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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 1,261 records · Page 70
All sourcesNASA NTRSDOE OSTI
DOE OSTI2013

The Origin of Local Strain in Highly Epitaxial Oxide Thin Films

The ability to control the microstructures and physical properties of hetero-epitaxial functional oxide thin films and artificial structures is a long-sought goal in functional materials research. Normally, only the lattice misfit between the film and the substrate is considered to govern the physical properties of the epitaxial films. In fact, the mismatch of film unit cell arrangement and the Surface-Step-Terrace (SST) dimension of the substrate, named as ‘‘SST residual matching’’, is another key factor that significantly influence the properties of the epitaxial film. The nature of strong local strain induced from both lattice mismatch and the SST residual matching on ferroelectric (Ba,Sr)TiO3 and ferromagnetic (La,Ca)MnO3 thin films are systematically investigated and it is demonstrated that this combined effect has a dramatic impact on the physical properties of highly epitaxial oxide thin films. A giant anomalous magnetoresistance effect (,1010) was achieved from the as-designed vicinal surfaces.

SURFACES, INTERFACES AND THIN FILMS↗
DOE OSTI2014

Strain-controlled thermal conductivity in ferroic twinned films

Large reversible changes of thermal conductivity are induced by mechanical stress, and the corresponding device is a key element for phononics applications. We show that the thermal conductivity k of ferroic twinned thin films can be reversibly controlled by strain. Nonequilibrium molecular dynamics simulations reveal that thermal conductivity decreases linearly with the number of twin boundaries perpendicular to the direction of heat flow. Our demonstration of large and reversible changes in thermal conductivity driven by strain may inspire the design of controllable thermal switches for thermal logic gates and all-solid-state cooling devices.

SURFACES, INTERFACES AND THIN FILMS↗
DOE OSTI2015

Engineering Heteromaterials to Control Lithium Ion Transport Pathways

Safe and efficient operation of lithium ion batteries requires precisely directed flow of lithium ions and electrons to control the first directional volume changes in anode and cathode materials. Understanding and controlling the lithium ion transport in battery electrodes becomes crucial to the design of high performance and durable batteries. Recent work revealed that the chemical potential barriers encountered at the surfaces of heteromaterials play an important role in directing lithium ion transport at nanoscale. Here, we utilize in situ transmission electron microscopy to demonstrate that we can switch lithiation pathways from radial to axial to grain-by-grain lithiation through the systematic creation of heteromaterial combinations in the Si-Ge nanowire system. Lastly, our systematic studies show that engineered materials at nanoscale can overcome the intrinsic orientation-dependent lithiation, and open new pathways to aid in the development of compact, safe, and efficient batteries.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Gate-tunable electron interaction in high-κ dielectric films

The two-dimensional (2D) logarithmic character of Coulomb interaction between charges and the resulting logarithmic confinement is a remarkable inherent property of high dielectric constant (high-k) thin films with far reaching implications. Most and foremost, this is the charge Berezinskii-Kosterlitz-Thouless transition with the notable manifestation, low-temperature superinsulating topological phase. Here we show that the range of the confinement can be tuned by the external gate electrode and unravel a variety of electrostatic interactions in high-k films. Lastly, our findings open a unique laboratory for the in-depth study of topological phase transitions and a plethora of related phenomena, ranging from criticality of quantum metal- and superconductor-insulator transitions to the effects of charge-trapping and Coulomb scalability in memory nanodevices.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Characterization of Thin Film Materials using SCAN meta-GGA, an Accurate Nonempirical Density Functional

We discuss self-consistently obtained ground-state electronic properties of monolayers of graphene and a number of ’beyond graphene’ compounds, including films of transition-metal dichalcogenides (TMDs), using the recently proposed strongly constrained and appropriately normed (SCAN) meta-generalized gradient approximation (meta-GGA) to the density functional theory. The SCAN meta-GGA results are compared with those based on the local density approximation (LDA) as well as the generalized gradient approximation (GGA). As expected, the GGA yields expanded lattices and softened bonds in relation to the LDA, but the SCAN meta-GGA systematically improves the agreement with experiment. Our study suggests the efficacy of the SCAN functional for accurate modeling of electronic structures of layered materials in high-throughput calculations more generally.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Directing the adsorption and assembly of laponite nano-discs at oil–water interfaces

