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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 901 records · Page 50
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Effects of local compositional and structural disorder on vacancy formation in entropy-stabilized oxides from first-principles

Entropic stabilization has evolved into a strategy to create new oxide materials and realize novel functional properties engineered through the alloy composition. Achieving an atomistic understanding of these properties to enable their design, however, has been challenging due to the local compositional and structural disorder that underlies their fundamental structure-property relationships. Here, we combine high-throughput atomistic calculations and linear regression algorithms to investigate the role of local configurational and structural disorder on the thermodynamics of vacancy formation in (MgCoNiCuZn)O-based entropy-stabilized oxides (ESOs) and their influence on the electrical properties. We find that the cation-vacancy formation energies decrease with increasing local tensile strain caused by the deviation of the bond lengths in ESOs from the equilibrium bond length in the binary oxides. The oxygen-vacancy formation strongly depends on structural distortions associated with the local configuration of chemical species. Vacancies in ESOs exhibit deep thermodynamic transition levels that inhibit electrical conduction. By applying the charge-neutrality condition, we determine that the equilibrium concentrations of both oxygen and cation vacancies increase with increasing Cu mole fraction. Our results demonstrate that tuning the local chemistry and associated structural distortions by varying alloy composition acts an engineering principle that enables controlled defect formation in multi-component alloys.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Observation of magnetic islands in tokamak plasmas during the suppression of edge-localized modes

In tokamaks, a leading platform for fusion energy, periodic filamentary plasma eruptions known as edge-localized modes occur in plasmas with high-energy confinement and steep pressure profiles at the plasma edge. These edge-localized modes could damage the tokamak wall but can be suppressed using small three-dimensional magnetic perturbations. Here we demonstrate that these magnetic perturbations can change the magnetic topology just inside the steep gradient region of the plasma edge. We identify signatures of a magnetic island, and their observation is linked to the suppression of edge-localized modes. We compare high-resolution measurements of perturbed magnetic surfaces with predictions from ideal magnetohydrodynamic theory where the magnetic topology is preserved. Although ideal magnetohydrodynamics adequately describes the measurements in plasmas exhibiting edge-localized modes, it proves insufficient for plasmas where these modes are suppressed. Nonlinear resistive magnetohydrodynamic modelling supports this observation. Our study experimentally confirms the predicted role of magnetic islands in inhibiting the occurrence of edge-localized modes. This will be beneficial for physics-based predictions in future fusion devices to control these modes.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2017

Localized-itinerant dichotomy and unconventional magnetism in SrRu2O6

Electron correlations tend to generate local magnetic moments that usually order if the lattices are not too frustrated. The hexagonal compound SrRu$_2$O$_6$ has a relatively high N{\'e}el temperature but small local moments, which seem to be at odds with the nominal valence of Ru$^{5+}$ in the $t_{2g}^3$ configuration. Here, we investigate the electronic and magnetic properties of SrRu$_2$O$_6$ using density functional theory (DFT) combined with dynamical mean field theory (DMFT). We find that the strong hybridization between Ru $d$ and O $p$ states results in a Ru valence that is closer to $+4$, leading to the small ordered moment, consistent with a DFT prediction. While the agreement with DFT might indicate that SrRu$_2$O$_6$ is in the weak coupling regime, our DMFT studies provide evidence from the mass enhancement and local moment formation that indicate correlation effects play a significant role. The local moment per Ru site is about a factor 2 larger than the ordered moment at low temperatures and remains finite in the whole temperature range investigated. Our theoretical N{\'e}el temperature $\sim 700$~K is in reasonable agreement with experimental observations. Due to a small lattice distortion, the degenerate $t_{2g}$ manifold is split and the quasiparticle weight is renormalized significantly in the $a_{1g}$ state, while correlation effects in $e_g'$ states are about a factor of 2--3 weaker. SrRu$_2$O$_6$ is a unique system in which localized and itinerant electrons coexist with the proximity to an orbitally-selective Mott transition within the $t_{2g}$ sector.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Flexural phonons in supported graphene: from pinning to localization

