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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 847 records · Page 47
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Imaging real-space flat band localization in kagome magnet FeSn

Kagome lattices host flat bands due to their frustrated lattice geometry, which leads to destructive quantum interference of electron wave functions. Here, we report imaging of the kagome flat band localization in real-space using scanning tunneling microscopy. We identify both the Fe 3 Sn kagome lattice layer and the Sn 2 honeycomb layer with atomic resolution in kagome antiferromagnet FeSn. On the Fe 3 Sn lattice, at the flat band energy determined by the angle resolved photoemission spectroscopy, tunneling spectroscopy detects an unusual state localized uniquely at the Fe kagome lattice network. We further show that the vectorial in-plane magnetic field manipulates the spatial anisotropy of the localization state within each kagome unit cell. Our results are consistent with the real-space flat band localization in the magnetic kagome lattice. We further discuss the magnetic tuning of flat band localization under the spin–orbit coupled magnetic kagome lattice model.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Structures and localized vibrational states of defects in graphite by tight-binding calculations

The structural and vibrational properties of pristine graphite and point defects in graphite are studied by tight-binding (TB) calculations using a three-center TB potential model. We showed that the three-center TB potential without ‘‘ad hoc’’ van der Waals interaction corrections can accurately describe the inter-layer distance of graphite and the lowest-energy structures and stabilities of typical point defects in graphite. The results from our TB calculations are in good agreement with those from density-functional theory calculations with van der Waals interaction corrections. We also investigated the vibrational properties to gain better understanding on the localization of vibrational states induced by the point defects. Our calculation results show that although localized or quasi-localized vibrational modes can be found in all defected graphite, the localization induced by Frenkel pair, dual-vacancy, and dual-interstitial defects is much stronger. Atomic displacements associated with the localized vibrational modes induced by these three point defects are also analyzed

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

Analysis of local warm forming of high strength steel using near infrared ray energy

The automotive industry has been pressed to satisfy more rigorous fuel efficiency requirements to promote energy conservation, safety features and cost containment. To satisfy this need, high strength steel has been developed and used for many different vehicle parts. The use of high strength steels, however, requires careful analysis and creativity in order to accommodate its relatively high springback behavior. An innovative method, called local warm forming with near infrared ray, has been developed to help promote the use of high strength steels in sheet metal forming. For this method, local regions of the work piece are heated using infrared ray energy, thereby promoting the reduction of springback behavior. In this research, a V-bend test is conducted with DP980. After springback, the bend angles for specimens without local heating are compared to those with local heating. Numerical analysis has been performed using the commercial program, DEFORM-2D. This analysis is carried out with the purpose of understanding how changes to the local stress distribution will affect the springback during the unloading process. The results between experimental and computational approaches are evaluated to assure the accuracy of the simulation. Subsequent numerical simulation studies are performed to explore best practices with respect to thermal boundary conditions, timing, and applicability to the production environment.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2014

Ab initio molecular dynamics simulations reveal localization and time evolution dynamics of an excess electron in heterogeneous CO{sub 2}–H{sub 2}O systems

In view of the important implications of excess electrons (EEs) interacting with CO{sub 2}–H{sub 2}O clusters in many fields, using ab initio molecular dynamics simulation technique, we reveal the structures and dynamics of an EE associated with its localization and subsequent time evolution in heterogeneous CO{sub 2}–H{sub 2}O mixed media. Our results indicate that although hydration can increase the electron-binding ability of a CO{sub 2} molecule, it only plays an assisting role. Instead, it is the bending vibrations that play the major role in localizing the EE. Due to enhanced attraction of CO{sub 2}, an EE can stably reside in the empty, low-lying π{sup *} orbital of a CO{sub 2} molecule via a localization process arising from its initial binding state. The localization is completed within a few tens of femtoseconds. After EE trapping, the ∠OCO angle of the core CO{sub 2}{sup −} oscillates in the range of 127°∼142°, with an oscillation period of about 48 fs. The corresponding vertical detachment energy of the EE is about 4.0 eV, which indicates extreme stability of such a CO{sub 2}-bound solvated EE in [CO{sub 2}(H{sub 2}O){sub n}]{sup −} systems. Interestingly, hydration occurs not only on the O atoms of the core CO{sub 2}{sup −} through formation of O⋯H–O H–bond(s), but also on the C atom, through formation of a C⋯H–O H–bond. In the latter binding mode, the EE cloud exhibits considerable penetration to the solvent water molecules, and its IR characteristic peak is relatively red-shifted compared with the former. Hydration on the C site can increase the EE distribution at the C atom and thus reduce the C⋯H distance in the C⋯H–O H–bonds, and vice versa. The number of water molecules associated with the CO{sub 2}{sup −} anion in the first hydration shell is about 4∼7. No dimer-core (C{sub 2}O{sub 4}{sup −}) and core-switching were observed in the double CO{sub 2} aqueous media. This work provides molecular dynamics insights into the localization and time evolution dynamics of an EE in heterogeneous CO{sub 2}–H{sub 2}O media.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Local magnetoresistance in Fe/MgO/Si lateral spin valve at room temperature