Achieving tunable controls on the adsorption and self-assembly of nanoscale building blocks at immiscible fluid interfaces is essential for synthesizing advanced materials, stabilizing emulsions, and the sustainable storage and recovery of fluids. Although extensive efforts have been directed toward resolving the assembly of spherical nanoparticles at water–hydrocarbon interfaces, 2D nanoparticles have received far less attention. In this study, we developed novel controls to direct the adsorption and assembly of 2D laponite nano-discs (diameter = ∼30 nm and thickness = ∼1 nm) at water–heptane interfaces using traces of sodium dodecyl sulfate (SDS) surfactant, demonstrated by advanced in situ small-angle X-ray scattering, atomic force microscopy, spinning drop tensiometer measurements and molecular dynamics simulations. The results show that SDS surfactant displaces the adsorbed laponite nano-discs from the interface toward the aqueous phase. The extent of this displacement increases with SDS concentration such that high SDS concentrations convert laponite-rich interfaces to SDS-rich interfaces free of laponite nano-discs. This transformation is associated with significant alterations in the rheological and nanomechanical properties of the host interface. In this context, reduction in interfacial tension and interfacial stiffness and an increase in the interfacial deformation is observed on increasing the SDS concentration from 0 to 0.1 wt%. The displacement of laponite nano-discs from the interface is driven by strong electrostatic interactions between the hydrophilic SDS group and interfacial water molecules. These studies unlock new insights into the adsorption and assembly of 2D nanoscale particles at water–hydrocarbons interfaces that are relevant for various applications related to energy and environmental science and engineering.

interfacial tension↗
DOE OSTI2012

Strain relaxation of metastable SiGe/Si: Investigation with two complementary X-ray techniques

Metastable and strain relaxed SiGe layers with about 20% Ge content have been grown by molecular beam epitaxy on Si substrates at 550 deg. C. The thickness regime of metastability and the onset of strain relaxation were investigated on dust particle free surfaces obtained by careful chemical cleaning and epitaxy loading under clean room conditions. Compared to earlier results true metastable regime without misfit dislocations was obtained up to 140 nm thickness. The onset of strain relaxation started with heterogeneous nucleation sites of misfit dislocations. X-ray topography proved to be a unique monitoring tool to observe a low density of single dislocations. From these results we suggested to define a critical thickness band with lower bound t{sub cl} from dislocation nucleation to an upper bound t{sub co} (600 nm in our case) defined by the onset of considerable strain relaxation. The strain relief was measured by X-ray diffraction (reciprocal space mapping) and found to be very abrupt (76% strain relaxation at 800 nm thickness).

36 MATERIALS SCIENCE↗
DOE OSTI2015

Phase-field simulations of GaN growth by selective area epitaxy from complex mask geometries

Three-dimensional phase-field simulations of GaN growth by selective area epitaxy were performed. The model includes a crystallographic-orientation-dependent deposition rate and arbitrarily complex mask geometries. The orientation-dependent deposition rate can be determined from experimental measurements of the relative growth rates of low-index crystallographic facets. Growth on various complex mask geometries was simulated on both c-plane and a-plane template layers. Agreement was observed between simulations and experiment, including complex phenomena occurring at the intersections between facets. The sources of the discrepancies between simulated and experimental morphologies were also investigated. The model provides a route to optimize masks and processing conditions during materials synthesis for solar cells, light-emitting diodes, and other electronic and opto-electronic applications.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Hard x-ray photoelectron spectroscopy equipment developed at beamline BL46XU of SPring-8 for industrial researches

Hard X-ray photoelectron spectroscopy (HAXPES) is a powerful tool for investigating the chemical and electronic states of bulk and buried interface in a non-destructive manner due to the large probing depth of this technique. At BL46XU of SPring-8, there are two HAXPES systems equipped with different electron spectrometers, which can be utilized appropriately according to the purpose in various industrial researches. In this article, these systems are outlined, and two typical examples of HAXPES studies performed by them are presented, which focus on the silicidation at Ni/SiC interface and the energy distribution of interface states at SiO{sub 2}/a-InGaZnO.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2013