We identify graphene layer on a disordered substrate as a system where localization of phonons can be observed. Generally, observation of localization for scattering waves is not simple, because the Rayleigh scattering is inversely proportional to a high power of wavelength. The situation is radically different for the out of plane vibrations, so-called flexural phonons, scattered by pinning centers induced by a substrate. In this case, the scattering time for vanishing wave vector tends to a finite limit. One may, therefore, expect that physics of the flexural phonons exhibits features characteristic for electron localization in two dimensions, albeit without complications caused by the electron-electron interactions. We confirm this idea by calculating statistical properties of the Anderson localization of flexural phonons for a model of elastic sheet in the presence of the pinning centers. Finally, we discuss possible manifestations of the flexural phonons, including the localized ones, in the electronic thermal conductance.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

The importance of localized modes spectral contribution to thermal conductivity in amorphous polymers

Abstract Polymers are a unique class of materials from the perspective of normal mode analysis. Polymers consist of individual chains with repeating units and strong intra-chain covalent bonds, and amorphous arrangements among chains with weak inter-chain van der Waals and for some polymers also electrostatic interactions. Intuitively, this strong heterogeneity in bond strength can give rise to special features in the constituent phonons, but such effects have not been studied deeply before. Here, we use lattice dynamics and molecular dynamics to perform modal analysis of the thermal conductivity in amorphous polymers. We find an abnormally large population of localized modes in amorphous polymers, which is fundamentally different from amorphous inorganic materials. Contrary to the common picture of thermal transport, localized modes in amorphous polymers are found to be the dominant contributors to thermal conductivity. We find that a significant portion of the localization happens within individual chains, but heat is dominantly conducted when localized modes involve two chains. These results suggest localized modes generally play a key role in thermal transport for different polymers. The results provide an alternative perspective on why polymer thermal conductivity is generally quite low and gives insight into how to potentially change it.

36 MATERIALS SCIENCE↗
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 OSTI2011

Response to 'Comment on 'Controllable local modification of fractured Nb-doped SrTiO{sub 3} surfaces' [Appl. Phys. Lett. 98, 256102 (2011)'.

In their comment, Chen et al. try to argue that the experimentally observed controllable voltage-induced surface modification, which was attributed to a local electric field-induced atom transfer from the surface to the tip, is rather caused by either an oxidation process and/or a resistance change. In this response, we will show that we can rule out these two effects in our experiment. The statements by Chen et al. are based on two arguments: (1) the tip modification after transferring an adatom should alter the dI/dV contrast, which was not seen in our experiments and (2) the vacuum conditions in our experiment are similar to earlier reports on resistance switching. First, Chen et al. discuss that the adsorption on the tip should alter the topographic contrast, as many papers have reported. In fact, in our experiments we frequently observed tip modifications at high bias voltage. These typically result in slight changes in scanning tunneling spectroscopy data [see, for example, the spectra in Fig. 3(b) in Ref. 4 and Fig. 2(d) of Ref. 5] but only weakly affected the topographic contrast. Second, Chen et al. claim that oxidation is another possible mechanism to explain our experimental observations. To support this claim, they compare our results to an earlier publication showing resistance switching. In fact, the resistance switching mechanism is related to oxygen vacancy migration or local surface oxidation. The mechanism of oxygen vacancy migration requires a 'forming' process with a threshold current in the order of microampere or even milliampere. In our experimental setup, however, we used tunneling currents in the order of 50 pA. Even during surface modification, which was performed at open feedback loop conditions with voltage pulse of up to 3 or -5 V, the maximum transient current did not exceed a few nanoampere. Therefore, we can safely exclude oxygen vacancy migration as a potential mechanism for the observed surface modification. As a second potential mechanism Chen et al. mention a local surface oxidation process. However, the total pressure at high-vacuum conditions used in experiments, where resistance switching was observed (10{sup -7} torr in Ref. 3) is three order magnitude higher than in our experiment performed under ultrahigh vacuum (UHV) conditions (below 10{sup -10} torr). Furthermore, mass spectra measured with a residual gas analyzer show that the main residue gas in our UHV system is hydrogen ({approx} 90%). Water, oxygen, and other oxygen-related gases are negligible with a partial pressure in the order of 10{sup -12} torr range or lower. Therefore, we can also exclude that local oxidation with reactants from the residual gas causes the observed modifications. In addition, in our experiment, the refilling of the modified areas at negative bias could not be observed with fresh tip, even for bias voltages as high as -10 V. In short, the mechanism for the modification on the UHV in situ fractured Nb:SrTiO{sub 3} (Nb-doped Strontium titanate) surfaces with scanning tunneling microscope (STM) tip is different from the mechanisms such as local surface oxidation or filament formation, used to explain the largecurrent induced resistance switching works.

08 HYDROGEN↗
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↗