Room temperature local magnetoresistance in two-terminal scheme is reported. By employing 1.6 nm-thick MgO tunnel barrier, spin injection efficiency is increased, resulting in large non-local magnetoresistance. The magnitude of the non-local magnetoresistance is estimated to be 0.0057 Ω at room temperature. As a result, a clear rectangle signal is observed in local magnetoresistance measurement even at room temperature. We also investigate the origin of local magnetoresistance by measuring the spin accumulation voltage of each contact separately.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Local magnetoresistance through Si and its bias voltage dependence in ferromagnet/MgO/silicon-on-insulator lateral spin valves

Local magnetoresistance (MR) through silicon (Si) and its bias voltage (V{sub bias}) (bias current (I{sub bias})) dependence in ferromagnet (FM)/MgO/silicon-on-insulator lateral spin valves are investigated. From the experimental measurements, we find that the local-MR through Si increases with increasing V{sub bias}. This anomalous increase of local-MR as a function of V{sub bias} can be understood by considering the standard drift-diffusion theory improved by taking into account the difference in the interface resistances and first order quantum effect between FM/MgO/Si (source) and Si/MgO/FM (drain) interfaces. The interface resistance dependence on experimentally obtained local-MR ratios also agrees with the improved standard spin diffusion theory. These results indicate that experimentally observed local-MR is certainly related to the spin signal through the Si bulk band.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Tuning the local temperature during feedback controlled electromigration in gold nanowires

Feedback controlled electromigration (FCE) in metallic nanowires has been widely used for various purposes. However, the control of the local temperature during FCE remains a challenge. Here, we report that the environment temperature can be used as a knob to tune the local temperature during FCE in gold nanowires. FCE was performed in gold nanowires at various environment temperatures ranging from 4.2 K to 300 K. We find that the dissipated power normalized by the cross section area of the nano constriction is linearly proportional to the environment temperature. Interestingly, the estimated local maximum temperature parabolically depends on the environment temperature. A minimum in the local temperature can be reached if an appropriate environment temperature is chosen. Our findings are well supported by the finite element simulation. Moreover, the data indicates the coupling between FCE triggering current density and local temperature.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2014

Direct evidence of strong local ferroelectric ordering in a thermoelectric semiconductor

It is thought that the proposed new family of multi-functional materials, namely, the ferroelectric thermoelectrics may exhibit enhanced functionalities due to the coupling of the thermoelectric parameters with ferroelectric polarization in solids. Therefore, the ferroelectric thermoelectrics are expected to be of immense technological and fundamental significance. As a first step towards this direction, it is most important to identify the existing high performance thermoelectric materials exhibiting ferroelectricity. Herein, through the direct measurement of local polarization switching, we show that the recently discovered thermoelectric semiconductor AgSbSe{sub 2} has local ferroelectric ordering. Using piezo-response force microscopy, we demonstrate the existence of nanometer scale ferroelectric domains that can be switched by external electric field. These observations are intriguing as AgSbSe{sub 2} crystalizes in cubic rock-salt structure with centro-symmetric space group (Fm–3m), and therefore, no ferroelectricity is expected. However, from high resolution transmission electron microscopy measurement, we found the evidence of local superstructure formation which, we believe, leads to local distortion of the centro-symmetric arrangement in AgSbSe{sub 2} and gives rise to the observed ferroelectricity. Stereochemically active 5S{sup 2} lone-pair of Sb may also give rise to local structural distortion thereby creating ferroelectricity in AgSbSe{sub 2}.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Local electric dipole moments for periodic systems via density functional theory embedding