Coherent Vibrational Dynamics and High-Resolution Nonlinear Spectroscopy: A Comparison with the Air/DMSO Liquid Interface

In this report we present a comparative study on the C-H stretching vibrations at air/DMSO (dimethyl sulfoxide) interface with both the free-induction decay (FID) coherent vibrational dynamics and sub-wavenumber high resolution sum-frequency generation vibrational spectroscopy measurements. In principle the frequency-domain and time-domain spectroscopic measurements should generate identical information for a given molecular system. However, when the molecular systems are with several coupled or overlapping vibrational modes, to obtain detailed spectroscopic and coherent dynamics information is not as straightforward and rather difficult from either the time-domain or the frequency domain measurements. For the case of air/DMSO interface that is with moderately complex vibrational spectra, we show that the frequency-domain measurement with sub-wavenumber high-resolution SFGVS is probably more advantageous than the time-domain measurement in obtaining quantitative understanding of the structure and coherent dynamics of the molecular interface.

Air/DMSO interface↗
DOE OSTI2016

Second International Workshop on Ambient Pressure X-ray Photoelectron Spectroscopy

The Second International Workshop on Ambient Pressure X-ray Photoelectron Spectroscopy (APXPS) was held at Lawrence Berkeley National Laboratory (LBNL) in Berkeley, CA, from December 7-9, 2015. It brought together more than 100 participants from 17 countries. The workshop followed the inaugural meeting at the French synchrotron SOLEIL in December 2014, which was organized by François Rochet. The strong interest in these workshops reflects the growth of the APXPS community over the last decade, with instruments now operational at more than 12 synchrotrons around the world (see SRN, Vol. 27, No. 2, pp. 14–23 (2014)), and a steady increase in the number of laboratory instruments. Finally, APXPS has established itself as an important method for the investigation of surfaces and interfaces under in situ and operando conditions, including liquid/vapor and liquid/solid interfaces.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Monte Carlo Simulations of Crystal Defects in Open Ensembles

Zero- and two-dimensional crystal defects form in open statistical ensembles, such as the grand canonical, that are usually inaccessible with conventional simulation techniques. This longstanding challenge is overcome with a new Hamiltonian Monte Carlo method that samples energy-biased gradual transformations. In conclusion, the method enables free energy calculations for nonideal point defects and the direct prediction of finite-temperature interface structures.

Grain boundaries↗
DOE OSTI2019

Next generation of extreme-resolution electron beam lithography

In top down nanofabrication research facilities around the world, the direct-write high-resolution patterning tool of choice is overwhelmingly electron beam lithography. Remarkably small features can be written in a variety of polymeric resists [V. R. Manfrinato et al., Nano Lett. 14, 4406 (2014); V. R. Manfrinato, A. Stein, L. Zhang, Y. Nam, K. G. Yager, E. A. Stach, and C. T. Black, Nano Lett. 17, 4562 (2017)]. However, this technology, which in this article the authors will refer to as conventional electron beam lithography (CEBL), is reaching its practical resolution and precision limits [V. R. Manfrinato et al., Nano Lett. 14, 4406 (2014)]. Hydrogen depassivation lithography (HDL) [J. N. Randall, J. W. Lyding, S. Schmucker, J. R. Von Ehr, J. Ballard, R. Saini, and Y. Ding, J. Vac. Sci. Technol. B 27, 2764 (2009); J. N. Randall, J. B. Ballard, J. W. Lyding, S. Schmucker, J. R. Von Ehr, R. Saini, H. Xu, and Y. Ding, Microelectron. Eng. 87, 955 (2010)] is a different version of electron beam lithography that is not limited in resolution and precision in the way that CEBL is. It uses a cold field emitter, a scanning tunneling microscope (STM) tip, to deliver a small spot of electrons on a Si (100) 2 × 1 H-passivated surface to expose a self-developing resist that is a monolayer of H adsorbed to the Si surface. Subnanometer features [S. Chen, H. Xu, K. E. J. Goh, L. Liu, and J. N. Randall, Nanotechnology 23, 275301 (2012)], and even the removal of single H atoms can be routinely accomplished [M. A. Walsh and M. C. Hersam, Annu. Rev. Phys. Chem. 60, 193 (2009)]. It is known that the H desorption process at low biases is a multielectron process [E. Foley, A. Kam, J. Lyding, and P. Avouris, Phys. Rev. Lett. 80, 1336 (1998)], but the tunneling distribution of the electrons from the STM tip to the Si surface lattice is not known. The authors have developed a simple model that demonstrates that the combination of two highly nonlinear processes creates a much higher contrast exposure mechanism than CEBL. Currently, HDL has been used almost exclusively on the Si (100) surface and has a limited number of pattern transfer techniques including Si and Ge patterned epitaxy, selective atomic layer deposition of TiO2 followed by reactive ion etching [J. B. Ballard, T. W. Sisson, J. H. G. Owen, W. R. Owen, E. Fuchs, J. Alexander, J. N. Randall, and J. R. Von Ehr, J. Vac. Sci. Technol. B 31, 06FC01 (2013)], and selective deposition of dopant atoms for quantum devices and materials [Workshop on 2D Quantum MetaMaterials held at NIST, Gaithersburg, MD, April 25–26, 2018, edited by J. Owen and W. P. Kirk]. While the throughput of HDL is very low, going parallel in a big way appears promising [J. N. Randall, J. H. G. Owen, J. Lake, R. Saini, E. Fuchs, M. Mahdavi, S. O. R. Moheimani, and B. C. Schaefer, J. Vac. Sci. Technol. B 36, 6 (2018)]. However, the most exciting aspect of HDL is its atomic-scale resolution and precision, which is key to nanoscale research. The authors see HDL emerging as the ultimate high-resolution patterning tool in top down nanofabrication research facilities.

