, therefore offering a fundamental and practical method towards composition interpretations of all kinds of alloys.

36 MATERIALS SCIENCE↗
DOE OSTI2019

One-dimensional Hubbard-Holstein model with finite-range electron-phonon coupling

The Hubbard-Holstein model describes fermions on a discrete lattice, with on-site repulsion between fermions and a coupling to phonons that are localized on sites. Generally, at half-filling, increasing the coupling g to the phonons drives the system towards a Peierls charge density wave state, whereas increasing the electron-electron interaction U drives the fermions into a Mott antiferromagnet. At low g and U, or when doped, the system is metallic. In one dimension, using quantum Monte Carlo simulations, we study the case where fermions have a long-range coupling to phonons, with characteristic range ξ, interpolating between the Holstein and Fröhlich limits. Without electron-electron interaction, the fermions adopt a Peierls state when the coupling to the phonons is strong enough. This state is destabilized by a small coupling range ξ and leads to a collapse of the fermions, and, consequently, phase separation. Increasing interaction U will drive any of these three phases (metallic, Peierls, phase separation) into a Mott insulator phase. Furthermore, the phase separation region is once again present in the U ≠ 0 case, even for small values of the coupling range.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2011

Spontaneous magnetization of an ideal ferromagnet: Beyond Dyson's analysis

Using the low-energy effective field theory for magnons, we systematically evaluate the partition function of the O(3) ferromagnet up to three loops. Dyson, in his pioneering microscopic analysis of the Heisenberg model, showed that the spin-wave interaction starts manifesting itself in the low-temperature expansion of the spontaneous magnetization of an ideal ferromagnet only at order T{sup 4}. Although several authors tried to go beyond Dyson's result, to the best of our knowledge, a fully systematic and rigorous investigation of higher-order terms induced by the spin-wave interaction has never been achieved. As we demonstrate in the present paper, it is straightforward to evaluate the partition function of an ideal ferromagnet beyond Dyson's analysis, using effective Lagrangian techniques. In particular, we show that the next-to-leading contribution to the spontaneous magnetization resulting from the spin-wave interaction already sets in at order T{sup 9/2}--in contrast to all claims that have appeared before in the literature. Remarkably, the corresponding coefficient is completely determined by the leading-order effective Lagrangian and is thus independent of the anisotropies of the cubic lattice. We also consider even higher-order corrections and thereby solve--once and for all--the question of how the spin-wave interaction in an ideal ferromagnet manifests itself in the spontaneous magnetization beyond the Dyson term.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Fourier-like Thermal Relaxation of Nanoscale Explosive Hot Spots

Hot spots are local regions of high temperature that are widely considered to govern explosive initiation. Hot spot dynamics rests on a delicate balance between heat generation due to chemical reactions and heat loss through thermal conduction, making accurate determinations of the conductivity under extreme conditions a key component of predictive explosive models. We develop here an approach to directly determine the thermal transport properties of explosive hot spots with realistic initial structures through a combination of molecular dynamics (MD) and diffusive heat equation (HEq) modeling. Effective thermal conductivity values are determined by fitting HEq models to MD predictions of long timescale hot spot relaxation. The approach is applied to model hot spots in the molecular crystalline explosive 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) for a range of shock strengths and two limiting cases for impact orientation. Isotropic and anisotropic HEq models yield similar results, despite TATB exhibiting some of the largest and most anisotropic thermal conductivity values for explosive near normal conditions. The conductivity is found to be a strong function of density, which parametrically captures dependence on temperature, pressure, and material state. The associated root-mean-square errors of the fitted HEq models are approximately 5% of MD predicted final equilibrium temperatures. Here, the conductivity values determined here for TATB hot spots are considerably larger than those used in a prior hot spot criticality study, which may significantly impact predictions for critical hot spot sizes. The approach provides a convenient foundation for determining the effective thermal conductivity for hot spot problems in other explosives and directly yields information on reasonable approximations that might be taken in higher-level models for those materials.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Electron transfer in a two-level system within a Cole-Davidson vitreous bath

We study electron transfer (ET) in a two level quantum system coupled to a glassy viscous bath. The bath is modeled by the Cole-Davidson (CD) spectral density. The ET in this model is compared to the ET in a normal Drude-Debye (DD) model. It is shown that at low temperatures and when the coupling to the bath is weak, the viscous bath preserves the quantum coherence for a longer time. However in the strong coupling regime, the tunneling rate is higher in the CD. In the classical high temperature limit the difference between the CD and DD models is negligible.

74 ATOMIC AND MOLECULAR PHYSICS↗