We describe a novel approach for the calculation of local electric dipole moments for periodic systems. Since the position operator is ill-defined in periodic systems, maximally localized Wannier functions based on the Berry-phase approach are usually employed for the evaluation of local contributions to the total electric dipole moment of the system. We propose an alternative approach: within a subsystem-density functional theory based embedding scheme, subset electric dipole moments are derived without any additional localization procedure, both for hybrid and non-hybrid exchange–correlation functionals. This opens the way to a computationally efficient evaluation of local electric dipole moments in (molecular) periodic systems as well as their rigorous splitting into atomic electric dipole moments. As examples, Infrared spectra of liquid ethylene carbonate and dimethyl carbonate are presented, which are commonly employed as solvents in Lithium ion batteries.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Hidden local symmetry of Eu{sup 3+} in xenotime-like crystals revealed by high magnetic fields

The excellent optical properties of europium-doped crystals in visible and near infrared wavelength regions enable them to have broad applications in optoelectronics, laser crystals and sensing devices. The local site crystal fields can affect the intensities and peak positions of the photo-emission lines strongly, but they are usually difficult to be clarified due to magnetically degenerate 4f electronic levels coupling with the crystal fields. Here, we provide an effective way to explore the hidden local symmetry of the Eu{sup 3+} sites in different hosts by taking photoluminescence measurements under pulsed high magnetic fields up to 46 T. The zero-field photoluminescence peaks split further at high magnetic fields when the Zeeman splitting energy is comparable to or larger than that of the crystal field induced zero-field splitting. In particular, a magnetic field induced crossover of the local crystal fields has been observed in the GdVO{sub 4}:Eu{sup 3+} crystal, which resulted from the alignment of Gd{sup 3+} magnetic moment in high magnetic fields; and a hexagonally symmetric local crystal fields was observed in the YPO{sub 4} nanocrystals at the Eu{sup 3+} sites characterized by the special axial and rhombic crystal field terms. These distinct Zeeman splitting behaviors uncover the crystal fields-related local symmetry of luminescent Eu{sup 3+} centers in different hosts or magnetic environments, which are significant for their applications in optics and optoelectronics.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Local strain effect on the band gap engineering of graphene by a first-principles study

We have systematically investigated the effect of local strain on electronic properties of graphene by first-principles calculations. Two major types of local strain, oriented along the zigzag and the armchair directions, have been studied. We find that local strain with a proper range and strength along the zigzag direction results in opening of significant band gaps in graphene, on the order of 10{sup −1 }eV; whereas, local strain along the armchair direction cannot open a significant band gap in graphene. Our results show that appropriate local strain can effectively open and tune the band gap in graphene; therefore, the electronic and transport properties of graphene can also be modified.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2015

Local hybrid functionals with orbital-free mixing functions and balanced elimination of self-interaction error

The recently introduced density overlap regions indicator (DORI) [P. de Silva and C. Corminboeuf, J. Chem. Theory Comput. 10(9), 3745–3756 (2014)] is a density-dependent scalar field revealing regions of high density overlap between shells, atoms, and molecules. In this work, we exploit its properties to construct local hybrid exchange-correlation functionals aiming at balanced reduction of the self-interaction error. We show that DORI can successfully replace the ratio of the von Weizsäcker and exact positive-definite kinetic energy densities, which is commonly used in mixing functions of local hybrids. Additionally, we introduce several semi-empirical parameters to control the local and global admixture of exact exchange. The most promising of our local hybrids clearly outperforms the underlying semi-local functionals as well as their global hybrids.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Preliminary results of local earthquake tomography around Bali, Lombok, and Sumbawa regions

Bali, Sumbawa, and Lombok regions are located in active tectonic influence by Indo-Australia plate subducts beneath Sunda plate in southern part and local back-arc thrust in northern part the region. Some active volcanoes also lie from eastern part of Java, Bali, Lombok and Sumbawa regions. Previous studies have conducted subsurface seismic velocity imaging using regional and global earthquake data around the region. In this study, we used P-arrival time from local earthquake networks compiled by MCGA, Indonesia within time periods of 2009 up to 2013 to determine seismic velocity structure and simultaneously hypocenter adjustment by applying seismic tomography inversion method. For the tomographic inversion procedure, we started from 1-D initial velocity structure. We evaluated the resolution of tomography inversion results through checkerboard test and calculating derivative weigh sum. The preliminary results of tomography inversion show fairly clearly high seismic velocity subducting Indo-Australian and low velocity anomaly around volcano regions. The relocated hypocenters seem to cluster around the local fault system such as back-arc thrust fault in northern part of the region and around local fault in Sumbawa regions. Our local earthquake tomography results demonstrated consistent with previous studies and improved the resolution. For future works, we will determine S-wave velocity structure using S-wave arrival time to enhance our understanding of geological processes and for much better interpretation.