42 ENGINEERING↗
DOE OSTI2012

Spectroscopy of Charge Carriers and Traps in Field-Doped Organic Semiconductors

This research project aims to achieve quantitative and molecular level understanding of charge carriers and traps in field-doped organic semiconductors via in situ optical absorption spectroscopy, in conjunction with time-resolved electrical measurements. During the funding period, we have made major progress in three general areas: (1) probed charge injection at the interface between a polymeric semiconductor and a polymer electrolyte dielectric and developed a thermodynamic model to quantitatively describe the transition from electrostatic to electrochemical doping; (2) developed vibrational Stark effect to probe electric field at buried organic semiconductor interfaces; (3) used displacement current measurement (DCM) to study charge transport at organic/dielectric interfaces and charge injection at metal/organic interfaces.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Functional Imaging of Hybrid Nanostructures: Visualization of Mechanisms for Solar Energy Utilization

The report describes advances in understanding the interaction of light with hybrid nanostructured materials, and the influence of physical and electronic structure on the flow of excess energetic charge carriers to support the design and optimization of new materials for photoelectrical and photoelectrochemical energy conversion. Raman scattering, multi-wavelength optical excitation, and numerical modeling are combined with electrical transport measurements on model hybrid materials structures and devices to resolve, in energy and space, the absorption of light, the generation of excess energetic charge carriers, and the efficiency of their separation to generate electrical and chemical energy. Appropriate combinations of spatially-resolved, time-resolved, and spectrally-resolved measurements are used to isolate and quantify various steps in the energy conversion process, including geometrically and plasmonically enhanced absorption, the generation of carriers with excess energy, and the efficiency with which the carriers can move to and perform useful chemistry at interfaces.

14 SOLAR ENERGY↗
DOE OSTI2020

Biogeochemical Processes Across Aquatic Interfaces

The aquatic interfaces exposing terrestrial soils to oxic-anoxic regime shifts represent biogeochemical “hotspots” that are extremely sensitive to climate and environmental change. However, processes and interaction across theses aquatic interfaces are poorly understood and underrepresented in current Earth system models. In this project, we aim to develop predictive understanding of the feedbacks between microbial systems and geochemical environments that determine emergent ecosystem behaviors and resilience in response to disturbances. We use experimental, mechanistic modeling and meta-analysis tools to elucidate interactions among soil, water, geomorphology and microbiology that regulate the molecular transformations and fluxes of carbon, nutrients, and redox-sensitive compounds across aquatic interfaces.

58 GEOSCIENCES↗