58 GEOSCIENCES↗
DOE OSTI2015

Oscillator strengths, first-order properties, and nuclear gradients for local ADC(2)

We describe theory and implementation of oscillator strengths, orbital-relaxed first-order properties, and nuclear gradients for the local algebraic diagrammatic construction scheme through second order. The formalism is derived via time-dependent linear response theory based on a second-order unitary coupled cluster model. The implementation presented here is a modification of our previously developed algorithms for Laplace transform based local time-dependent coupled cluster linear response (CC2LR); the local approximations thus are state specific and adaptive. The symmetry of the Jacobian leads to considerable simplifications relative to the local CC2LR method; as a result, a gradient evaluation is about four times less expensive. Test calculations show that in geometry optimizations, usually very similar geometries are obtained as with the local CC2LR method (provided that a second-order method is applicable). As an exemplary application, we performed geometry optimizations on the low-lying singlet states of chlorophyllide a.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Propagation of localized structures in relativistic magnetized electron-positron plasmas using particle-in-cell simulations

We use a particle-in-cell simulation to study the propagation of localized structures in a magnetized electron-positron plasma with relativistic finite temperature. We use as initial condition for the simulation an envelope soliton solution of the nonlinear Schrödinger equation, derived from the relativistic two fluid equations in the strongly magnetized limit. This envelope soliton turns out not to be a stable solution for the simulation and splits in two localized structures propagating in opposite directions. However, these two localized structures exhibit a soliton-like behavior, as they keep their profile after they collide with each other due to the periodic boundary conditions. We also observe the formation of localized structures in the evolution of a spatially uniform circularly polarized Alfvén wave. In both cases, the localized structures propagate with an amplitude independent velocity.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2015

Local equilibrium and the second law of thermodynamics for irreversible systems with thermodynamic inertia

Validity of local equilibrium has been questioned for non-equilibrium systems which are characterized by delayed response. In particular, for systems with non-zero thermodynamic inertia, the assumption of local equilibrium leads to negative values of the entropy production, which is in contradiction with the second law of thermodynamics. In this paper, we address this question by suggesting a variational formulation of irreversible evolution of a system with non-zero thermodynamic inertia. We introduce the Lagrangian, which depends on the properties of the normal and the so-called “mirror-image” systems. We show that the standard evolution equations, in particular, the Maxwell-Cattaneo-Vernotte equation, can be derived from the variational procedure without going beyond the assumption of local equilibrium. We also argue that the second law of thermodynamics in non-equilibrium should be understood as a consequence of the variational procedure and the property of local equilibrium. For systems with instantaneous response this leads to the standard requirement of the local instantaneous entropy production being always positive. However, if a system is characterized by delayed response, the formulation of the second law of thermodynamics should be altered. In particular, the quantity, which is always positive, is not the instantaneous entropy production, but the entropy production averaged over a proper time interval.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Local conductance: A means to extract polarization and depolarizing fields near domain walls in ferroelectrics

Conducting atomic force microscopy images of bulk semiconducting BaTiO{sub 3} surfaces show clear stripe domain contrast. High local conductance correlates with strong out-of-plane polarization (mapped independently using piezoresponse force microscopy), and current-voltage characteristics are consistent with dipole-induced alterations in Schottky barriers at the metallic tip-ferroelectric interface. Indeed, analyzing current-voltage data in terms of established Schottky barrier models allows relative variations in the surface polarization, and hence the local domain structure, to be determined. Fitting also reveals the signature of surface-related depolarizing fields concentrated near domain walls. Domain information obtained from mapping local conductance appears to be more surface-sensitive than that from piezoresponse force microscopy. In the right materials systems, local current mapping could therefore represent a useful complementary technique for evaluating polarization and local electric fields with nanoscale resolution.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Local conditions for the Pauli potential in order to yield self-consistent electron densities exhibiting proper atomic shell structure

The local conditions for the Pauli potential that are necessary in order to yield self-consistent electron densities from orbital-free calculations are investigated for approximations that are expressed with the help of a local position variable. It is shown that those local conditions also apply when the Pauli potential is given in terms of the electron density. An explicit formula for the Ne atom is given, preserving the local conditions during the iterative procedure. The resulting orbital-free electron density exhibits proper shell structure behavior and is in close agreement with the Kohn-Sham electron density. This study demonstrates that it is possible to obtain self-consistent orbital-free electron densities with proper atomic shell structure from simple one-point approximations for the Pauli potential at local density level.

74 ATOMIC AND MOLECULAR PHYSICS↗